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 3hvu_1_A DATA FIRST_RESID -5 DATA SEQUENCE YFQSNAMMNQ DIEKVLISEE QIQEKVLELG AIIAEDYKNT VPLAIGVLKG DATA SEQUENCE AMPFMADLLK RTDTYLEMDF MAVSSYGHST VSTGEVKILK DLDTSVEGRD DATA SEQUENCE ILIVEDIIDS GLTLSYLVDL FKYRKAKSVK IVTLLDKPTG RKVDLKADYV DATA SEQUENCE GFTVPHEFVV GYGLDYKEQY RNLPYVGVLK PSVYS 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 -5 Y HA 0.000 nan 4.550 nan 0.000 0.201 -5 Y C 0.000 175.964 175.900 0.107 0.000 1.272 -5 Y CA 0.000 58.146 58.100 0.077 0.000 1.940 -5 Y CB 0.000 38.481 38.460 0.036 0.000 1.050 -4 F N 6.036 125.848 119.950 -0.231 0.000 2.467 -4 F HA 0.557 5.080 4.527 -0.007 0.000 0.362 -4 F C -0.329 175.175 175.800 -0.494 0.000 1.090 -4 F CA 0.545 58.379 58.000 -0.277 0.000 1.202 -4 F CB 0.647 39.567 39.000 -0.134 0.000 1.113 -4 F HN 0.551 nan 8.300 nan 0.000 0.541 -3 Q N 4.470 123.597 119.800 -1.122 0.000 2.356 -3 Q HA 0.527 4.863 4.340 -0.007 0.000 0.270 -3 Q C -1.071 174.297 176.000 -1.053 0.000 1.058 -3 Q CA -0.935 54.315 55.803 -0.921 0.000 0.802 -3 Q CB 2.272 30.654 28.738 -0.593 0.000 1.303 -3 Q HN 0.803 nan 8.270 nan 0.000 0.444 -2 S N 0.895 116.173 115.700 -0.704 0.000 2.697 -2 S HA 0.459 4.925 4.470 -0.007 0.000 0.289 -2 S C -0.613 173.873 174.600 -0.190 0.000 1.149 -2 S CA -1.006 56.930 58.200 -0.439 0.000 0.850 -2 S CB 1.257 64.313 63.200 -0.240 0.000 1.151 -2 S HN 0.591 nan 8.310 nan 0.000 0.491 -1 N N 0.745 119.384 118.700 -0.101 0.000 2.395 -1 N HA 0.353 5.089 4.740 -0.007 0.000 0.246 -1 N C -0.014 175.480 175.510 -0.026 0.000 1.246 -1 N CA 0.431 53.448 53.050 -0.054 0.000 0.879 -1 N CB 0.562 39.032 38.487 -0.028 0.000 1.098 -1 N HN 0.962 nan 8.380 nan 0.000 0.444 0 A N 3.499 126.308 122.820 -0.018 0.000 2.440 0 A HA 0.401 4.717 4.320 -0.007 0.000 0.251 0 A C -0.074 177.522 177.584 0.019 0.000 1.089 0 A CA -0.049 51.990 52.037 0.005 0.000 0.779 0 A CB 0.022 19.026 19.000 0.005 0.000 1.022 0 A HN 0.652 nan 8.150 nan 0.000 0.492 1 M N 3.050 122.676 119.600 0.043 0.000 2.465 1 M HA 0.319 4.795 4.480 -0.007 0.000 0.316 1 M C 0.835 177.189 176.300 0.090 0.000 1.121 1 M CA -0.448 54.886 55.300 0.058 0.000 0.934 1 M CB 1.613 34.254 32.600 0.068 0.000 1.692 1 M HN 0.846 nan 8.290 nan 0.000 0.444 2 M N 1.470 121.132 119.600 0.104 0.000 2.149 2 M HA -0.254 4.222 4.480 -0.007 0.000 0.261 2 M C 1.508 177.951 176.300 0.238 0.000 1.064 2 M CA 2.115 57.532 55.300 0.196 0.000 1.102 2 M CB -0.728 31.984 32.600 0.185 0.000 1.369 2 M HN 0.825 nan 8.290 nan 0.000 0.408 3 N N 0.598 119.415 118.700 0.195 0.000 2.258 3 N HA -0.241 4.495 4.740 -0.007 0.000 0.187 3 N C 1.276 176.866 175.510 0.133 0.000 1.012 3 N CA 1.630 54.793 53.050 0.188 0.000 0.870 3 N CB -0.690 37.889 38.487 0.154 0.000 0.977 3 N HN 0.506 nan 8.380 nan 0.000 0.434 4 Q N -0.669 119.201 119.800 0.117 0.000 2.291 4 Q HA -0.053 4.283 4.340 -0.007 0.000 0.205 4 Q C 0.506 176.556 176.000 0.083 0.000 0.970 4 Q CA 1.132 56.987 55.803 0.088 0.000 0.876 4 Q CB 0.056 28.842 28.738 0.080 0.000 0.935 4 Q HN 0.496 nan 8.270 nan 0.000 0.455 5 D N -0.427 120.044 120.400 0.119 0.000 2.339 5 D HA 0.048 4.684 4.640 -0.007 0.000 0.217 5 D C -0.049 176.260 176.300 0.016 0.000 1.050 5 D CA 0.313 54.363 54.000 0.083 0.000 0.856 5 D CB 0.536 41.449 40.800 0.188 0.000 0.922 5 D HN 0.113 nan 8.370 nan 0.000 0.518 6 I N 1.450 122.054 120.570 0.056 0.000 2.315 6 I HA 0.083 4.249 4.170 -0.007 0.000 0.291 6 I C 1.613 177.747 176.117 0.028 0.000 1.006 6 I CA -0.267 61.063 61.300 0.049 0.000 1.265 6 I CB 1.702 39.792 38.000 0.151 0.000 1.387 6 I HN -0.187 nan 8.210 nan 0.000 0.475 7 E N 6.792 126.998 120.200 0.010 0.000 2.051 7 E HA -0.130 4.216 4.350 -0.007 0.000 0.192 7 E C 0.084 176.685 176.600 0.002 0.000 0.991 7 E CA 1.684 58.085 56.400 0.003 0.000 0.799 7 E CB 0.393 30.097 29.700 0.006 0.000 0.748 7 E HN 0.699 nan 8.360 nan 0.000 0.449 8 K N -2.332 118.072 120.400 0.006 0.000 2.642 8 K HA 0.358 4.674 4.320 -0.007 0.000 0.290 8 K C -1.558 175.031 176.600 -0.018 0.000 1.006 8 K CA -0.775 55.501 56.287 -0.018 0.000 0.869 8 K CB 1.349 33.837 32.500 -0.019 0.000 1.499 8 K HN -0.110 nan 8.250 nan 0.000 0.403 9 V N 3.527 123.390 119.914 -0.085 0.000 2.385 9 V HA 0.122 4.238 4.120 -0.007 0.000 0.269 9 V C 0.616 176.669 176.094 -0.069 0.000 1.043 9 V CA -0.488 61.744 62.300 -0.113 0.000 0.906 9 V CB 0.732 32.367 31.823 -0.313 0.000 0.995 9 V HN 0.787 nan 8.190 nan 0.000 0.467 10 L N 7.612 128.817 121.223 -0.029 0.000 2.068 10 L HA 0.390 4.726 4.340 -0.007 0.000 0.204 10 L C 0.584 177.373 176.870 -0.134 0.000 1.076 10 L CA 1.732 56.535 54.840 -0.063 0.000 0.753 10 L CB 0.185 42.216 42.059 -0.046 0.000 0.910 10 L HN 0.615 nan 8.230 nan 0.000 0.439 11 I N -0.003 120.470 120.570 -0.162 0.000 2.468 11 I HA 0.242 4.408 4.170 -0.007 0.000 0.285 11 I C -0.097 175.910 176.117 -0.183 0.000 1.039 11 I CA -0.604 60.514 61.300 -0.303 0.000 1.074 11 I CB 1.734 39.392 38.000 -0.569 0.000 1.228 11 I HN 0.074 nan 8.210 nan 0.000 0.436 12 S N 3.444 119.047 115.700 -0.162 0.000 2.614 12 S HA 0.178 4.644 4.470 -0.007 0.000 0.265 12 S C 1.019 175.574 174.600 -0.075 0.000 1.303 12 S CA -0.341 57.802 58.200 -0.095 0.000 1.000 12 S CB 1.721 64.865 63.200 -0.093 0.000 0.935 12 S HN 0.801 nan 8.310 nan 0.000 0.551 13 E N 0.601 120.796 120.200 -0.010 0.000 2.085 13 E HA -0.220 4.126 4.350 -0.007 0.000 0.194 13 E C 1.428 178.015 176.600 -0.022 0.000 0.994 13 E CA 1.580 57.968 56.400 -0.020 0.000 0.801 13 E CB -0.207 29.525 29.700 0.053 0.000 0.743 13 E HN 0.785 nan 8.360 nan 0.000 0.453 14 E N 0.657 120.853 120.200 -0.008 0.000 2.077 14 E HA -0.206 4.140 4.350 -0.007 0.000 0.193 14 E C 2.092 178.708 176.600 0.026 0.000 0.989 14 E CA 1.374 57.780 56.400 0.009 0.000 0.800 14 E CB -0.150 29.553 29.700 0.005 0.000 0.746 14 E HN 0.371 nan 8.360 nan 0.000 0.452 15 Q N -0.109 119.698 119.800 0.012 0.000 2.079 15 Q HA -0.086 4.250 4.340 -0.007 0.000 0.200 15 Q C 2.287 178.390 176.000 0.171 0.000 0.974 15 Q CA 1.073 56.924 55.803 0.080 0.000 0.840 15 Q CB -0.146 28.585 28.738 -0.012 0.000 0.898 15 Q HN 0.326 nan 8.270 nan 0.000 0.430 16 I N 0.765 121.355 120.570 0.033 0.000 2.127 16 I HA -0.321 3.845 4.170 -0.007 0.000 0.241 16 I C 2.388 178.568 176.117 0.104 0.000 1.075 16 I CA 1.070 62.394 61.300 0.040 0.000 1.334 16 I CB -0.325 37.498 38.000 -0.295 0.000 1.040 16 I HN 0.253 nan 8.210 nan 0.000 0.405 17 Q N 0.385 120.221 119.800 0.060 0.000 2.124 17 Q HA -0.258 4.078 4.340 -0.007 0.000 0.202 17 Q C 1.975 178.028 176.000 0.088 0.000 0.977 17 Q CA 1.540 57.392 55.803 0.082 0.000 0.850 17 Q CB -0.503 28.273 28.738 0.062 0.000 0.901 17 Q HN 0.592 nan 8.270 nan 0.000 0.429 18 E N 0.764 121.017 120.200 0.088 0.000 2.085 18 E HA -0.235 4.111 4.350 -0.007 0.000 0.194 18 E C 1.862 178.510 176.600 0.079 0.000 0.994 18 E CA 1.427 57.873 56.400 0.077 0.000 0.801 18 E CB 0.141 29.888 29.700 0.079 0.000 0.743 18 E HN 0.012 nan 8.360 nan 0.000 0.453 19 K N 0.248 120.717 120.400 0.115 0.000 2.062 19 K HA -0.065 4.251 4.320 -0.007 0.000 0.205 19 K C 1.954 178.610 176.600 0.094 0.000 1.051 19 K CA 1.214 57.534 56.287 0.056 0.000 0.941 19 K CB -0.462 32.039 32.500 0.002 0.000 0.719 19 K HN 0.062 nan 8.250 nan 0.000 0.440 20 V N 1.479 121.492 119.914 0.165 0.000 2.332 20 V HA -0.235 3.881 4.120 -0.007 0.000 0.248 20 V C 2.322 178.466 176.094 0.084 0.000 1.055 20 V CA 1.934 64.341 62.300 0.179 0.000 1.038 20 V CB -0.477 31.477 31.823 0.219 0.000 0.651 20 V HN 0.420 nan 8.190 nan 0.000 0.450 21 L N -0.123 121.140 121.223 0.067 0.000 2.083 21 L HA -0.223 4.113 4.340 -0.007 0.000 0.209 21 L C 2.567 179.451 176.870 0.024 0.000 1.083 21 L CA 2.251 57.113 54.840 0.037 0.000 0.752 21 L CB -0.242 41.839 42.059 0.036 0.000 0.899 21 L HN 0.478 nan 8.230 nan 0.000 0.433 22 E N -0.030 120.187 120.200 0.028 0.000 2.028 22 E HA -0.230 4.116 4.350 -0.007 0.000 0.191 22 E C 2.307 178.917 176.600 0.018 0.000 0.988 22 E CA 1.335 57.746 56.400 0.019 0.000 0.799 22 E CB -0.141 29.564 29.700 0.009 0.000 0.755 22 E HN 0.576 nan 8.360 nan 0.000 0.447 23 L N 0.273 121.510 121.223 0.023 0.000 2.017 23 L HA -0.088 4.248 4.340 -0.007 0.000 0.208 23 L C 2.707 179.538 176.870 -0.064 0.000 1.073 23 L CA 1.206 56.048 54.840 0.003 0.000 0.745 23 L CB -0.752 41.340 42.059 0.054 0.000 0.894 23 L HN 0.326 nan 8.230 nan 0.000 0.432 24 G N -0.338 108.432 108.800 -0.050 0.000 2.442 24 G HA2 -0.258 3.698 3.960 -0.007 0.000 0.219 24 G HA3 -0.258 3.698 3.960 -0.007 0.000 0.219 24 G C 1.752 176.621 174.900 -0.052 0.000 1.141 24 G CA 0.886 45.940 45.100 -0.075 0.000 0.763 24 G HN 0.479 nan 8.290 nan 0.000 0.554 25 A N 0.573 123.380 122.820 -0.022 0.000 1.898 25 A HA 0.136 4.452 4.320 -0.007 0.000 0.216 25 A C 2.388 179.975 177.584 0.005 0.000 1.181 25 A CA 1.109 53.143 52.037 -0.006 0.000 0.620 25 A CB -0.275 18.728 19.000 0.005 0.000 0.819 25 A HN 0.370 nan 8.150 nan 0.000 0.442 26 I N -0.389 120.186 120.570 0.009 0.000 2.252 26 I HA -0.228 3.938 4.170 -0.007 0.000 0.245 26 I C 2.242 178.380 176.117 0.034 0.000 1.102 26 I CA 1.207 62.535 61.300 0.047 0.000 1.385 26 I CB -0.271 37.791 38.000 0.104 0.000 1.064 26 I HN 0.285 nan 8.210 nan 0.000 0.414 27 I N 0.708 121.235 120.570 -0.072 0.000 2.315 27 I HA -0.260 3.906 4.170 -0.007 0.000 0.248 27 I C 2.791 178.972 176.117 0.105 0.000 1.117 27 I CA 1.198 62.468 61.300 -0.050 0.000 1.404 27 I CB -0.439 37.414 38.000 -0.244 0.000 1.071 27 I HN 0.171 nan 8.210 nan 0.000 0.419 28 A N 0.530 123.369 122.820 0.031 0.000 1.902 28 A HA -0.277 4.039 4.320 -0.007 0.000 0.217 28 A C 2.217 179.845 177.584 0.073 0.000 1.181 28 A CA 2.141 54.206 52.037 0.046 0.000 0.623 28 A CB -0.551 18.452 19.000 0.005 0.000 0.818 28 A HN 0.415 nan 8.150 nan 0.000 0.443 29 E N 0.573 120.806 120.200 0.054 0.000 2.077 29 E HA -0.182 4.164 4.350 -0.007 0.000 0.193 29 E C 1.225 177.844 176.600 0.033 0.000 0.989 29 E CA 1.725 58.150 56.400 0.042 0.000 0.800 29 E CB -0.295 29.426 29.700 0.035 0.000 0.746 29 E HN 0.526 nan 8.360 nan 0.000 0.452 30 D N -1.073 119.351 120.400 0.041 0.000 2.264 30 D HA -0.126 4.510 4.640 -0.007 0.000 0.208 30 D C 0.416 176.555 176.300 -0.268 0.000 0.966 30 D CA 0.893 54.844 54.000 -0.082 0.000 0.864 30 D CB -0.020 40.757 40.800 -0.038 0.000 0.933 30 D HN 0.375 nan 8.370 nan 0.000 0.499 31 Y N -0.036 120.274 120.300 0.016 0.000 2.696 31 Y HA 0.248 4.794 4.550 -0.008 0.000 0.260 31 Y C 1.628 177.538 175.900 0.017 0.000 1.165 31 Y CA -0.542 57.564 58.100 0.011 0.000 1.189 31 Y CB 0.409 38.865 38.460 -0.007 0.000 1.180 31 Y HN -0.248 nan 8.280 nan 0.000 0.538 32 K N 0.481 120.942 120.400 0.101 0.000 2.077 32 K HA -0.248 4.068 4.320 -0.007 0.000 0.213 32 K C 1.224 177.872 176.600 0.081 0.000 1.051 32 K CA 2.023 58.359 56.287 0.081 0.000 0.929 32 K CB 0.007 32.532 32.500 0.042 0.000 0.715 32 K HN 0.409 nan 8.250 nan 0.000 0.451 33 N N -0.151 118.581 118.700 0.053 0.000 2.290 33 N HA -0.059 4.677 4.740 -0.007 0.000 0.179 33 N C 0.892 176.423 175.510 0.036 0.000 1.016 33 N CA 1.112 54.182 53.050 0.034 0.000 0.871 33 N CB 0.055 38.547 38.487 0.009 0.000 0.987 33 N HN 0.318 nan 8.380 nan 0.000 0.431 34 T N -1.765 112.827 114.554 0.064 0.000 2.940 34 T HA 0.551 4.897 4.350 -0.007 0.000 0.288 34 T C -0.072 174.686 174.700 0.097 0.000 1.033 34 T CA -0.822 61.314 62.100 0.061 0.000 1.033 34 T CB 2.362 71.265 68.868 0.058 0.000 1.079 34 T HN -0.244 nan 8.240 nan 0.000 0.496 35 V N 4.424 124.371 119.914 0.054 0.000 2.339 35 V HA 0.353 4.469 4.120 -0.007 0.000 0.261 35 V C -1.810 174.291 176.094 0.011 0.000 1.058 35 V CA -1.514 60.815 62.300 0.047 0.000 0.897 35 V CB 0.268 32.107 31.823 0.026 0.000 1.052 35 V HN 0.792 nan 8.190 nan 0.000 0.480 36 P HA 0.280 nan 4.420 nan 0.000 0.278 36 P C -0.857 176.351 177.300 -0.154 0.000 1.266 36 P CA -0.723 62.319 63.100 -0.096 0.000 0.807 36 P CB 1.543 33.067 31.700 -0.292 0.000 1.094 37 L N 0.985 122.102 121.223 -0.177 0.000 2.264 37 L HA 0.554 4.890 4.340 -0.007 0.000 0.287 37 L C -0.330 176.383 176.870 -0.262 0.000 1.039 37 L CA -0.744 53.972 54.840 -0.207 0.000 0.829 37 L CB -0.167 41.768 42.059 -0.206 0.000 1.211 37 L HN 0.400 nan 8.230 nan 0.000 0.427 38 A N 6.359 129.011 122.820 -0.279 0.000 2.279 38 A HA 0.612 4.928 4.320 -0.007 0.000 0.306 38 A C -0.435 176.952 177.584 -0.328 0.000 1.300 38 A CA -0.456 51.404 52.037 -0.296 0.000 0.925 38 A CB -0.330 18.493 19.000 -0.296 0.000 1.152 38 A HN 0.748 nan 8.150 nan 0.000 0.544 39 I N 0.353 120.755 120.570 -0.281 0.000 2.530 39 I HA 0.857 5.023 4.170 -0.007 0.000 0.297 39 I C 0.167 176.186 176.117 -0.162 0.000 1.011 39 I CA -0.756 60.372 61.300 -0.288 0.000 1.107 39 I CB 2.076 39.937 38.000 -0.231 0.000 1.285 39 I HN 0.452 nan 8.210 nan 0.000 0.436 40 G N 5.127 113.832 108.800 -0.157 0.000 2.461 40 G HA2 0.620 4.576 3.960 -0.007 0.000 0.323 40 G HA3 0.620 4.576 3.960 -0.007 0.000 0.323 40 G C -1.171 173.846 174.900 0.196 0.000 1.229 40 G CA -0.800 44.345 45.100 0.074 0.000 0.941 40 G HN 0.602 nan 8.290 nan 0.000 0.477 41 V N 3.470 123.485 119.914 0.169 0.000 2.406 41 V HA 0.257 4.373 4.120 -0.007 0.000 0.272 41 V C 0.660 176.835 176.094 0.135 0.000 1.043 41 V CA -0.523 61.870 62.300 0.155 0.000 0.915 41 V CB 0.866 32.762 31.823 0.122 0.000 0.988 41 V HN 0.558 nan 8.190 nan 0.000 0.466 42 L N 4.883 126.178 121.223 0.121 0.000 2.467 42 L HA 0.245 4.581 4.340 -0.007 0.000 0.270 42 L C 1.284 178.174 176.870 0.033 0.000 1.205 42 L CA 0.063 54.937 54.840 0.057 0.000 0.828 42 L CB 0.332 42.398 42.059 0.012 0.000 1.101 42 L HN 0.659 nan 8.230 nan 0.000 0.479 43 K N 1.398 121.805 120.400 0.012 0.000 2.348 43 K HA 0.077 4.393 4.320 -0.007 0.000 0.194 43 K C 1.884 178.488 176.600 0.006 0.000 1.052 43 K CA 0.598 56.882 56.287 -0.005 0.000 1.004 43 K CB 0.247 32.735 32.500 -0.021 0.000 0.873 43 K HN 0.896 nan 8.250 nan 0.000 0.523 44 G N 1.716 110.529 108.800 0.021 0.000 2.450 44 G HA2 -0.289 3.667 3.960 -0.007 0.000 0.220 44 G HA3 -0.289 3.667 3.960 -0.007 0.000 0.220 44 G C 1.535 176.459 174.900 0.040 0.000 1.130 44 G CA 1.080 46.195 45.100 0.025 0.000 0.760 44 G HN 0.328 nan 8.290 nan 0.000 0.557 45 A N 0.050 122.917 122.820 0.078 0.000 2.119 45 A HA 0.259 4.575 4.320 -0.007 0.000 0.216 45 A C 2.167 179.808 177.584 0.094 0.000 1.152 45 A CA 1.246 53.359 52.037 0.128 0.000 0.708 45 A CB -0.297 18.798 19.000 0.157 0.000 0.805 45 A HN 0.382 nan 8.150 nan 0.000 0.460 46 M N 0.299 119.924 119.600 0.043 0.000 2.082 46 M HA -0.141 4.335 4.480 -0.007 0.000 0.258 46 M C -0.824 175.440 176.300 -0.060 0.000 1.071 46 M CA 2.422 57.728 55.300 0.010 0.000 1.103 46 M CB -1.137 31.434 32.600 -0.049 0.000 1.307 46 M HN 0.171 nan 8.290 nan 0.000 0.409 47 P HA -0.187 nan 4.420 nan 0.000 0.215 47 P C 1.432 178.530 177.300 -0.337 0.000 1.153 47 P CA 1.326 64.229 63.100 -0.329 0.000 0.853 47 P CB -0.485 30.844 31.700 -0.618 0.000 0.788 48 F N -0.174 119.493 119.950 -0.473 0.000 2.113 48 F HA -0.091 4.433 4.527 -0.006 0.000 0.297 48 F C 2.320 178.121 175.800 0.001 0.000 1.103 48 F CA 1.307 59.234 58.000 -0.121 0.000 1.248 48 F CB -0.947 38.079 39.000 0.043 0.000 0.999 48 F HN -0.235 nan 8.300 nan 0.000 0.475 49 M N 0.049 119.554 119.600 -0.159 0.000 2.108 49 M HA -0.144 4.332 4.480 -0.007 0.000 0.261 49 M C 2.240 178.439 176.300 -0.169 0.000 1.066 49 M CA 2.044 57.197 55.300 -0.245 0.000 1.107 49 M CB -0.390 32.172 32.600 -0.065 0.000 1.356 49 M HN 0.234 nan 8.290 nan 0.000 0.406 50 A N 0.318 123.095 122.820 -0.071 0.000 1.858 50 A HA -0.207 4.109 4.320 -0.007 0.000 0.216 50 A C 1.753 179.316 177.584 -0.035 0.000 1.190 50 A CA 2.171 54.188 52.037 -0.035 0.000 0.617 50 A CB -1.013 17.980 19.000 -0.012 0.000 0.827 50 A HN 0.554 nan 8.150 nan 0.000 0.443 51 D N -0.598 119.805 120.400 0.004 0.000 2.117 51 D HA -0.108 4.528 4.640 -0.007 0.000 0.197 51 D C 1.887 178.181 176.300 -0.011 0.000 0.987 51 D CA 1.236 55.273 54.000 0.061 0.000 0.829 51 D CB -0.368 40.571 40.800 0.231 0.000 0.961 51 D HN 0.319 nan 8.370 nan 0.000 0.460 52 L N 0.725 121.869 121.223 -0.133 0.000 1.994 52 L HA -0.119 4.217 4.340 -0.007 0.000 0.208 52 L C 2.240 179.004 176.870 -0.177 0.000 1.071 52 L CA 1.485 56.191 54.840 -0.223 0.000 0.745 52 L CB -0.606 41.106 42.059 -0.579 0.000 0.892 52 L HN 0.010 nan 8.230 nan 0.000 0.431 53 L N -0.082 121.027 121.223 -0.190 0.000 2.131 53 L HA -0.211 4.125 4.340 -0.007 0.000 0.210 53 L C 2.503 179.309 176.870 -0.106 0.000 1.092 53 L CA 1.729 56.475 54.840 -0.156 0.000 0.759 53 L CB -0.852 41.114 42.059 -0.156 0.000 0.903 53 L HN 0.446 nan 8.230 nan 0.000 0.435 54 K N -0.391 119.964 120.400 -0.075 0.000 2.439 54 K HA -0.066 4.250 4.320 -0.007 0.000 0.197 54 K C 1.441 178.013 176.600 -0.047 0.000 1.041 54 K CA 0.626 56.881 56.287 -0.053 0.000 0.970 54 K CB 0.032 32.514 32.500 -0.030 0.000 0.773 54 K HN 0.201 nan 8.250 nan 0.000 0.479 55 R N 1.055 121.525 120.500 -0.050 0.000 2.393 55 R HA 0.115 4.451 4.340 -0.007 0.000 0.244 55 R C -0.256 176.012 176.300 -0.053 0.000 0.920 55 R CA 0.181 56.259 56.100 -0.036 0.000 1.076 55 R CB 0.887 31.179 30.300 -0.013 0.000 1.119 55 R HN 0.035 nan 8.270 nan 0.000 0.524 56 T N 1.566 116.073 114.554 -0.077 0.000 2.929 56 T HA 0.067 4.413 4.350 -0.007 0.000 0.331 56 T C -0.393 174.258 174.700 -0.082 0.000 1.120 56 T CA -0.436 61.613 62.100 -0.085 0.000 0.973 56 T CB 1.260 70.054 68.868 -0.123 0.000 1.036 56 T HN -0.098 nan 8.240 nan 0.000 0.502 57 D N 3.109 123.470 120.400 -0.065 0.000 2.608 57 D HA 0.224 4.860 4.640 -0.007 0.000 0.224 57 D C -0.082 176.170 176.300 -0.081 0.000 1.123 57 D CA 0.413 54.366 54.000 -0.078 0.000 1.030 57 D CB -0.012 40.754 40.800 -0.058 0.000 1.093 57 D HN 0.422 nan 8.370 nan 0.000 0.497 58 T N 1.300 115.791 114.554 -0.106 0.000 2.830 58 T HA 0.218 4.564 4.350 -0.007 0.000 0.322 58 T C -1.156 173.479 174.700 -0.108 0.000 1.501 58 T CA -0.625 61.432 62.100 -0.072 0.000 1.036 58 T CB 0.184 69.070 68.868 0.029 0.000 1.379 58 T HN -0.007 nan 8.240 nan 0.000 0.493 59 Y N 3.336 123.622 120.300 -0.023 0.000 2.632 59 Y HA 0.454 5.001 4.550 -0.005 0.000 0.329 59 Y C 0.522 176.391 175.900 -0.051 0.000 1.174 59 Y CA 0.160 58.240 58.100 -0.033 0.000 1.469 59 Y CB 0.244 38.692 38.460 -0.021 0.000 1.242 59 Y HN 0.554 nan 8.280 nan 0.000 0.540 60 L N 0.395 121.650 121.223 0.053 0.000 2.775 60 L HA 0.657 4.993 4.340 -0.007 0.000 0.263 60 L C -1.233 175.607 176.870 -0.050 0.000 1.017 60 L CA -1.416 53.405 54.840 -0.032 0.000 0.891 60 L CB 2.082 44.070 42.059 -0.117 0.000 1.482 60 L HN 0.557 nan 8.230 nan 0.000 0.410 61 E N 1.238 121.386 120.200 -0.087 0.000 2.256 61 E HA 0.788 5.134 4.350 -0.007 0.000 0.267 61 E C -1.427 175.077 176.600 -0.160 0.000 0.892 61 E CA -0.988 55.356 56.400 -0.094 0.000 0.775 61 E CB 2.310 31.968 29.700 -0.070 0.000 1.207 61 E HN 0.714 nan 8.360 nan 0.000 0.420 62 M N 2.001 121.497 119.600 -0.174 0.000 2.472 62 M HA 0.464 4.940 4.480 -0.007 0.000 0.331 62 M C -0.821 175.258 176.300 -0.368 0.000 1.170 62 M CA -0.718 54.401 55.300 -0.301 0.000 1.009 62 M CB 1.726 34.170 32.600 -0.260 0.000 1.672 62 M HN 0.618 nan 8.290 nan 0.000 0.453 63 D N 0.578 120.599 120.400 -0.631 0.000 2.643 63 D HA 0.651 5.287 4.640 -0.007 0.000 0.283 63 D C -1.946 173.802 176.300 -0.919 0.000 1.242 63 D CA -0.202 53.485 54.000 -0.522 0.000 0.863 63 D CB 1.946 42.606 40.800 -0.233 0.000 1.382 63 D HN 0.380 nan 8.370 nan 0.000 0.444 64 F N -0.138 119.804 119.950 -0.012 0.000 2.631 64 F HA 0.567 5.090 4.527 -0.006 0.000 0.308 64 F C -0.037 175.783 175.800 0.033 0.000 1.097 64 F CA -0.702 57.302 58.000 0.007 0.000 0.952 64 F CB 1.873 40.873 39.000 -0.001 0.000 1.307 64 F HN 0.045 nan 8.300 nan 0.000 0.450 65 M N 1.692 121.438 119.600 0.243 0.000 2.644 65 M HA 0.834 5.310 4.480 -0.007 0.000 0.304 65 M C -1.119 175.267 176.300 0.144 0.000 1.215 65 M CA -0.963 54.444 55.300 0.179 0.000 0.871 65 M CB 2.588 35.299 32.600 0.185 0.000 1.740 65 M HN 0.683 nan 8.290 nan 0.000 0.464 66 A N 1.653 124.532 122.820 0.097 0.000 2.374 66 A HA 0.862 5.178 4.320 -0.007 0.000 0.305 66 A C -0.952 176.652 177.584 0.034 0.000 1.053 66 A CA -0.671 51.399 52.037 0.055 0.000 0.726 66 A CB 1.265 20.283 19.000 0.030 0.000 1.229 66 A HN 0.797 nan 8.150 nan 0.000 0.431 67 V N 0.044 119.965 119.914 0.012 0.000 3.130 67 V HA 1.000 5.116 4.120 -0.007 0.000 0.310 67 V C -0.260 175.792 176.094 -0.069 0.000 1.158 67 V CA -0.166 62.119 62.300 -0.026 0.000 1.029 67 V CB 1.582 33.403 31.823 -0.003 0.000 1.057 67 V HN 1.655 nan 8.190 nan 0.000 0.436 68 S N 0.680 116.296 115.700 -0.141 0.000 2.595 68 S HA 0.725 5.191 4.470 -0.007 0.000 0.281 68 S C -0.387 174.060 174.600 -0.255 0.000 1.117 68 S CA -0.215 57.887 58.200 -0.164 0.000 0.873 68 S CB 1.531 64.638 63.200 -0.155 0.000 1.108 68 S HN 1.665 nan 8.310 nan 0.000 0.477 69 S N -0.036 115.553 115.700 -0.186 0.000 2.580 69 S HA 0.400 4.866 4.470 -0.007 0.000 0.274 69 S C -0.381 174.111 174.600 -0.179 0.000 1.329 69 S CA -0.368 57.733 58.200 -0.165 0.000 1.036 69 S CB -0.061 63.093 63.200 -0.077 0.000 0.919 69 S HN 0.654 nan 8.310 nan 0.000 0.515 70 Y N 3.388 123.651 120.300 -0.062 0.000 2.461 70 Y HA 0.330 4.875 4.550 -0.008 0.000 0.277 70 Y C 1.592 177.476 175.900 -0.026 0.000 1.182 70 Y CA 0.603 58.674 58.100 -0.047 0.000 1.276 70 Y CB -0.134 38.286 38.460 -0.066 0.000 1.087 70 Y HN 1.041 nan 8.280 nan 0.000 0.519 71 G N -0.503 108.357 108.800 0.099 0.000 2.460 71 G HA2 -0.278 3.678 3.960 -0.007 0.000 0.207 71 G HA3 -0.278 3.678 3.960 -0.007 0.000 0.207 71 G C 0.666 175.613 174.900 0.077 0.000 1.170 71 G CA -0.002 45.150 45.100 0.086 0.000 1.151 71 G HN 0.284 nan 8.290 nan 0.000 0.575 72 H N 1.655 120.738 119.070 0.021 0.000 2.529 72 H HA 0.044 4.596 4.556 -0.007 0.000 0.277 72 H C 2.704 178.035 175.328 0.005 0.000 0.999 72 H CA 2.072 58.126 56.048 0.010 0.000 1.256 72 H CB -0.012 29.754 29.762 0.006 0.000 1.402 72 H HN 0.487 nan 8.280 nan 0.000 0.566 73 S N -1.029 114.711 115.700 0.067 0.000 2.522 73 S HA -0.055 4.411 4.470 -0.007 0.000 0.227 73 S C 1.779 176.358 174.600 -0.035 0.000 0.986 73 S CA 0.771 58.980 58.200 0.014 0.000 0.929 73 S CB -0.214 62.985 63.200 -0.003 0.000 0.769 73 S HN 0.174 nan 8.310 nan 0.000 0.529 74 T N 1.773 116.306 114.554 -0.034 0.000 3.148 74 T HA 0.184 4.530 4.350 -0.007 0.000 0.253 74 T C 1.283 175.915 174.700 -0.113 0.000 1.134 74 T CA 0.461 62.520 62.100 -0.069 0.000 1.051 74 T CB -0.082 68.754 68.868 -0.054 0.000 0.959 74 T HN 0.338 nan 8.240 nan 0.000 0.525 75 V N 1.032 120.845 119.914 -0.167 0.000 3.471 75 V HA 0.014 4.130 4.120 -0.007 0.000 0.258 75 V C 2.420 178.433 176.094 -0.135 0.000 1.192 75 V CA 0.976 63.149 62.300 -0.212 0.000 1.116 75 V CB -0.026 31.519 31.823 -0.463 0.000 0.792 75 V HN 0.543 nan 8.190 nan 0.000 0.459 76 S N 1.575 117.220 115.700 -0.092 0.000 2.324 76 S HA -0.122 4.344 4.470 -0.007 0.000 0.210 76 S C 1.923 176.507 174.600 -0.027 0.000 1.027 76 S CA 1.345 59.522 58.200 -0.038 0.000 0.945 76 S CB -0.738 62.455 63.200 -0.011 0.000 0.908 76 S HN 0.583 nan 8.310 nan 0.000 0.496 77 T N -2.953 111.582 114.554 -0.032 0.000 3.040 77 T HA 0.522 4.868 4.350 -0.007 0.000 0.250 77 T C 1.511 176.205 174.700 -0.010 0.000 1.058 77 T CA 0.701 62.798 62.100 -0.005 0.000 0.988 77 T CB 0.085 68.960 68.868 0.011 0.000 0.993 77 T HN 1.392 nan 8.240 nan 0.000 0.519 78 G N 1.549 110.307 108.800 -0.069 0.000 2.176 78 G HA2 -0.277 3.679 3.960 -0.007 0.000 0.253 78 G HA3 -0.277 3.679 3.960 -0.007 0.000 0.253 78 G C -0.158 174.550 174.900 -0.319 0.000 0.979 78 G CA 0.175 45.220 45.100 -0.093 0.000 0.641 78 G HN 0.848 nan 8.290 nan 0.000 0.530 79 E N 0.573 120.484 120.200 -0.481 0.000 2.480 79 E HA 0.352 4.698 4.350 -0.007 0.000 0.258 79 E C 0.765 177.070 176.600 -0.492 0.000 0.984 79 E CA 0.354 56.159 56.400 -0.993 0.000 0.930 79 E CB 0.459 29.868 29.700 -0.486 0.000 0.936 79 E HN 0.909 nan 8.360 nan 0.000 0.466 80 V N 1.533 121.106 119.914 -0.567 0.000 3.046 80 V HA 0.485 4.601 4.120 -0.007 0.000 0.316 80 V C -0.385 175.594 176.094 -0.192 0.000 1.104 80 V CA -1.209 60.943 62.300 -0.247 0.000 1.006 80 V CB 1.682 33.406 31.823 -0.164 0.000 1.058 80 V HN 0.642 nan 8.190 nan 0.000 0.440 81 K N 2.128 122.176 120.400 -0.588 0.000 2.276 81 K HA 0.517 4.833 4.320 -0.007 0.000 0.285 81 K C -0.676 175.832 176.600 -0.154 0.000 1.062 81 K CA -0.539 55.449 56.287 -0.498 0.000 0.918 81 K CB 0.682 32.658 32.500 -0.873 0.000 1.055 81 K HN 0.749 nan 8.250 nan 0.000 0.477 82 I N 6.919 127.487 120.570 -0.002 0.000 2.436 82 I HA -0.037 4.129 4.170 -0.007 0.000 0.289 82 I C 1.006 177.133 176.117 0.016 0.000 1.083 82 I CA -0.083 61.239 61.300 0.037 0.000 1.372 82 I CB 0.698 38.753 38.000 0.091 0.000 1.408 82 I HN 0.679 nan 8.210 nan 0.000 0.516 83 L N 5.556 126.784 121.223 0.007 0.000 2.316 83 L HA 0.214 4.550 4.340 -0.007 0.000 0.207 83 L C 0.945 177.831 176.870 0.027 0.000 1.070 83 L CA 0.551 55.394 54.840 0.004 0.000 0.820 83 L CB -0.057 41.993 42.059 -0.014 0.000 0.992 83 L HN 0.494 nan 8.230 nan 0.000 0.466 84 K N 0.650 121.077 120.400 0.045 0.000 2.601 84 K HA 0.191 4.507 4.320 -0.007 0.000 0.249 84 K C -1.701 174.951 176.600 0.087 0.000 0.966 84 K CA -0.387 55.936 56.287 0.060 0.000 0.827 84 K CB 2.244 34.777 32.500 0.055 0.000 1.178 84 K HN -0.199 nan 8.250 nan 0.000 0.437 85 D N 2.742 123.194 120.400 0.087 0.000 2.423 85 D HA 0.332 4.968 4.640 -0.007 0.000 0.255 85 D C 0.174 176.533 176.300 0.098 0.000 1.174 85 D CA -0.443 53.621 54.000 0.106 0.000 1.008 85 D CB 0.890 41.747 40.800 0.096 0.000 1.101 85 D HN 0.475 nan 8.370 nan 0.000 0.516 86 L N 1.307 122.588 121.223 0.097 0.000 2.461 86 L HA 0.075 4.411 4.340 -0.007 0.000 0.272 86 L C 1.142 178.032 176.870 0.034 0.000 1.197 86 L CA -0.325 54.544 54.840 0.049 0.000 0.836 86 L CB 0.360 42.422 42.059 0.004 0.000 1.105 86 L HN 0.339 nan 8.230 nan 0.000 0.477 87 D N -0.251 120.162 120.400 0.021 0.000 2.347 87 D HA -0.019 4.617 4.640 -0.007 0.000 0.215 87 D C 0.706 177.007 176.300 0.001 0.000 0.976 87 D CA 0.745 54.756 54.000 0.019 0.000 0.884 87 D CB 0.309 41.123 40.800 0.023 0.000 0.915 87 D HN 0.535 nan 8.370 nan 0.000 0.526 88 T N -1.032 113.512 114.554 -0.016 0.000 2.883 88 T HA 0.388 4.734 4.350 -0.007 0.000 0.296 88 T C -0.640 174.041 174.700 -0.031 0.000 1.117 88 T CA -0.745 61.340 62.100 -0.025 0.000 1.006 88 T CB 1.426 70.270 68.868 -0.040 0.000 1.191 88 T HN -0.026 nan 8.240 nan 0.000 0.508 89 S N 1.314 116.996 115.700 -0.029 0.000 2.585 89 S HA 0.288 4.754 4.470 -0.007 0.000 0.273 89 S C 1.259 175.826 174.600 -0.055 0.000 1.339 89 S CA -0.630 57.553 58.200 -0.029 0.000 1.028 89 S CB 1.022 64.208 63.200 -0.024 0.000 0.906 89 S HN 0.497 nan 8.310 nan 0.000 0.528 90 V N 0.682 120.565 119.914 -0.051 0.000 2.725 90 V HA 0.066 4.182 4.120 -0.007 0.000 0.247 90 V C 1.393 177.449 176.094 -0.063 0.000 1.058 90 V CA 0.927 63.179 62.300 -0.080 0.000 1.080 90 V CB -1.020 30.781 31.823 -0.036 0.000 0.713 90 V HN 1.007 nan 8.190 nan 0.000 0.465 91 E N 0.777 120.946 120.200 -0.052 0.000 2.694 91 E HA 0.078 4.424 4.350 -0.007 0.000 0.250 91 E C 1.308 177.881 176.600 -0.044 0.000 0.963 91 E CA 0.787 57.155 56.400 -0.052 0.000 0.949 91 E CB -0.167 29.500 29.700 -0.055 0.000 0.911 91 E HN 0.519 nan 8.360 nan 0.000 0.500 92 G N 4.241 113.018 108.800 -0.037 0.000 2.184 92 G HA2 -0.273 3.683 3.960 -0.007 0.000 0.264 92 G HA3 -0.273 3.683 3.960 -0.007 0.000 0.264 92 G C 0.096 174.980 174.900 -0.027 0.000 0.975 92 G CA 0.270 45.353 45.100 -0.029 0.000 0.642 92 G HN 0.484 nan 8.290 nan 0.000 0.536 93 R N 0.834 121.310 120.500 -0.040 0.000 2.500 93 R HA 0.435 4.771 4.340 -0.007 0.000 0.277 93 R C -0.609 175.675 176.300 -0.026 0.000 1.026 93 R CA -0.815 55.259 56.100 -0.044 0.000 1.058 93 R CB 0.554 30.804 30.300 -0.083 0.000 1.078 93 R HN 0.194 nan 8.270 nan 0.000 0.509 94 D N 2.650 123.053 120.400 0.006 0.000 2.365 94 D HA 0.188 4.824 4.640 -0.007 0.000 0.237 94 D C 0.177 176.478 176.300 0.002 0.000 1.190 94 D CA -0.112 53.930 54.000 0.069 0.000 0.867 94 D CB 1.081 41.998 40.800 0.194 0.000 1.050 94 D HN 0.124 nan 8.370 nan 0.000 0.491 95 I N 2.994 123.543 120.570 -0.034 0.000 2.342 95 I HA 0.206 4.372 4.170 -0.007 0.000 0.291 95 I C 0.167 176.246 176.117 -0.063 0.000 1.010 95 I CA -0.775 60.442 61.300 -0.138 0.000 1.308 95 I CB 1.091 38.937 38.000 -0.257 0.000 1.400 95 I HN 0.175 nan 8.210 nan 0.000 0.488 96 L N 8.433 129.570 121.223 -0.145 0.000 2.316 96 L HA 0.540 4.876 4.340 -0.007 0.000 0.280 96 L C -0.476 176.343 176.870 -0.085 0.000 1.006 96 L CA -0.098 54.680 54.840 -0.104 0.000 0.836 96 L CB 0.867 42.750 42.059 -0.293 0.000 1.221 96 L HN 0.352 nan 8.230 nan 0.000 0.418 97 I N 5.809 126.393 120.570 0.024 0.000 2.325 97 I HA 0.313 4.479 4.170 -0.007 0.000 0.291 97 I C -0.474 175.686 176.117 0.072 0.000 1.019 97 I CA -0.648 60.690 61.300 0.063 0.000 1.302 97 I CB 1.345 39.440 38.000 0.159 0.000 1.401 97 I HN 0.254 nan 8.210 nan 0.000 0.485 98 V N 5.847 125.785 119.914 0.040 0.000 2.370 98 V HA 0.407 4.523 4.120 -0.007 0.000 0.283 98 V C -0.153 176.044 176.094 0.170 0.000 1.023 98 V CA -0.436 61.907 62.300 0.072 0.000 0.857 98 V CB 1.499 33.274 31.823 -0.080 0.000 0.985 98 V HN 0.694 nan 8.190 nan 0.000 0.443 99 E N 2.669 123.039 120.200 0.283 0.000 2.343 99 E HA 0.395 4.741 4.350 -0.007 0.000 0.270 99 E C 0.213 176.978 176.600 0.276 0.000 0.895 99 E CA -0.554 55.992 56.400 0.242 0.000 0.767 99 E CB 1.921 31.720 29.700 0.165 0.000 1.248 99 E HN 0.630 nan 8.360 nan 0.000 0.440 100 D N 2.946 123.442 120.400 0.161 0.000 2.162 100 D HA 0.046 4.682 4.640 -0.007 0.000 0.205 100 D C 0.719 177.011 176.300 -0.013 0.000 0.964 100 D CA 0.629 54.661 54.000 0.053 0.000 0.847 100 D CB 0.486 41.320 40.800 0.056 0.000 0.988 100 D HN 0.355 nan 8.370 nan 0.000 0.480 101 I N -0.640 119.939 120.570 0.016 0.000 2.775 101 I HA 0.362 4.528 4.170 -0.007 0.000 0.295 101 I C -1.686 174.436 176.117 0.009 0.000 1.287 101 I CA -1.086 60.212 61.300 -0.003 0.000 1.029 101 I CB 2.399 40.381 38.000 -0.030 0.000 1.282 101 I HN -0.215 nan 8.210 nan 0.000 0.426 102 I N 6.661 127.236 120.570 0.008 0.000 2.406 102 I HA 0.373 4.539 4.170 -0.007 0.000 0.290 102 I C -0.324 175.785 176.117 -0.013 0.000 0.999 102 I CA -0.264 61.042 61.300 0.011 0.000 1.124 102 I CB 1.662 39.680 38.000 0.030 0.000 1.289 102 I HN 0.629 nan 8.210 nan 0.000 0.441 103 D N 2.446 122.832 120.400 -0.024 0.000 3.054 103 D HA -0.032 4.604 4.640 -0.007 0.000 0.209 103 D C 1.797 178.081 176.300 -0.027 0.000 1.527 103 D CA 1.044 55.017 54.000 -0.045 0.000 1.427 103 D CB 0.060 40.810 40.800 -0.082 0.000 1.059 103 D HN 0.439 nan 8.370 nan 0.000 0.243 104 S N -0.437 115.247 115.700 -0.026 0.000 2.428 104 S HA 0.164 4.630 4.470 -0.007 0.000 0.230 104 S C 1.857 176.456 174.600 -0.002 0.000 1.014 104 S CA 1.716 59.907 58.200 -0.015 0.000 0.957 104 S CB -0.118 63.068 63.200 -0.022 0.000 0.784 104 S HN 0.738 nan 8.310 nan 0.000 0.499 105 G N 1.092 109.894 108.800 0.003 0.000 2.184 105 G HA2 -0.283 3.673 3.960 -0.007 0.000 0.264 105 G HA3 -0.283 3.673 3.960 -0.007 0.000 0.264 105 G C 0.656 175.571 174.900 0.024 0.000 0.975 105 G CA 0.552 45.663 45.100 0.018 0.000 0.642 105 G HN 0.515 nan 8.290 nan 0.000 0.536 106 L N 0.642 121.874 121.223 0.014 0.000 1.976 106 L HA -0.070 4.266 4.340 -0.007 0.000 0.209 106 L C 3.329 180.226 176.870 0.045 0.000 1.071 106 L CA 2.660 57.511 54.840 0.019 0.000 0.746 106 L CB -0.977 41.075 42.059 -0.011 0.000 0.890 106 L HN 0.546 nan 8.230 nan 0.000 0.432 107 T N -2.394 112.179 114.554 0.033 0.000 2.904 107 T HA -0.138 4.208 4.350 -0.007 0.000 0.267 107 T C 1.825 176.582 174.700 0.096 0.000 1.059 107 T CA 0.645 62.782 62.100 0.061 0.000 1.137 107 T CB -0.344 68.537 68.868 0.023 0.000 0.879 107 T HN 0.055 nan 8.240 nan 0.000 0.467 108 L N 1.646 122.909 121.223 0.067 0.000 2.093 108 L HA 0.138 4.474 4.340 -0.007 0.000 0.208 108 L C 2.906 179.807 176.870 0.051 0.000 1.085 108 L CA 1.555 56.435 54.840 0.065 0.000 0.755 108 L CB -1.003 41.097 42.059 0.068 0.000 0.904 108 L HN 0.424 nan 8.230 nan 0.000 0.435 109 S N -1.631 114.104 115.700 0.058 0.000 2.368 109 S HA -0.303 4.163 4.470 -0.007 0.000 0.225 109 S C 2.189 176.812 174.600 0.039 0.000 1.030 109 S CA 1.505 59.733 58.200 0.047 0.000 0.999 109 S CB -0.597 62.635 63.200 0.052 0.000 0.844 109 S HN 0.576 nan 8.310 nan 0.000 0.459 110 Y N 1.718 121.988 120.300 -0.050 0.000 2.181 110 Y HA 0.007 4.553 4.550 -0.005 0.000 0.288 110 Y C 1.893 177.702 175.900 -0.152 0.000 1.146 110 Y CA 1.721 59.776 58.100 -0.074 0.000 1.164 110 Y CB -0.354 38.074 38.460 -0.054 0.000 0.982 110 Y HN 0.268 nan 8.280 nan 0.000 0.515 111 L N -1.373 119.722 121.223 -0.214 0.000 2.056 111 L HA -0.186 4.150 4.340 -0.007 0.000 0.207 111 L C 2.382 178.829 176.870 -0.705 0.000 1.078 111 L CA 0.952 55.458 54.840 -0.557 0.000 0.749 111 L CB -0.803 41.060 42.059 -0.326 0.000 0.901 111 L HN 0.083 nan 8.230 nan 0.000 0.433 112 V N 0.060 119.826 119.914 -0.247 0.000 2.282 112 V HA -0.324 3.792 4.120 -0.007 0.000 0.249 112 V C 1.980 178.031 176.094 -0.071 0.000 1.057 112 V CA 2.074 64.349 62.300 -0.042 0.000 1.032 112 V CB -0.494 31.354 31.823 0.042 0.000 0.645 112 V HN 0.453 nan 8.190 nan 0.000 0.447 113 D N -0.656 119.660 120.400 -0.139 0.000 2.277 113 D HA -0.057 4.579 4.640 -0.007 0.000 0.208 113 D C 1.847 178.066 176.300 -0.135 0.000 0.962 113 D CA 0.569 54.512 54.000 -0.096 0.000 0.865 113 D CB -0.057 40.698 40.800 -0.075 0.000 0.939 113 D HN 0.371 nan 8.370 nan 0.000 0.510 114 L N -0.058 120.954 121.223 -0.352 0.000 2.056 114 L HA -0.101 4.235 4.340 -0.007 0.000 0.207 114 L C 1.758 178.594 176.870 -0.056 0.000 1.078 114 L CA 1.533 56.184 54.840 -0.316 0.000 0.749 114 L CB -0.570 41.106 42.059 -0.639 0.000 0.901 114 L HN -0.162 nan 8.230 nan 0.000 0.433 115 F N 0.302 120.237 119.950 -0.026 0.000 2.186 115 F HA -0.105 4.418 4.527 -0.007 0.000 0.299 115 F C 2.370 178.162 175.800 -0.014 0.000 1.090 115 F CA 1.158 59.149 58.000 -0.015 0.000 1.307 115 F CB -1.024 37.967 39.000 -0.015 0.000 1.019 115 F HN 0.079 nan 8.300 nan 0.000 0.489 116 K N -0.894 119.605 120.400 0.166 0.000 2.097 116 K HA -0.213 4.103 4.320 -0.007 0.000 0.205 116 K C 2.034 178.681 176.600 0.078 0.000 1.050 116 K CA 1.420 57.767 56.287 0.099 0.000 0.938 116 K CB -0.631 31.915 32.500 0.077 0.000 0.718 116 K HN 0.283 nan 8.250 nan 0.000 0.442 117 Y N 2.077 122.379 120.300 0.002 0.000 2.224 117 Y HA -0.147 4.402 4.550 -0.002 0.000 0.289 117 Y C 1.379 177.290 175.900 0.018 0.000 1.146 117 Y CA 1.398 59.494 58.100 -0.006 0.000 1.182 117 Y CB -0.027 38.409 38.460 -0.040 0.000 0.983 117 Y HN -0.143 nan 8.280 nan 0.000 0.524 118 R N 1.178 121.540 120.500 -0.231 0.000 2.325 118 R HA 0.037 4.373 4.340 -0.007 0.000 0.214 118 R C 0.038 176.244 176.300 -0.156 0.000 0.961 118 R CA 0.486 56.435 56.100 -0.252 0.000 1.086 118 R CB -0.257 30.044 30.300 0.001 0.000 1.037 118 R HN 0.259 nan 8.270 nan 0.000 0.493 119 K N -0.565 119.756 120.400 -0.132 0.000 3.161 119 K HA -0.178 4.138 4.320 -0.007 0.000 0.270 119 K C -0.317 176.262 176.600 -0.035 0.000 1.115 119 K CA 0.349 56.589 56.287 -0.078 0.000 0.789 119 K CB -1.677 30.761 32.500 -0.103 0.000 1.256 119 K HN 0.367 nan 8.250 nan 0.000 0.492 120 A N 1.223 124.042 122.820 -0.001 0.000 2.483 120 A HA 0.024 4.340 4.320 -0.007 0.000 0.238 120 A C 1.387 178.973 177.584 0.004 0.000 1.070 120 A CA 0.616 52.653 52.037 0.001 0.000 0.770 120 A CB 0.461 19.482 19.000 0.035 0.000 1.008 120 A HN 0.431 nan 8.150 nan 0.000 0.497 121 K N 0.318 120.718 120.400 -0.001 0.000 2.155 121 K HA -0.036 4.280 4.320 -0.007 0.000 0.203 121 K C 0.364 176.977 176.600 0.021 0.000 1.052 121 K CA 1.466 57.757 56.287 0.006 0.000 0.948 121 K CB -0.098 32.405 32.500 0.005 0.000 0.728 121 K HN 0.948 nan 8.250 nan 0.000 0.448 122 S N -1.498 114.224 115.700 0.036 0.000 2.567 122 S HA 0.468 4.934 4.470 -0.007 0.000 0.270 122 S C -1.219 173.427 174.600 0.077 0.000 1.152 122 S CA -1.131 57.103 58.200 0.057 0.000 0.835 122 S CB 2.242 65.480 63.200 0.063 0.000 1.115 122 S HN -0.145 nan 8.310 nan 0.000 0.459 123 V N 1.968 121.940 119.914 0.097 0.000 2.567 123 V HA 0.657 4.773 4.120 -0.007 0.000 0.298 123 V C -0.876 175.299 176.094 0.136 0.000 1.047 123 V CA -0.636 61.737 62.300 0.123 0.000 0.880 123 V CB 1.704 33.628 31.823 0.167 0.000 1.009 123 V HN 0.894 nan 8.190 nan 0.000 0.429 124 K N 4.051 124.553 120.400 0.169 0.000 2.350 124 K HA 0.765 5.081 4.320 -0.007 0.000 0.241 124 K C -1.158 175.561 176.600 0.199 0.000 0.994 124 K CA -0.769 55.637 56.287 0.197 0.000 0.839 124 K CB 3.188 35.886 32.500 0.329 0.000 1.244 124 K HN 0.531 nan 8.250 nan 0.000 0.443 125 I N 0.833 121.530 120.570 0.212 0.000 2.533 125 I HA 0.269 4.435 4.170 -0.007 0.000 0.290 125 I C -0.830 175.472 176.117 0.308 0.000 1.056 125 I CA -1.172 60.256 61.300 0.212 0.000 1.057 125 I CB 2.318 40.412 38.000 0.156 0.000 1.240 125 I HN 0.086 nan 8.210 nan 0.000 0.423 126 V N 5.591 125.682 119.914 0.295 0.000 2.409 126 V HA 0.622 4.738 4.120 -0.007 0.000 0.291 126 V C -0.611 175.697 176.094 0.358 0.000 1.020 126 V CA 0.115 62.626 62.300 0.351 0.000 0.848 126 V CB 1.926 33.875 31.823 0.210 0.000 0.990 126 V HN 0.830 nan 8.190 nan 0.000 0.430 127 T N 5.605 120.346 114.554 0.312 0.000 2.876 127 T HA 0.396 4.742 4.350 -0.007 0.000 0.289 127 T C 0.437 175.148 174.700 0.018 0.000 1.014 127 T CA -0.291 61.937 62.100 0.214 0.000 0.986 127 T CB 1.590 70.528 68.868 0.117 0.000 1.021 127 T HN 0.709 nan 8.240 nan 0.000 0.458 128 L N 5.173 126.144 121.223 -0.420 0.000 2.027 128 L HA 0.439 4.775 4.340 -0.007 0.000 0.206 128 L C 0.012 176.816 176.870 -0.110 0.000 1.074 128 L CA 1.740 56.182 54.840 -0.665 0.000 0.745 128 L CB -0.197 41.227 42.059 -1.059 0.000 0.898 128 L HN 0.591 nan 8.230 nan 0.000 0.433 129 L N -0.297 120.887 121.223 -0.065 0.000 2.362 129 L HA 0.461 4.797 4.340 -0.007 0.000 0.271 129 L C -1.289 175.592 176.870 0.018 0.000 1.002 129 L CA -0.806 54.049 54.840 0.024 0.000 0.818 129 L CB 1.737 43.794 42.059 -0.004 0.000 1.298 129 L HN -0.089 nan 8.230 nan 0.000 0.420 130 D N 1.690 122.111 120.400 0.034 0.000 2.757 130 D HA 0.230 4.866 4.640 -0.007 0.000 0.249 130 D C -0.959 175.347 176.300 0.010 0.000 1.168 130 D CA -0.503 53.510 54.000 0.021 0.000 0.870 130 D CB 1.991 42.809 40.800 0.030 0.000 1.411 130 D HN 0.389 nan 8.370 nan 0.000 0.525 131 K N 5.468 125.861 120.400 -0.011 0.000 2.533 131 K HA 0.327 4.643 4.320 -0.007 0.000 0.207 131 K C -1.847 174.747 176.600 -0.010 0.000 1.052 131 K CA -1.630 54.642 56.287 -0.026 0.000 1.030 131 K CB 1.181 33.633 32.500 -0.079 0.000 1.522 131 K HN 0.176 nan 8.250 nan 0.000 0.543 132 P HA -0.185 nan 4.420 nan 0.000 0.218 132 P C 1.001 178.311 177.300 0.017 0.000 1.148 132 P CA 1.355 64.463 63.100 0.012 0.000 0.822 132 P CB 0.048 31.757 31.700 0.016 0.000 0.784 133 T N -4.072 110.497 114.554 0.026 0.000 3.113 133 T HA 0.064 4.410 4.350 -0.007 0.000 0.263 133 T C 2.018 176.745 174.700 0.045 0.000 1.143 133 T CA 1.013 63.138 62.100 0.041 0.000 1.090 133 T CB -1.228 67.679 68.868 0.064 0.000 0.922 133 T HN 0.115 nan 8.240 nan 0.000 0.521 134 G N 1.144 109.958 108.800 0.024 0.000 2.712 134 G HA2 0.057 4.013 3.960 -0.007 0.000 0.212 134 G HA3 0.057 4.013 3.960 -0.007 0.000 0.212 134 G C 0.749 175.654 174.900 0.008 0.000 1.142 134 G CA -0.630 44.478 45.100 0.013 0.000 0.789 134 G HN 0.299 nan 8.290 nan 0.000 0.535 135 R N 0.805 121.311 120.500 0.009 0.000 2.537 135 R HA 0.078 4.414 4.340 -0.007 0.000 0.281 135 R C 0.625 176.931 176.300 0.010 0.000 0.988 135 R CA 0.434 56.539 56.100 0.009 0.000 1.077 135 R CB 0.410 30.717 30.300 0.011 0.000 0.932 135 R HN 0.326 nan 8.270 nan 0.000 0.409 136 K N 0.506 120.910 120.400 0.006 0.000 2.373 136 K HA 0.172 4.488 4.320 -0.007 0.000 0.200 136 K C 0.246 176.850 176.600 0.008 0.000 1.054 136 K CA -0.013 56.277 56.287 0.005 0.000 1.065 136 K CB 1.087 33.585 32.500 -0.003 0.000 0.886 136 K HN 0.265 nan 8.250 nan 0.000 0.546 137 V N 1.209 121.129 119.914 0.010 0.000 3.120 137 V HA 0.220 4.336 4.120 -0.007 0.000 0.303 137 V C -1.945 174.158 176.094 0.015 0.000 1.238 137 V CA -0.954 61.354 62.300 0.014 0.000 1.008 137 V CB 2.312 34.145 31.823 0.018 0.000 1.064 137 V HN -0.007 nan 8.190 nan 0.000 0.434 138 D N 4.009 124.418 120.400 0.015 0.000 2.383 138 D HA 0.563 5.199 4.640 -0.007 0.000 0.252 138 D C -0.669 175.642 176.300 0.017 0.000 1.166 138 D CA 0.694 54.702 54.000 0.014 0.000 0.879 138 D CB 1.224 42.031 40.800 0.012 0.000 1.164 138 D HN 0.479 nan 8.370 nan 0.000 0.462 139 L N 2.409 123.643 121.223 0.018 0.000 2.710 139 L HA 0.254 4.590 4.340 -0.007 0.000 0.262 139 L C -1.380 175.502 176.870 0.020 0.000 0.940 139 L CA -0.470 54.383 54.840 0.022 0.000 0.944 139 L CB 1.379 43.455 42.059 0.028 0.000 1.348 139 L HN 0.195 nan 8.230 nan 0.000 0.425 140 K N 3.994 124.404 120.400 0.016 0.000 2.274 140 K HA 0.888 5.204 4.320 -0.007 0.000 0.262 140 K C -0.456 176.152 176.600 0.015 0.000 0.961 140 K CA -0.354 55.939 56.287 0.011 0.000 0.833 140 K CB 1.646 34.145 32.500 -0.002 0.000 1.102 140 K HN 0.782 nan 8.250 nan 0.000 0.436 141 A N 3.351 126.186 122.820 0.024 0.000 2.407 141 A HA 0.107 4.423 4.320 -0.007 0.000 0.248 141 A C 0.334 177.914 177.584 -0.006 0.000 1.082 141 A CA -0.238 51.825 52.037 0.043 0.000 0.785 141 A CB 0.282 19.329 19.000 0.077 0.000 1.020 141 A HN 0.955 nan 8.150 nan 0.000 0.489 142 D N -0.386 119.996 120.400 -0.029 0.000 2.234 142 D HA 0.030 4.666 4.640 -0.007 0.000 0.205 142 D C -0.654 175.349 176.300 -0.496 0.000 0.962 142 D CA 1.697 55.538 54.000 -0.265 0.000 0.855 142 D CB 0.089 40.723 40.800 -0.277 0.000 0.951 142 D HN 0.615 nan 8.370 nan 0.000 0.500 143 Y N -0.384 119.957 120.300 0.068 0.000 2.457 143 Y HA 0.433 4.979 4.550 -0.007 0.000 0.343 143 Y C -0.394 175.544 175.900 0.063 0.000 0.994 143 Y CA -0.992 57.147 58.100 0.065 0.000 1.031 143 Y CB 2.346 40.861 38.460 0.092 0.000 1.246 143 Y HN -0.414 nan 8.280 nan 0.000 0.449 144 V N 1.929 121.937 119.914 0.156 0.000 2.623 144 V HA 0.441 4.557 4.120 -0.007 0.000 0.304 144 V C 0.533 176.613 176.094 -0.024 0.000 1.054 144 V CA -0.387 61.955 62.300 0.071 0.000 0.882 144 V CB 1.677 33.518 31.823 0.030 0.000 1.002 144 V HN 1.075 nan 8.190 nan 0.000 0.424 145 G N 3.561 112.316 108.800 -0.074 0.000 2.404 145 G HA2 0.087 4.043 3.960 -0.007 0.000 0.213 145 G HA3 0.087 4.043 3.960 -0.007 0.000 0.213 145 G C 0.035 174.462 174.900 -0.788 0.000 1.189 145 G CA 0.911 45.791 45.100 -0.367 0.000 0.796 145 G HN 0.455 nan 8.290 nan 0.000 0.532 146 F N -0.783 119.153 119.950 -0.023 0.000 2.608 146 F HA 0.446 4.969 4.527 -0.007 0.000 0.309 146 F C -0.509 175.279 175.800 -0.020 0.000 1.103 146 F CA -0.872 57.115 58.000 -0.021 0.000 0.954 146 F CB 2.069 41.048 39.000 -0.036 0.000 1.267 146 F HN -0.294 nan 8.300 nan 0.000 0.444 147 T N 3.282 117.933 114.554 0.163 0.000 2.744 147 T HA 0.585 4.931 4.350 -0.007 0.000 0.291 147 T C -0.472 174.281 174.700 0.089 0.000 0.957 147 T CA -0.576 61.578 62.100 0.091 0.000 1.002 147 T CB 0.887 69.790 68.868 0.057 0.000 0.919 147 T HN 0.511 nan 8.240 nan 0.000 0.468 148 V N 2.859 122.804 119.914 0.053 0.000 2.815 148 V HA 0.828 4.944 4.120 -0.007 0.000 0.314 148 V C -2.412 173.691 176.094 0.015 0.000 1.064 148 V CA -2.476 59.840 62.300 0.027 0.000 0.952 148 V CB 1.430 33.252 31.823 -0.002 0.000 1.020 148 V HN 0.571 nan 8.190 nan 0.000 0.439 149 P HA 0.198 nan 4.420 nan 0.000 0.307 149 P C -0.545 176.782 177.300 0.045 0.000 1.306 149 P CA -0.291 62.836 63.100 0.045 0.000 0.742 149 P CB 0.430 32.162 31.700 0.053 0.000 1.349 150 H N 1.063 120.131 119.070 -0.002 0.000 2.923 150 H HA 0.183 4.735 4.556 -0.006 0.000 0.251 150 H C -0.378 174.950 175.328 -0.001 0.000 1.741 150 H CA 0.259 56.300 56.048 -0.012 0.000 1.387 150 H CB -0.525 29.234 29.762 -0.006 0.000 1.740 150 H HN 0.224 nan 8.280 nan 0.000 0.544 151 E N 2.726 122.953 120.200 0.045 0.000 2.227 151 E HA 0.075 4.421 4.350 -0.007 0.000 0.268 151 E C -0.793 175.813 176.600 0.011 0.000 0.907 151 E CA -1.054 55.390 56.400 0.074 0.000 0.786 151 E CB 2.020 31.748 29.700 0.048 0.000 1.191 151 E HN 0.390 nan 8.360 nan 0.000 0.411 152 F N 3.061 122.959 119.950 -0.087 0.000 2.439 152 F HA 0.112 4.635 4.527 -0.006 0.000 0.356 152 F C 0.154 175.854 175.800 -0.167 0.000 1.161 152 F CA -0.648 57.222 58.000 -0.217 0.000 1.151 152 F CB 0.273 38.995 39.000 -0.463 0.000 1.222 152 F HN 0.110 nan 8.300 nan 0.000 0.558 153 V N 5.449 125.377 119.914 0.024 0.000 2.532 153 V HA 0.854 4.970 4.120 -0.007 0.000 0.295 153 V C -0.563 175.566 176.094 0.058 0.000 1.041 153 V CA -0.637 61.686 62.300 0.038 0.000 0.926 153 V CB 1.108 32.916 31.823 -0.025 0.000 0.992 153 V HN 0.567 nan 8.190 nan 0.000 0.457 154 V N 0.066 120.006 119.914 0.044 0.000 3.160 154 V HA 1.120 5.236 4.120 -0.007 0.000 0.310 154 V C 0.236 176.347 176.094 0.027 0.000 1.181 154 V CA -0.230 62.096 62.300 0.042 0.000 1.047 154 V CB 0.983 32.778 31.823 -0.045 0.000 1.068 154 V HN 2.645 nan 8.190 nan 0.000 0.441 155 G N -0.166 108.668 108.800 0.056 0.000 2.662 155 G HA2 0.219 4.175 3.960 -0.007 0.000 0.686 155 G HA3 0.219 4.175 3.960 -0.007 0.000 0.686 155 G C -0.570 174.396 174.900 0.109 0.000 1.271 155 G CA 0.264 45.372 45.100 0.014 0.000 0.816 155 G HN 2.543 nan 8.290 nan 0.000 0.608 156 Y N -0.152 120.112 120.300 -0.060 0.000 3.108 156 Y HA -0.067 4.479 4.550 -0.006 0.000 0.208 156 Y C 1.994 177.910 175.900 0.026 0.000 1.245 156 Y CA 3.365 61.460 58.100 -0.008 0.000 1.171 156 Y CB -1.001 37.457 38.460 -0.004 0.000 1.331 156 Y HN 2.791 nan 8.280 nan 0.000 0.534 157 G N -0.727 108.059 108.800 -0.024 0.000 2.284 157 G HA2 -0.275 3.681 3.960 -0.007 0.000 0.216 157 G HA3 -0.275 3.681 3.960 -0.007 0.000 0.216 157 G C 0.104 175.018 174.900 0.023 0.000 1.009 157 G CA -0.186 44.895 45.100 -0.032 0.000 0.625 157 G HN 0.524 nan 8.290 nan 0.000 0.501 158 L N 2.990 124.243 121.223 0.051 0.000 2.367 158 L HA 0.489 4.825 4.340 -0.007 0.000 0.275 158 L C 0.336 177.271 176.870 0.107 0.000 1.129 158 L CA -0.357 54.519 54.840 0.059 0.000 0.839 158 L CB 0.783 42.868 42.059 0.044 0.000 1.133 158 L HN 0.507 nan 8.230 nan 0.000 0.453 159 D N 2.196 122.669 120.400 0.121 0.000 2.392 159 D HA 0.249 4.885 4.640 -0.007 0.000 0.246 159 D C -1.350 175.133 176.300 0.305 0.000 1.013 159 D CA -0.477 53.642 54.000 0.199 0.000 0.993 159 D CB 2.252 43.123 40.800 0.118 0.000 1.219 159 D HN 0.335 nan 8.370 nan 0.000 0.538 160 Y N 0.319 120.788 120.300 0.281 0.000 2.331 160 Y HA 0.231 4.777 4.550 -0.007 0.000 0.326 160 Y C -0.257 175.796 175.900 0.255 0.000 1.020 160 Y CA -0.851 57.418 58.100 0.282 0.000 1.136 160 Y CB 0.984 39.596 38.460 0.253 0.000 1.157 160 Y HN 0.601 nan 8.280 nan 0.000 0.444 161 K N 5.613 125.753 120.400 -0.433 0.000 3.148 161 K HA -0.272 4.044 4.320 -0.007 0.000 0.267 161 K C -0.010 176.521 176.600 -0.116 0.000 0.996 161 K CA 1.091 57.175 56.287 -0.338 0.000 0.737 161 K CB -0.721 31.483 32.500 -0.493 0.000 1.308 161 K HN 0.893 nan 8.250 nan 0.000 0.470 162 E N -2.542 117.633 120.200 -0.043 0.000 3.799 162 E HA -0.246 4.100 4.350 -0.007 0.000 0.320 162 E C -0.005 176.593 176.600 -0.004 0.000 0.760 162 E CA 1.684 58.074 56.400 -0.016 0.000 1.153 162 E CB -0.876 28.801 29.700 -0.039 0.000 1.589 162 E HN 0.750 nan 8.360 nan 0.000 0.448 163 Q N -1.540 118.271 119.800 0.018 0.000 2.194 163 Q HA 0.477 4.813 4.340 -0.007 0.000 0.245 163 Q C 0.198 176.249 176.000 0.086 0.000 0.993 163 Q CA -0.488 55.267 55.803 -0.080 0.000 0.930 163 Q CB 0.668 29.221 28.738 -0.308 0.000 1.238 163 Q HN 0.127 nan 8.270 nan 0.000 0.486 164 Y N -1.961 118.358 120.300 0.033 0.000 4.894 164 Y HA -0.323 4.223 4.550 -0.007 0.000 0.270 164 Y C 1.393 177.288 175.900 -0.008 0.000 0.930 164 Y CA 1.022 59.134 58.100 0.020 0.000 1.814 164 Y CB -1.283 37.214 38.460 0.061 0.000 1.235 164 Y HN 0.600 nan 8.280 nan 0.000 0.480 165 R N 1.195 121.758 120.500 0.104 0.000 2.159 165 R HA -0.128 4.208 4.340 -0.007 0.000 0.237 165 R C 1.618 177.927 176.300 0.016 0.000 1.131 165 R CA 1.454 57.584 56.100 0.051 0.000 0.982 165 R CB -0.397 29.913 30.300 0.017 0.000 0.868 165 R HN 0.684 nan 8.270 nan 0.000 0.453 166 N N 1.216 119.918 118.700 0.003 0.000 2.521 166 N HA -0.068 4.668 4.740 -0.007 0.000 0.188 166 N C 0.414 175.919 175.510 -0.007 0.000 1.146 166 N CA 0.293 53.340 53.050 -0.006 0.000 0.893 166 N CB -0.110 38.367 38.487 -0.016 0.000 0.975 166 N HN 0.156 nan 8.380 nan 0.000 0.451 167 L N 1.774 122.971 121.223 -0.043 0.000 2.485 167 L HA 0.093 4.429 4.340 -0.007 0.000 0.275 167 L C -1.049 175.758 176.870 -0.105 0.000 1.207 167 L CA -1.036 53.689 54.840 -0.192 0.000 0.855 167 L CB 0.476 42.248 42.059 -0.479 0.000 1.114 167 L HN -0.016 nan 8.230 nan 0.000 0.485 168 P HA 0.004 nan 4.420 nan 0.000 0.253 168 P C -0.964 176.389 177.300 0.088 0.000 1.260 168 P CA 0.580 63.752 63.100 0.119 0.000 0.800 168 P CB 0.010 31.800 31.700 0.150 0.000 1.162 169 Y N -3.433 116.895 120.300 0.046 0.000 2.669 169 Y HA 0.669 5.215 4.550 -0.006 0.000 0.335 169 Y C -0.908 174.984 175.900 -0.012 0.000 1.116 169 Y CA -1.964 56.102 58.100 -0.057 0.000 1.081 169 Y CB 0.509 38.937 38.460 -0.054 0.000 1.297 169 Y HN -0.433 nan 8.280 nan 0.000 0.484 170 V N 1.898 121.896 119.914 0.139 0.000 2.347 170 V HA 0.762 4.878 4.120 -0.007 0.000 0.280 170 V C 0.262 176.474 176.094 0.197 0.000 1.021 170 V CA -0.011 62.335 62.300 0.076 0.000 0.847 170 V CB 0.662 32.467 31.823 -0.030 0.000 0.990 170 V HN 1.085 nan 8.190 nan 0.000 0.444 171 G N 3.304 112.220 108.800 0.193 0.000 2.511 171 G HA2 0.644 4.600 3.960 -0.007 0.000 0.318 171 G HA3 0.644 4.600 3.960 -0.007 0.000 0.318 171 G C -1.160 173.791 174.900 0.085 0.000 1.210 171 G CA -0.642 44.582 45.100 0.207 0.000 0.969 171 G HN 0.481 nan 8.290 nan 0.000 0.484 172 V N 1.136 121.089 119.914 0.065 0.000 2.407 172 V HA 0.281 4.397 4.120 -0.007 0.000 0.278 172 V C 0.028 176.136 176.094 0.023 0.000 1.037 172 V CA -0.665 61.667 62.300 0.053 0.000 0.900 172 V CB 1.234 33.088 31.823 0.053 0.000 0.983 172 V HN 0.601 nan 8.190 nan 0.000 0.459 173 L N 6.265 127.484 121.223 -0.006 0.000 2.367 173 L HA 0.310 4.646 4.340 -0.007 0.000 0.275 173 L C 0.576 177.433 176.870 -0.020 0.000 1.129 173 L CA 0.234 55.010 54.840 -0.108 0.000 0.839 173 L CB 0.447 42.319 42.059 -0.312 0.000 1.133 173 L HN 0.553 nan 8.230 nan 0.000 0.453 174 K N 6.593 126.947 120.400 -0.077 0.000 2.448 174 K HA 0.037 4.353 4.320 -0.007 0.000 0.278 174 K C -1.654 174.785 176.600 -0.268 0.000 1.009 174 K CA -0.985 55.239 56.287 -0.104 0.000 0.995 174 K CB 0.147 32.590 32.500 -0.096 0.000 0.917 174 K HN 0.460 nan 8.250 nan 0.000 0.481 175 P HA -0.211 nan 4.420 nan 0.000 0.216 175 P C 0.767 177.568 177.300 -0.832 0.000 1.150 175 P CA 1.315 63.927 63.100 -0.813 0.000 0.843 175 P CB 0.222 31.692 31.700 -0.383 0.000 0.787 176 S N -0.546 114.898 115.700 -0.426 0.000 2.380 176 S HA -0.156 4.310 4.470 -0.007 0.000 0.229 176 S C 1.977 176.405 174.600 -0.287 0.000 1.043 176 S CA 1.665 59.693 58.200 -0.286 0.000 1.038 176 S CB -1.479 61.625 63.200 -0.161 0.000 0.872 176 S HN 0.008 nan 8.310 nan 0.000 0.456 177 V N 0.934 120.662 119.914 -0.309 0.000 2.407 177 V HA -0.167 3.949 4.120 -0.007 0.000 0.248 177 V C 1.977 177.928 176.094 -0.238 0.000 1.055 177 V CA 1.899 64.080 62.300 -0.198 0.000 1.049 177 V CB -0.945 30.784 31.823 -0.157 0.000 0.662 177 V HN 0.833 nan 8.190 nan 0.000 0.455 178 Y N -1.832 118.186 120.300 -0.471 0.000 2.445 178 Y HA 0.559 5.105 4.550 -0.006 0.000 0.247 178 Y C 1.055 176.845 175.900 -0.183 0.000 1.129 178 Y CA -0.475 57.324 58.100 -0.501 0.000 1.251 178 Y CB -0.341 37.431 38.460 -1.146 0.000 1.176 178 Y HN 0.065 nan 8.280 nan 0.000 0.522 179 S N 0.000 115.429 115.700 -0.452 0.000 2.498 179 S HA 0.000 4.466 4.470 -0.007 0.000 0.327 179 S CA 0.000 58.063 58.200 -0.229 0.000 1.107 179 S CB 0.000 62.996 63.200 -0.339 0.000 0.593 179 S HN 0.000 nan 8.310 nan 0.000 0.517