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 1w6f_1_D DATA FIRST_RESID 6 DATA SEQUENCE GGYLTRIGLD GRPRPDLGTL HAIVAAHNRS IPFENLDPLL GIPVADLSAE DATA SEQUENCE ALFAKLVDRR RGGYCYEHNG LLGYVLEELG FEVERLSGRV VWMRADDAPL DATA SEQUENCE PAQTHNVLSV AVPGADGRYL VDVGFGGQTL TSPIRLEAGP VQQTRHEPYR DATA SEQUENCE LTRHGDDHTL AAQVRGEWQP LYTFTTEPRP RIDLEVGSWY VSTHPGSHFV DATA SEQUENCE TGLTVAVVTD DARYNLRGRN LAVHRSGATE HIRFDSAAQV LDAIVNRFGI DATA SEQUENCE DLGDLAGRDV QARVAEVLD 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 6 G C 0.000 174.971 174.900 0.119 0.000 0.946 6 G CA 0.000 45.161 45.100 0.102 0.000 0.502 7 G N 0.554 109.440 108.800 0.144 0.000 2.440 7 G HA2 -0.188 3.772 3.960 0.000 0.000 0.218 7 G HA3 -0.188 3.772 3.960 0.000 0.000 0.218 7 G C 1.513 176.524 174.900 0.185 0.000 1.154 7 G CA 1.789 46.983 45.100 0.156 0.000 0.767 7 G HN 0.505 nan 8.290 nan 0.000 0.552 8 Y N 0.785 121.185 120.300 0.166 0.000 2.286 8 Y HA 0.197 4.747 4.550 0.000 0.000 0.293 8 Y C 2.487 178.430 175.900 0.072 0.000 1.124 8 Y CA 0.850 59.022 58.100 0.121 0.000 1.178 8 Y CB -0.074 38.503 38.460 0.196 0.000 1.010 8 Y HN 0.095 nan 8.280 nan 0.000 0.536 9 L N -0.767 120.535 121.223 0.132 0.000 2.056 9 L HA -0.195 4.145 4.340 0.000 0.000 0.207 9 L C 2.363 179.198 176.870 -0.059 0.000 1.078 9 L CA 1.781 56.637 54.840 0.027 0.000 0.749 9 L CB -0.836 41.295 42.059 0.120 0.000 0.901 9 L HN 0.145 nan 8.230 nan 0.000 0.433 10 T N -0.935 113.607 114.554 -0.019 0.000 2.788 10 T HA -0.221 4.129 4.350 0.000 0.000 0.268 10 T C 2.021 176.673 174.700 -0.080 0.000 1.044 10 T CA 1.379 63.460 62.100 -0.032 0.000 1.139 10 T CB -0.143 68.725 68.868 0.001 0.000 0.867 10 T HN 0.160 nan 8.240 nan 0.000 0.454 11 R N 1.560 121.985 120.500 -0.126 0.000 2.092 11 R HA 0.030 4.370 4.340 0.000 0.000 0.231 11 R C 2.059 178.222 176.300 -0.230 0.000 1.119 11 R CA 1.213 57.213 56.100 -0.167 0.000 0.970 11 R CB -0.483 29.705 30.300 -0.187 0.000 0.864 11 R HN 0.640 nan 8.270 nan 0.000 0.440 12 I N -3.085 117.282 120.570 -0.338 0.000 3.875 12 I HA 0.441 4.611 4.170 0.000 0.000 0.329 12 I C 0.581 176.608 176.117 -0.150 0.000 1.295 12 I CA 0.313 61.435 61.300 -0.297 0.000 1.129 12 I CB 0.350 38.072 38.000 -0.463 0.000 1.008 12 I HN 0.211 nan 8.210 nan 0.000 0.413 13 G N 2.203 110.936 108.800 -0.113 0.000 2.289 13 G HA2 -0.189 3.771 3.960 0.000 0.000 0.280 13 G HA3 -0.189 3.771 3.960 0.000 0.000 0.280 13 G C -0.365 174.516 174.900 -0.032 0.000 1.089 13 G CA 0.374 45.440 45.100 -0.056 0.000 0.939 13 G HN 0.434 nan 8.290 nan 0.000 0.499 14 L N -0.758 120.448 121.223 -0.029 0.000 2.230 14 L HA 0.869 5.209 4.340 0.000 0.000 0.255 14 L C -0.040 176.842 176.870 0.019 0.000 1.039 14 L CA -0.793 54.051 54.840 0.007 0.000 0.846 14 L CB 2.137 44.212 42.059 0.027 0.000 1.419 14 L HN 0.477 nan 8.230 nan 0.000 0.435 15 D N -1.491 118.930 120.400 0.034 0.000 2.643 15 D HA 0.686 5.326 4.640 0.000 0.000 0.283 15 D C -0.122 176.206 176.300 0.047 0.000 1.242 15 D CA 0.129 54.152 54.000 0.038 0.000 0.863 15 D CB 1.560 42.376 40.800 0.026 0.000 1.382 15 D HN 0.860 nan 8.370 nan 0.000 0.444 16 G N -0.413 108.414 108.800 0.045 0.000 2.584 16 G HA2 -0.037 3.924 3.960 0.000 0.000 0.229 16 G HA3 -0.037 3.924 3.960 0.000 0.000 0.229 16 G C -0.997 173.940 174.900 0.062 0.000 1.320 16 G CA -0.588 44.540 45.100 0.047 0.000 0.891 16 G HN 0.628 nan 8.290 nan 0.000 0.573 17 R N 1.014 121.551 120.500 0.062 0.000 2.576 17 R HA 0.390 4.730 4.340 0.000 0.000 0.283 17 R C -2.312 174.034 176.300 0.076 0.000 1.493 17 R CA -1.106 55.040 56.100 0.077 0.000 1.170 17 R CB 1.220 31.558 30.300 0.063 0.000 1.189 17 R HN 0.461 nan 8.270 nan 0.000 0.542 18 P HA 0.062 nan 4.420 nan 0.000 0.271 18 P C -0.037 177.313 177.300 0.083 0.000 1.233 18 P CA -0.277 62.881 63.100 0.096 0.000 0.795 18 P CB 0.823 32.603 31.700 0.133 0.000 0.936 19 R N 1.841 122.376 120.500 0.060 0.000 2.404 19 R HA 0.225 4.565 4.340 0.000 0.000 0.291 19 R C -2.074 174.194 176.300 -0.053 0.000 1.025 19 R CA -1.807 54.294 56.100 0.001 0.000 0.991 19 R CB 0.680 30.976 30.300 -0.007 0.000 1.053 19 R HN 0.353 nan 8.270 nan 0.000 0.479 20 P HA 0.024 nan 4.420 nan 0.000 0.235 20 P C -1.207 175.752 177.300 -0.567 0.000 1.765 20 P CA 0.290 62.930 63.100 -0.768 0.000 1.034 20 P CB -0.072 31.164 31.700 -0.774 0.000 1.984 21 D N 0.809 121.097 120.400 -0.187 0.000 2.636 21 D HA 0.065 4.705 4.640 0.000 0.000 0.275 21 D C 0.767 177.162 176.300 0.159 0.000 1.130 21 D CA -0.733 53.253 54.000 -0.024 0.000 1.031 21 D CB 0.886 41.676 40.800 -0.017 0.000 1.451 21 D HN -0.129 nan 8.370 nan 0.000 0.505 22 L N 1.366 122.647 121.223 0.096 0.000 1.989 22 L HA 0.047 4.387 4.340 0.000 0.000 0.211 22 L C 2.493 179.460 176.870 0.161 0.000 1.071 22 L CA 2.915 57.800 54.840 0.075 0.000 0.749 22 L CB -1.295 40.767 42.059 0.006 0.000 0.890 22 L HN 0.782 nan 8.230 nan 0.000 0.431 23 G N -2.014 106.838 108.800 0.088 0.000 2.503 23 G HA2 -0.322 3.638 3.960 0.000 0.000 0.221 23 G HA3 -0.322 3.638 3.960 0.000 0.000 0.221 23 G C 1.454 176.431 174.900 0.129 0.000 1.131 23 G CA 1.434 46.573 45.100 0.065 0.000 0.756 23 G HN 0.464 nan 8.290 nan 0.000 0.572 24 T N 0.726 115.373 114.554 0.156 0.000 2.821 24 T HA -0.072 4.278 4.350 0.000 0.000 0.267 24 T C 2.213 177.016 174.700 0.171 0.000 1.046 24 T CA 1.034 63.245 62.100 0.185 0.000 1.139 24 T CB -0.154 68.864 68.868 0.250 0.000 0.871 24 T HN 0.133 nan 8.240 nan 0.000 0.454 25 L N 0.970 122.284 121.223 0.153 0.000 2.017 25 L HA -0.085 4.255 4.340 0.000 0.000 0.208 25 L C 2.370 179.203 176.870 -0.061 0.000 1.073 25 L CA 1.841 56.639 54.840 -0.071 0.000 0.745 25 L CB -0.832 41.114 42.059 -0.188 0.000 0.894 25 L HN 0.373 nan 8.230 nan 0.000 0.432 26 H N -0.803 118.235 119.070 -0.053 0.000 2.353 26 H HA -0.143 4.413 4.556 0.000 0.000 0.298 26 H C 2.014 177.344 175.328 0.002 0.000 1.103 26 H CA 1.500 57.530 56.048 -0.031 0.000 1.293 26 H CB -0.066 29.683 29.762 -0.022 0.000 1.372 26 H HN 0.526 nan 8.280 nan 0.000 0.501 27 A N 0.945 123.852 122.820 0.145 0.000 1.897 27 A HA -0.076 4.244 4.320 0.000 0.000 0.215 27 A C 2.580 180.218 177.584 0.091 0.000 1.181 27 A CA 0.899 52.998 52.037 0.104 0.000 0.620 27 A CB -0.589 18.467 19.000 0.094 0.000 0.821 27 A HN 0.257 nan 8.150 nan 0.000 0.443 28 I N -0.560 120.063 120.570 0.089 0.000 2.315 28 I HA -0.173 3.997 4.170 0.000 0.000 0.248 28 I C 2.249 178.438 176.117 0.121 0.000 1.117 28 I CA 0.783 62.155 61.300 0.120 0.000 1.404 28 I CB -0.191 37.888 38.000 0.130 0.000 1.071 28 I HN 0.133 nan 8.210 nan 0.000 0.419 29 V N 0.929 120.870 119.914 0.045 0.000 2.358 29 V HA -0.243 3.877 4.120 0.000 0.000 0.246 29 V C 2.688 178.827 176.094 0.074 0.000 1.047 29 V CA 1.924 64.237 62.300 0.020 0.000 1.035 29 V CB -0.777 30.993 31.823 -0.087 0.000 0.658 29 V HN 0.475 nan 8.190 nan 0.000 0.452 30 A N -0.084 122.782 122.820 0.076 0.000 1.898 30 A HA -0.079 4.241 4.320 0.000 0.000 0.216 30 A C 2.404 180.045 177.584 0.095 0.000 1.181 30 A CA 2.004 54.096 52.037 0.092 0.000 0.620 30 A CB -0.727 18.327 19.000 0.091 0.000 0.819 30 A HN 0.545 nan 8.150 nan 0.000 0.442 31 A N -1.136 121.734 122.820 0.083 0.000 1.873 31 A HA -0.143 4.177 4.320 0.000 0.000 0.215 31 A C 1.974 179.587 177.584 0.048 0.000 1.186 31 A CA 1.904 53.968 52.037 0.045 0.000 0.616 31 A CB -0.975 18.031 19.000 0.010 0.000 0.823 31 A HN 0.755 nan 8.150 nan 0.000 0.442 32 H N 0.234 119.313 119.070 0.015 0.000 2.289 32 H HA -0.178 4.378 4.556 0.000 0.000 0.296 32 H C 2.171 177.548 175.328 0.081 0.000 1.091 32 H CA 2.150 58.232 56.048 0.057 0.000 1.274 32 H CB 0.003 29.849 29.762 0.140 0.000 1.364 32 H HN 0.434 nan 8.280 nan 0.000 0.490 33 N N 0.217 119.074 118.700 0.262 0.000 2.060 33 N HA -0.202 4.538 4.740 0.000 0.000 0.195 33 N C 1.948 177.551 175.510 0.154 0.000 1.028 33 N CA 1.996 55.158 53.050 0.186 0.000 0.861 33 N CB -0.353 38.206 38.487 0.119 0.000 1.029 33 N HN 0.629 nan 8.380 nan 0.000 0.428 34 R N -0.478 120.090 120.500 0.112 0.000 2.276 34 R HA 0.255 4.595 4.340 0.000 0.000 0.196 34 R C 1.319 177.647 176.300 0.046 0.000 0.961 34 R CA 0.873 57.022 56.100 0.082 0.000 1.024 34 R CB 0.085 30.425 30.300 0.067 0.000 0.940 34 R HN 0.018 nan 8.270 nan 0.000 0.480 35 S N 0.876 116.586 115.700 0.017 0.000 2.502 35 S HA 0.313 4.783 4.470 0.000 0.000 0.228 35 S C 0.762 175.344 174.600 -0.031 0.000 1.061 35 S CA -0.098 58.079 58.200 -0.037 0.000 0.935 35 S CB 0.398 63.530 63.200 -0.113 0.000 0.809 35 S HN 0.151 nan 8.310 nan 0.000 0.510 36 I N 4.342 124.900 120.570 -0.020 0.000 2.354 36 I HA 0.353 4.523 4.170 0.000 0.000 0.286 36 I C -2.765 173.515 176.117 0.271 0.000 1.007 36 I CA -2.404 58.912 61.300 0.026 0.000 1.167 36 I CB 1.620 39.509 38.000 -0.184 0.000 1.320 36 I HN -0.031 nan 8.210 nan 0.000 0.458 37 P HA 0.113 nan 4.420 nan 0.000 0.277 37 P C -0.713 176.835 177.300 0.413 0.000 1.240 37 P CA -0.314 62.967 63.100 0.302 0.000 0.798 37 P CB 0.906 32.752 31.700 0.242 0.000 0.979 38 F N 2.500 122.580 119.950 0.216 0.000 2.506 38 F HA 0.173 4.700 4.527 0.000 0.000 0.371 38 F C 0.524 176.362 175.800 0.064 0.000 1.078 38 F CA 0.505 58.616 58.000 0.185 0.000 1.195 38 F CB 0.445 39.473 39.000 0.047 0.000 1.099 38 F HN 0.372 nan 8.300 nan 0.000 0.548 39 E N 3.267 123.376 120.200 -0.152 0.000 2.413 39 E HA 0.270 4.620 4.350 0.000 0.000 0.277 39 E C -1.399 175.030 176.600 -0.286 0.000 0.958 39 E CA -1.029 55.307 56.400 -0.106 0.000 0.779 39 E CB 1.113 30.758 29.700 -0.092 0.000 1.278 39 E HN 0.443 nan 8.360 nan 0.000 0.456 40 N N 2.464 121.088 118.700 -0.126 0.000 2.497 40 N HA 0.121 4.861 4.740 0.000 0.000 0.284 40 N C 0.077 175.518 175.510 -0.115 0.000 1.459 40 N CA -0.273 52.679 53.050 -0.163 0.000 0.899 40 N CB -0.076 38.457 38.487 0.077 0.000 1.316 40 N HN 0.620 nan 8.380 nan 0.000 0.500 41 L N -0.234 120.915 121.223 -0.123 0.000 2.083 41 L HA -0.118 4.223 4.340 0.000 0.000 0.209 41 L C 1.609 178.414 176.870 -0.109 0.000 1.083 41 L CA 1.293 56.078 54.840 -0.093 0.000 0.752 41 L CB -0.269 41.741 42.059 -0.082 0.000 0.899 41 L HN 0.073 nan 8.230 nan 0.000 0.433 42 D N -0.140 120.166 120.400 -0.158 0.000 2.087 42 D HA -0.130 4.510 4.640 0.000 0.000 0.192 42 D C -0.483 175.729 176.300 -0.146 0.000 0.993 42 D CA 1.504 55.410 54.000 -0.156 0.000 0.828 42 D CB -1.481 39.201 40.800 -0.197 0.000 0.968 42 D HN 0.214 nan 8.370 nan 0.000 0.448 43 P HA -0.104 nan 4.420 nan 0.000 0.218 43 P C 1.836 179.094 177.300 -0.070 0.000 1.149 43 P CA 0.722 63.748 63.100 -0.122 0.000 0.817 43 P CB -0.023 31.621 31.700 -0.093 0.000 0.785 44 L N -0.711 120.481 121.223 -0.052 0.000 2.083 44 L HA -0.067 4.273 4.340 0.000 0.000 0.209 44 L C 2.018 178.860 176.870 -0.047 0.000 1.083 44 L CA 1.739 56.559 54.840 -0.034 0.000 0.752 44 L CB -1.231 40.813 42.059 -0.024 0.000 0.899 44 L HN -0.163 nan 8.230 nan 0.000 0.433 45 L N -0.310 120.878 121.223 -0.058 0.000 2.612 45 L HA 0.285 4.625 4.340 0.000 0.000 0.230 45 L C 1.336 178.172 176.870 -0.058 0.000 1.140 45 L CA 0.471 55.279 54.840 -0.053 0.000 0.896 45 L CB -0.676 41.352 42.059 -0.053 0.000 1.065 45 L HN 0.508 nan 8.230 nan 0.000 0.447 46 G N 1.008 109.765 108.800 -0.072 0.000 2.137 46 G HA2 -0.259 3.701 3.960 0.000 0.000 0.237 46 G HA3 -0.259 3.701 3.960 0.000 0.000 0.237 46 G C 0.039 174.888 174.900 -0.085 0.000 1.002 46 G CA -0.299 44.754 45.100 -0.080 0.000 0.702 46 G HN 0.309 nan 8.290 nan 0.000 0.515 47 I N 1.327 121.840 120.570 -0.095 0.000 2.354 47 I HA 0.300 4.470 4.170 0.000 0.000 0.286 47 I C -2.146 173.895 176.117 -0.126 0.000 1.007 47 I CA -2.470 58.778 61.300 -0.088 0.000 1.167 47 I CB 1.808 39.762 38.000 -0.077 0.000 1.320 47 I HN -0.147 nan 8.210 nan 0.000 0.458 48 P HA 0.055 nan 4.420 nan 0.000 0.271 48 P C -0.351 176.894 177.300 -0.091 0.000 1.218 48 P CA -0.240 62.748 63.100 -0.186 0.000 0.780 48 P CB 0.743 32.295 31.700 -0.246 0.000 0.901 49 V N 2.479 122.331 119.914 -0.103 0.000 2.267 49 V HA 0.259 4.379 4.120 0.000 0.000 0.254 49 V C 1.248 177.395 176.094 0.089 0.000 1.144 49 V CA 0.424 62.695 62.300 -0.048 0.000 0.992 49 V CB -0.378 31.355 31.823 -0.149 0.000 1.199 49 V HN 0.704 nan 8.190 nan 0.000 0.493 50 A N 3.037 125.948 122.820 0.151 0.000 2.063 50 A HA 0.174 4.494 4.320 0.000 0.000 0.211 50 A C 0.893 178.559 177.584 0.136 0.000 1.177 50 A CA 0.333 52.522 52.037 0.254 0.000 0.759 50 A CB 0.180 19.387 19.000 0.346 0.000 0.857 50 A HN 0.630 nan 8.150 nan 0.000 0.468 51 D N -0.063 120.396 120.400 0.097 0.000 2.471 51 D HA 0.463 5.103 4.640 0.000 0.000 0.245 51 D C -0.193 176.164 176.300 0.094 0.000 1.116 51 D CA -0.276 53.772 54.000 0.081 0.000 0.853 51 D CB 0.976 41.815 40.800 0.064 0.000 1.123 51 D HN 0.132 nan 8.370 nan 0.000 0.540 52 L N 2.650 123.941 121.223 0.114 0.000 2.872 52 L HA 0.153 4.493 4.340 0.000 0.000 0.245 52 L C 0.917 177.941 176.870 0.257 0.000 1.211 52 L CA -0.356 54.581 54.840 0.162 0.000 1.013 52 L CB 0.002 42.147 42.059 0.143 0.000 1.326 52 L HN 0.296 nan 8.230 nan 0.000 0.525 53 S N -0.387 115.428 115.700 0.192 0.000 2.579 53 S HA 0.315 4.785 4.470 0.000 0.000 0.275 53 S C 1.561 176.220 174.600 0.098 0.000 1.345 53 S CA 0.015 58.309 58.200 0.157 0.000 1.031 53 S CB 1.924 65.153 63.200 0.047 0.000 0.892 53 S HN 0.237 nan 8.310 nan 0.000 0.529 54 A N 2.092 124.704 122.820 -0.346 0.000 1.903 54 A HA -0.204 4.116 4.320 0.000 0.000 0.219 54 A C 2.003 179.614 177.584 0.044 0.000 1.191 54 A CA 2.284 54.095 52.037 -0.377 0.000 0.638 54 A CB -1.370 17.195 19.000 -0.725 0.000 0.823 54 A HN 0.941 nan 8.150 nan 0.000 0.451 55 E N -0.017 120.158 120.200 -0.041 0.000 2.051 55 E HA -0.025 4.325 4.350 0.000 0.000 0.192 55 E C 2.246 178.885 176.600 0.065 0.000 0.991 55 E CA 1.485 57.888 56.400 0.004 0.000 0.799 55 E CB -0.562 29.118 29.700 -0.033 0.000 0.748 55 E HN 0.605 nan 8.360 nan 0.000 0.449 56 A N 0.394 123.250 122.820 0.060 0.000 1.969 56 A HA -0.078 4.242 4.320 0.000 0.000 0.218 56 A C 2.157 179.786 177.584 0.075 0.000 1.169 56 A CA 1.020 53.094 52.037 0.062 0.000 0.635 56 A CB -0.470 18.563 19.000 0.055 0.000 0.810 56 A HN 0.176 nan 8.150 nan 0.000 0.445 57 L N -2.618 118.671 121.223 0.110 0.000 2.127 57 L HA 0.001 4.341 4.340 0.000 0.000 0.203 57 L C 2.384 179.263 176.870 0.016 0.000 1.080 57 L CA 0.724 55.602 54.840 0.064 0.000 0.768 57 L CB -0.502 41.616 42.059 0.099 0.000 0.924 57 L HN 0.337 nan 8.230 nan 0.000 0.444 58 F N 0.599 120.565 119.950 0.027 0.000 2.134 58 F HA -0.242 4.285 4.527 0.000 0.000 0.299 58 F C 2.658 178.467 175.800 0.015 0.000 1.097 58 F CA 1.435 59.451 58.000 0.027 0.000 1.264 58 F CB -0.573 38.428 39.000 0.002 0.000 1.001 58 F HN 0.016 nan 8.300 nan 0.000 0.479 59 A N -0.295 122.635 122.820 0.184 0.000 1.892 59 A HA -0.299 4.021 4.320 0.000 0.000 0.218 59 A C 2.216 179.828 177.584 0.047 0.000 1.188 59 A CA 2.342 54.435 52.037 0.094 0.000 0.631 59 A CB -0.741 18.295 19.000 0.060 0.000 0.822 59 A HN 0.405 nan 8.150 nan 0.000 0.447 60 K N -1.460 118.951 120.400 0.019 0.000 2.099 60 K HA 0.090 4.410 4.320 0.000 0.000 0.203 60 K C 1.484 178.056 176.600 -0.047 0.000 1.047 60 K CA 0.832 57.105 56.287 -0.023 0.000 0.963 60 K CB -0.136 32.336 32.500 -0.047 0.000 0.759 60 K HN 0.283 nan 8.250 nan 0.000 0.451 61 L N 0.390 121.572 121.223 -0.068 0.000 2.509 61 L HA 0.044 4.384 4.340 0.000 0.000 0.222 61 L C 1.528 178.355 176.870 -0.072 0.000 1.123 61 L CA 0.496 55.272 54.840 -0.108 0.000 0.856 61 L CB 0.764 42.719 42.059 -0.173 0.000 0.985 61 L HN 0.024 nan 8.230 nan 0.000 0.456 62 V N -1.714 118.191 119.914 -0.014 0.000 2.939 62 V HA 0.028 4.148 4.120 0.000 0.000 0.228 62 V C 1.652 177.771 176.094 0.042 0.000 1.162 62 V CA 0.541 62.863 62.300 0.036 0.000 1.222 62 V CB -0.304 31.610 31.823 0.150 0.000 1.053 62 V HN 0.147 nan 8.190 nan 0.000 0.504 63 D N 0.697 121.140 120.400 0.071 0.000 2.182 63 D HA -0.147 4.493 4.640 0.000 0.000 0.201 63 D C 2.056 178.368 176.300 0.019 0.000 0.986 63 D CA 1.306 55.336 54.000 0.050 0.000 0.847 63 D CB -0.110 40.724 40.800 0.057 0.000 0.942 63 D HN 0.305 nan 8.370 nan 0.000 0.467 64 R N -0.347 120.157 120.500 0.007 0.000 2.397 64 R HA 0.254 4.594 4.340 0.000 0.000 0.241 64 R C 0.049 176.338 176.300 -0.019 0.000 0.914 64 R CA -0.238 55.857 56.100 -0.008 0.000 1.071 64 R CB 0.515 30.807 30.300 -0.013 0.000 1.116 64 R HN -0.018 nan 8.270 nan 0.000 0.524 65 R N 1.014 121.501 120.500 -0.023 0.000 3.525 65 R HA -0.181 4.159 4.340 0.000 0.000 0.276 65 R C -0.544 175.734 176.300 -0.037 0.000 1.116 65 R CA 0.664 56.746 56.100 -0.031 0.000 0.745 65 R CB -1.389 28.898 30.300 -0.022 0.000 1.185 65 R HN 0.097 nan 8.270 nan 0.000 0.454 66 R N 0.062 120.531 120.500 -0.052 0.000 2.674 66 R HA 0.518 4.858 4.340 0.000 0.000 0.266 66 R C 1.070 177.319 176.300 -0.085 0.000 1.016 66 R CA 0.160 56.222 56.100 -0.064 0.000 1.062 66 R CB 1.085 31.338 30.300 -0.079 0.000 1.142 66 R HN 0.202 nan 8.270 nan 0.000 0.517 67 G N -1.084 107.667 108.800 -0.082 0.000 2.574 67 G HA2 0.618 4.578 3.960 0.000 0.000 0.248 67 G HA3 0.618 4.578 3.960 0.000 0.000 0.248 67 G C -0.413 174.365 174.900 -0.203 0.000 1.422 67 G CA -0.001 45.036 45.100 -0.104 0.000 1.051 67 G HN 0.652 nan 8.290 nan 0.000 0.560 68 G N -2.320 106.342 108.800 -0.230 0.000 2.428 68 G HA2 0.538 4.498 3.960 0.000 0.000 0.304 68 G HA3 0.538 4.498 3.960 0.000 0.000 0.304 68 G C -1.012 173.675 174.900 -0.355 0.000 1.303 68 G CA -0.220 44.690 45.100 -0.316 0.000 0.825 68 G HN 1.009 nan 8.290 nan 0.000 0.484 69 Y N -2.032 117.969 120.300 -0.497 0.000 2.719 69 Y HA 0.449 4.999 4.550 0.000 0.000 0.335 69 Y C 2.293 178.105 175.900 -0.146 0.000 1.198 69 Y CA -0.290 57.339 58.100 -0.785 0.000 1.274 69 Y CB 0.472 38.354 38.460 -0.964 0.000 1.500 69 Y HN 0.881 nan 8.280 nan 0.000 0.616 70 C N -0.924 118.405 119.300 0.049 0.000 2.413 70 C HA -0.201 4.259 4.460 0.000 0.000 0.276 70 C C 2.193 177.166 174.990 -0.029 0.000 1.236 70 C CA 0.910 59.956 59.018 0.047 0.000 1.735 70 C CB -2.135 25.610 27.740 0.009 0.000 2.031 70 C HN 0.865 nan 8.230 nan 0.000 0.474 71 Y N 2.020 122.309 120.300 -0.019 0.000 2.333 71 Y HA -0.060 4.490 4.550 0.000 0.000 0.290 71 Y C 2.681 178.623 175.900 0.071 0.000 1.144 71 Y CA 2.092 60.203 58.100 0.018 0.000 1.228 71 Y CB -0.472 38.032 38.460 0.073 0.000 0.985 71 Y HN 0.504 nan 8.280 nan 0.000 0.542 72 E N -1.469 118.898 120.200 0.279 0.000 2.086 72 E HA -0.128 4.222 4.350 0.000 0.000 0.190 72 E C 1.877 178.495 176.600 0.030 0.000 0.975 72 E CA 0.584 57.050 56.400 0.111 0.000 0.813 72 E CB -0.122 29.588 29.700 0.016 0.000 0.768 72 E HN 0.555 nan 8.360 nan 0.000 0.457 73 H N 0.699 119.803 119.070 0.057 0.000 2.276 73 H HA 0.006 4.562 4.556 0.000 0.000 0.301 73 H C 1.872 177.160 175.328 -0.067 0.000 1.073 73 H CA 1.184 57.268 56.048 0.060 0.000 1.311 73 H CB 0.119 29.927 29.762 0.077 0.000 1.379 73 H HN 0.086 nan 8.280 nan 0.000 0.494 74 N N 0.252 118.968 118.700 0.026 0.000 2.331 74 N HA -0.082 4.658 4.740 0.000 0.000 0.180 74 N C 2.106 177.515 175.510 -0.167 0.000 1.019 74 N CA 0.810 53.783 53.050 -0.128 0.000 0.881 74 N CB -0.506 37.856 38.487 -0.207 0.000 0.972 74 N HN 0.364 nan 8.380 nan 0.000 0.435 75 G N 1.561 110.288 108.800 -0.123 0.000 2.433 75 G HA2 -0.204 3.756 3.960 0.000 0.000 0.216 75 G HA3 -0.204 3.756 3.960 0.000 0.000 0.216 75 G C 1.582 176.338 174.900 -0.239 0.000 1.186 75 G CA 0.623 45.596 45.100 -0.211 0.000 0.779 75 G HN 0.269 nan 8.290 nan 0.000 0.543 76 L N 0.210 121.384 121.223 -0.082 0.000 1.989 76 L HA 0.020 4.360 4.340 0.000 0.000 0.211 76 L C 2.557 179.315 176.870 -0.186 0.000 1.071 76 L CA 1.831 56.607 54.840 -0.106 0.000 0.749 76 L CB -0.645 41.316 42.059 -0.165 0.000 0.890 76 L HN 0.190 nan 8.230 nan 0.000 0.431 77 L N -0.109 121.019 121.223 -0.158 0.000 2.131 77 L HA -0.021 4.319 4.340 0.000 0.000 0.210 77 L C 2.241 178.993 176.870 -0.196 0.000 1.092 77 L CA 1.958 56.678 54.840 -0.200 0.000 0.759 77 L CB -1.266 40.667 42.059 -0.211 0.000 0.903 77 L HN 0.346 nan 8.230 nan 0.000 0.435 78 G N -1.543 107.126 108.800 -0.218 0.000 2.404 78 G HA2 -0.293 3.667 3.960 0.000 0.000 0.215 78 G HA3 -0.293 3.667 3.960 0.000 0.000 0.215 78 G C 1.458 176.289 174.900 -0.116 0.000 1.174 78 G CA 0.958 45.924 45.100 -0.223 0.000 0.780 78 G HN 0.526 nan 8.290 nan 0.000 0.537 79 Y N 0.012 120.295 120.300 -0.028 0.000 2.333 79 Y HA -0.080 4.470 4.550 0.000 0.000 0.290 79 Y C 2.953 178.886 175.900 0.054 0.000 1.144 79 Y CA 0.250 58.379 58.100 0.048 0.000 1.228 79 Y CB 0.049 38.596 38.460 0.146 0.000 0.985 79 Y HN 0.066 nan 8.280 nan 0.000 0.542 80 V N 0.097 120.070 119.914 0.097 0.000 2.346 80 V HA -0.268 3.852 4.120 0.000 0.000 0.244 80 V C 2.137 178.265 176.094 0.056 0.000 1.037 80 V CA 1.474 63.778 62.300 0.007 0.000 1.029 80 V CB -0.567 31.034 31.823 -0.369 0.000 0.663 80 V HN 0.383 nan 8.190 nan 0.000 0.454 81 L N -0.305 120.913 121.223 -0.007 0.000 2.127 81 L HA -0.201 4.139 4.340 0.000 0.000 0.211 81 L C 2.565 179.577 176.870 0.237 0.000 1.089 81 L CA 1.610 56.476 54.840 0.044 0.000 0.757 81 L CB -0.675 41.242 42.059 -0.238 0.000 0.899 81 L HN 0.427 nan 8.230 nan 0.000 0.434 82 E N 0.046 120.338 120.200 0.153 0.000 2.051 82 E HA -0.259 4.091 4.350 0.000 0.000 0.192 82 E C 2.020 178.711 176.600 0.152 0.000 0.991 82 E CA 1.207 57.702 56.400 0.158 0.000 0.799 82 E CB 0.023 29.812 29.700 0.149 0.000 0.748 82 E HN 0.324 nan 8.360 nan 0.000 0.449 83 E N 0.599 120.888 120.200 0.148 0.000 2.338 83 E HA -0.063 4.287 4.350 0.000 0.000 0.197 83 E C 1.637 178.305 176.600 0.114 0.000 1.007 83 E CA 0.424 56.891 56.400 0.112 0.000 0.849 83 E CB 0.086 29.841 29.700 0.093 0.000 0.774 83 E HN 0.178 nan 8.360 nan 0.000 0.506 84 L N -1.567 119.760 121.223 0.172 0.000 2.558 84 L HA 0.208 4.548 4.340 0.000 0.000 0.225 84 L C 1.246 178.155 176.870 0.065 0.000 1.128 84 L CA 0.459 55.401 54.840 0.169 0.000 0.868 84 L CB 0.084 42.336 42.059 0.320 0.000 1.006 84 L HN 0.365 nan 8.230 nan 0.000 0.454 85 G N -0.419 108.427 108.800 0.077 0.000 2.131 85 G HA2 -0.269 3.691 3.960 0.000 0.000 0.223 85 G HA3 -0.269 3.691 3.960 0.000 0.000 0.223 85 G C 0.070 174.917 174.900 -0.089 0.000 0.990 85 G CA -0.540 44.549 45.100 -0.019 0.000 0.671 85 G HN 0.131 nan 8.290 nan 0.000 0.521 86 F N 0.688 120.652 119.950 0.023 0.000 2.406 86 F HA 0.552 5.079 4.527 0.000 0.000 0.327 86 F C 0.990 176.802 175.800 0.021 0.000 1.153 86 F CA -0.425 57.587 58.000 0.021 0.000 1.218 86 F CB 0.758 39.765 39.000 0.012 0.000 1.215 86 F HN -0.085 nan 8.300 nan 0.000 0.570 87 E N 1.720 122.048 120.200 0.213 0.000 2.146 87 E HA 0.362 4.712 4.350 0.000 0.000 0.282 87 E C -1.358 175.308 176.600 0.111 0.000 0.989 87 E CA -0.302 56.176 56.400 0.129 0.000 0.799 87 E CB 1.453 31.206 29.700 0.089 0.000 1.088 87 E HN 0.320 nan 8.360 nan 0.000 0.397 88 V N 4.671 124.626 119.914 0.068 0.000 2.444 88 V HA 0.315 4.435 4.120 0.000 0.000 0.294 88 V C -0.228 175.861 176.094 -0.008 0.000 1.022 88 V CA -0.718 61.593 62.300 0.017 0.000 0.850 88 V CB 1.781 33.596 31.823 -0.013 0.000 0.992 88 V HN 0.576 nan 8.190 nan 0.000 0.426 89 E N 3.314 123.500 120.200 -0.023 0.000 2.171 89 E HA 0.570 4.920 4.350 0.000 0.000 0.271 89 E C -0.836 175.719 176.600 -0.074 0.000 0.916 89 E CA -0.977 55.401 56.400 -0.036 0.000 0.774 89 E CB 1.783 31.474 29.700 -0.015 0.000 1.128 89 E HN 0.479 nan 8.360 nan 0.000 0.403 90 R N 2.386 122.837 120.500 -0.082 0.000 2.298 90 R HA 0.345 4.685 4.340 0.000 0.000 0.310 90 R C -0.487 175.760 176.300 -0.088 0.000 1.068 90 R CA 0.028 56.061 56.100 -0.111 0.000 0.957 90 R CB 0.246 30.481 30.300 -0.108 0.000 1.003 90 R HN 0.355 nan 8.270 nan 0.000 0.454 91 L N 1.010 122.157 121.223 -0.128 0.000 2.313 91 L HA 0.645 4.985 4.340 0.000 0.000 0.268 91 L C 0.074 176.865 176.870 -0.132 0.000 1.010 91 L CA -0.983 53.806 54.840 -0.086 0.000 0.814 91 L CB 2.004 44.032 42.059 -0.052 0.000 1.304 91 L HN 0.705 nan 8.230 nan 0.000 0.441 92 S N -0.525 115.148 115.700 -0.045 0.000 2.566 92 S HA 0.953 5.423 4.470 0.000 0.000 0.298 92 S C -0.437 174.178 174.600 0.026 0.000 1.083 92 S CA -0.541 57.624 58.200 -0.058 0.000 0.978 92 S CB 2.284 65.491 63.200 0.012 0.000 1.073 92 S HN 0.908 nan 8.310 nan 0.000 0.491 93 G N 0.614 109.419 108.800 0.009 0.000 2.682 93 G HA2 0.650 4.610 3.960 0.000 0.000 0.290 93 G HA3 0.650 4.610 3.960 0.000 0.000 0.290 93 G C -1.706 173.282 174.900 0.145 0.000 1.425 93 G CA -1.127 44.058 45.100 0.141 0.000 0.807 93 G HN 0.737 nan 8.290 nan 0.000 0.482 94 R N -0.357 120.265 120.500 0.203 0.000 2.445 94 R HA 0.529 4.869 4.340 0.000 0.000 0.308 94 R C -0.860 175.587 176.300 0.245 0.000 0.961 94 R CA -0.706 55.507 56.100 0.188 0.000 0.862 94 R CB 2.461 32.851 30.300 0.151 0.000 1.144 94 R HN 0.250 nan 8.270 nan 0.000 0.447 95 V N 4.377 124.434 119.914 0.238 0.000 2.389 95 V HA 0.031 4.151 4.120 0.000 0.000 0.264 95 V C 1.144 177.393 176.094 0.258 0.000 1.049 95 V CA -0.124 62.357 62.300 0.303 0.000 0.932 95 V CB 1.176 33.191 31.823 0.319 0.000 1.011 95 V HN 0.745 nan 8.190 nan 0.000 0.475 96 V N 1.526 121.602 119.914 0.271 0.000 3.621 96 V HA 0.269 4.389 4.120 0.000 0.000 0.285 96 V C 0.518 176.776 176.094 0.274 0.000 1.346 96 V CA -0.510 61.918 62.300 0.213 0.000 1.104 96 V CB -0.382 31.535 31.823 0.157 0.000 0.913 96 V HN 0.735 nan 8.190 nan 0.000 0.432 97 W N 3.287 124.660 121.300 0.122 0.000 2.611 97 W HA 0.289 4.949 4.660 -0.000 0.000 0.346 97 W C 0.878 177.417 176.519 0.033 0.000 1.365 97 W CA -0.075 57.328 57.345 0.097 0.000 1.313 97 W CB -0.020 29.544 29.460 0.173 0.000 1.351 97 W HN 0.360 nan 8.180 nan 0.000 0.576 98 M N 2.957 122.654 119.600 0.162 0.000 2.899 98 M HA -0.302 4.178 4.480 0.000 0.000 0.195 98 M C 0.302 176.593 176.300 -0.016 0.000 0.603 98 M CA 1.059 56.337 55.300 -0.038 0.000 0.712 98 M CB -2.233 30.203 32.600 -0.274 0.000 2.569 98 M HN 0.522 nan 8.290 nan 0.000 0.406 99 R N 0.406 120.931 120.500 0.042 0.000 2.390 99 R HA 0.637 4.977 4.340 0.000 0.000 0.291 99 R C 0.847 177.162 176.300 0.025 0.000 1.070 99 R CA 0.354 56.470 56.100 0.027 0.000 1.014 99 R CB 0.861 31.192 30.300 0.052 0.000 1.007 99 R HN 0.389 nan 8.270 nan 0.000 0.466 100 A N 2.595 125.421 122.820 0.011 0.000 2.555 100 A HA -0.072 4.248 4.320 0.000 0.000 0.233 100 A C -0.013 177.584 177.584 0.022 0.000 1.060 100 A CA 0.025 52.069 52.037 0.012 0.000 0.759 100 A CB 0.131 19.135 19.000 0.005 0.000 0.995 100 A HN 0.656 nan 8.150 nan 0.000 0.506 101 D N 1.185 121.598 120.400 0.022 0.000 2.417 101 D HA 0.127 4.767 4.640 0.000 0.000 0.250 101 D C 0.012 176.325 176.300 0.021 0.000 1.166 101 D CA 0.926 54.941 54.000 0.024 0.000 0.881 101 D CB 0.219 41.032 40.800 0.021 0.000 1.164 101 D HN 0.548 nan 8.370 nan 0.000 0.467 102 D N 0.648 121.062 120.400 0.023 0.000 2.981 102 D HA -0.181 4.459 4.640 0.000 0.000 0.223 102 D C -0.005 176.307 176.300 0.021 0.000 1.151 102 D CA 0.770 54.783 54.000 0.021 0.000 0.827 102 D CB -1.226 39.583 40.800 0.016 0.000 1.101 102 D HN 0.484 nan 8.370 nan 0.000 0.426 103 A N 0.858 123.692 122.820 0.024 0.000 2.406 103 A HA 0.445 4.765 4.320 0.000 0.000 0.243 103 A C -1.361 176.240 177.584 0.029 0.000 1.082 103 A CA -0.599 51.452 52.037 0.024 0.000 0.786 103 A CB 0.124 19.140 19.000 0.026 0.000 1.029 103 A HN 0.016 nan 8.150 nan 0.000 0.495 104 P HA 0.173 nan 4.420 nan 0.000 0.270 104 P C -0.284 177.038 177.300 0.037 0.000 1.223 104 P CA -0.469 62.649 63.100 0.031 0.000 0.785 104 P CB 0.271 31.990 31.700 0.031 0.000 0.923 105 L N 3.728 124.973 121.223 0.037 0.000 2.559 105 L HA 0.126 4.466 4.340 0.000 0.000 0.274 105 L C -2.053 174.846 176.870 0.048 0.000 1.205 105 L CA -0.790 54.075 54.840 0.043 0.000 0.907 105 L CB -0.989 41.091 42.059 0.036 0.000 1.153 105 L HN 0.312 nan 8.230 nan 0.000 0.490 106 P HA 0.334 nan 4.420 nan 0.000 0.276 106 P C -1.046 176.293 177.300 0.064 0.000 1.244 106 P CA -0.548 62.596 63.100 0.074 0.000 0.801 106 P CB 0.678 32.439 31.700 0.102 0.000 1.006 107 A N 1.617 124.474 122.820 0.062 0.000 2.448 107 A HA 0.040 4.360 4.320 0.000 0.000 0.239 107 A C 0.186 177.814 177.584 0.073 0.000 1.080 107 A CA -0.213 51.835 52.037 0.019 0.000 0.779 107 A CB -0.414 18.562 19.000 -0.040 0.000 1.026 107 A HN 0.573 nan 8.150 nan 0.000 0.499 108 Q N 0.902 120.733 119.800 0.051 0.000 2.489 108 Q HA 0.125 4.465 4.340 0.000 0.000 0.231 108 Q C 0.688 176.782 176.000 0.156 0.000 1.273 108 Q CA 0.634 56.493 55.803 0.094 0.000 0.898 108 Q CB -0.198 28.584 28.738 0.073 0.000 1.545 108 Q HN 0.851 nan 8.270 nan 0.000 0.538 109 T N -2.990 111.679 114.554 0.190 0.000 3.044 109 T HA 0.067 4.417 4.350 0.000 0.000 0.260 109 T C 0.039 174.818 174.700 0.132 0.000 1.019 109 T CA -0.188 62.073 62.100 0.269 0.000 0.921 109 T CB 0.223 69.274 68.868 0.306 0.000 1.053 109 T HN 0.405 nan 8.240 nan 0.000 0.533 110 H N 1.653 120.647 119.070 -0.127 0.000 2.529 110 H HA 0.661 5.218 4.556 0.000 0.000 0.348 110 H C -1.006 174.038 175.328 -0.473 0.000 1.152 110 H CA -1.335 54.500 56.048 -0.355 0.000 1.202 110 H CB 1.524 31.086 29.762 -0.333 0.000 1.562 110 H HN 0.313 nan 8.280 nan 0.000 0.515 111 N N 3.777 121.823 118.700 -1.090 0.000 2.410 111 N HA 0.476 5.216 4.740 0.000 0.000 0.287 111 N C -1.536 173.438 175.510 -0.894 0.000 1.044 111 N CA -0.518 52.034 53.050 -0.830 0.000 0.881 111 N CB 1.477 39.496 38.487 -0.780 0.000 1.405 111 N HN 0.374 nan 8.380 nan 0.000 0.490 112 V N 0.879 120.386 119.914 -0.679 0.000 3.141 112 V HA 0.691 4.811 4.120 0.000 0.000 0.312 112 V C -0.766 175.103 176.094 -0.375 0.000 1.157 112 V CA -0.895 61.067 62.300 -0.563 0.000 1.041 112 V CB 1.804 33.246 31.823 -0.636 0.000 1.071 112 V HN 0.438 nan 8.190 nan 0.000 0.441 113 L N 2.019 123.061 121.223 -0.303 0.000 2.331 113 L HA 0.776 5.116 4.340 0.000 0.000 0.275 113 L C 0.136 176.899 176.870 -0.179 0.000 1.022 113 L CA -0.411 54.298 54.840 -0.219 0.000 0.812 113 L CB 1.833 43.771 42.059 -0.201 0.000 1.257 113 L HN 0.900 nan 8.230 nan 0.000 0.435 114 S N 2.152 117.783 115.700 -0.115 0.000 2.552 114 S HA 0.735 5.205 4.470 0.000 0.000 0.314 114 S C -0.969 173.625 174.600 -0.010 0.000 1.099 114 S CA -0.500 57.668 58.200 -0.052 0.000 1.070 114 S CB 1.259 64.442 63.200 -0.028 0.000 0.998 114 S HN 0.321 nan 8.310 nan 0.000 0.474 115 V N 3.812 123.749 119.914 0.038 0.000 2.588 115 V HA 0.818 4.938 4.120 0.000 0.000 0.304 115 V C 0.166 176.376 176.094 0.193 0.000 1.042 115 V CA -0.712 61.638 62.300 0.083 0.000 0.877 115 V CB 1.546 33.371 31.823 0.004 0.000 0.996 115 V HN 1.087 nan 8.190 nan 0.000 0.425 116 A N 4.416 127.355 122.820 0.199 0.000 2.305 116 A HA 0.844 5.164 4.320 0.000 0.000 0.322 116 A C -0.496 177.259 177.584 0.285 0.000 1.187 116 A CA -0.520 51.650 52.037 0.222 0.000 0.825 116 A CB 1.199 20.279 19.000 0.134 0.000 1.164 116 A HN 0.783 nan 8.150 nan 0.000 0.498 117 V N 2.673 122.757 119.914 0.283 0.000 2.439 117 V HA 0.330 4.450 4.120 0.000 0.000 0.282 117 V C -2.220 173.919 176.094 0.075 0.000 1.039 117 V CA -1.531 60.882 62.300 0.187 0.000 0.913 117 V CB 1.086 33.016 31.823 0.178 0.000 0.983 117 V HN 0.780 nan 8.190 nan 0.000 0.460 118 P HA 0.320 nan 4.420 nan 0.000 0.235 118 P C 0.795 178.082 177.300 -0.021 0.000 1.765 118 P CA 0.508 63.588 63.100 -0.033 0.000 1.034 118 P CB 0.005 31.654 31.700 -0.085 0.000 1.984 119 G N -0.148 108.666 108.800 0.024 0.000 4.511 119 G HA2 0.301 4.261 3.960 0.000 0.000 0.220 119 G HA3 0.301 4.261 3.960 0.000 0.000 0.220 119 G C -0.131 174.812 174.900 0.072 0.000 0.733 119 G CA 0.295 45.415 45.100 0.033 0.000 0.897 119 G HN 0.648 nan 8.290 nan 0.000 0.691 120 A N 0.254 123.142 122.820 0.115 0.000 2.515 120 A HA 0.723 5.043 4.320 0.000 0.000 0.296 120 A C -1.506 176.160 177.584 0.137 0.000 1.094 120 A CA -0.529 51.607 52.037 0.164 0.000 0.718 120 A CB 1.431 20.615 19.000 0.306 0.000 1.307 120 A HN -0.017 nan 8.150 nan 0.000 0.408 121 D N 0.696 121.158 120.400 0.103 0.000 2.345 121 D HA 0.494 5.134 4.640 0.000 0.000 0.247 121 D C 1.101 177.401 176.300 -0.001 0.000 1.108 121 D CA 1.668 55.696 54.000 0.047 0.000 0.894 121 D CB 1.031 41.848 40.800 0.028 0.000 1.203 121 D HN 1.331 nan 8.370 nan 0.000 0.430 122 G N 1.861 110.648 108.800 -0.020 0.000 2.598 122 G HA2 -0.240 3.720 3.960 0.000 0.000 0.244 122 G HA3 -0.240 3.720 3.960 0.000 0.000 0.244 122 G C -0.388 174.459 174.900 -0.088 0.000 1.302 122 G CA -0.469 44.587 45.100 -0.073 0.000 0.903 122 G HN 0.603 nan 8.290 nan 0.000 0.575 123 R N -1.344 119.050 120.500 -0.176 0.000 2.837 123 R HA 0.577 4.917 4.340 0.000 0.000 0.271 123 R C -1.499 174.619 176.300 -0.303 0.000 0.993 123 R CA -0.727 55.305 56.100 -0.114 0.000 0.931 123 R CB 1.730 32.017 30.300 -0.021 0.000 1.206 123 R HN 0.469 nan 8.270 nan 0.000 0.474 124 Y N 1.017 121.325 120.300 0.013 0.000 2.341 124 Y HA 0.287 4.837 4.550 0.000 0.000 0.338 124 Y C -0.100 175.762 175.900 -0.063 0.000 0.965 124 Y CA -0.927 57.161 58.100 -0.019 0.000 1.108 124 Y CB 1.425 39.866 38.460 -0.032 0.000 1.180 124 Y HN 0.316 nan 8.280 nan 0.000 0.458 125 L N 4.935 126.186 121.223 0.047 0.000 2.418 125 L HA 0.445 4.785 4.340 0.000 0.000 0.274 125 L C -0.891 175.929 176.870 -0.083 0.000 1.135 125 L CA 0.068 54.875 54.840 -0.055 0.000 0.870 125 L CB 0.084 42.102 42.059 -0.069 0.000 1.154 125 L HN 0.439 nan 8.230 nan 0.000 0.462 126 V N 4.891 124.721 119.914 -0.139 0.000 2.487 126 V HA 0.502 4.622 4.120 0.000 0.000 0.298 126 V C -0.916 175.060 176.094 -0.196 0.000 1.028 126 V CA -0.551 61.644 62.300 -0.174 0.000 0.860 126 V CB 1.744 33.450 31.823 -0.196 0.000 0.991 126 V HN 0.785 nan 8.190 nan 0.000 0.427 127 D N 3.361 123.658 120.400 -0.172 0.000 2.319 127 D HA 0.242 4.882 4.640 0.000 0.000 0.237 127 D C 0.019 176.261 176.300 -0.097 0.000 1.353 127 D CA -0.288 53.631 54.000 -0.135 0.000 0.992 127 D CB 1.914 42.684 40.800 -0.049 0.000 1.368 127 D HN 0.361 nan 8.370 nan 0.000 0.564 128 V N 1.820 121.650 119.914 -0.140 0.000 3.271 128 V HA 0.590 4.710 4.120 0.000 0.000 0.327 128 V C 1.095 177.100 176.094 -0.149 0.000 1.389 128 V CA 0.619 62.829 62.300 -0.150 0.000 1.156 128 V CB 0.687 32.326 31.823 -0.307 0.000 1.103 128 V HN 0.444 nan 8.190 nan 0.000 0.453 129 G N -1.074 107.728 108.800 0.004 0.000 3.377 129 G HA2 0.112 4.072 3.960 0.000 0.000 0.257 129 G HA3 0.112 4.072 3.960 0.000 0.000 0.257 129 G C 0.677 175.803 174.900 0.378 0.000 1.038 129 G CA 0.061 45.235 45.100 0.124 0.000 0.809 129 G HN 0.422 nan 8.290 nan 0.000 0.526 130 F N 2.029 122.029 119.950 0.084 0.000 2.780 130 F HA 0.338 4.865 4.527 0.000 0.000 0.299 130 F C 1.681 177.319 175.800 -0.270 0.000 1.146 130 F CA 0.732 58.679 58.000 -0.087 0.000 1.428 130 F CB 0.332 39.260 39.000 -0.120 0.000 1.115 130 F HN 0.331 nan 8.300 nan 0.000 0.583 131 G N 0.146 108.754 108.800 -0.321 0.000 2.545 131 G HA2 -0.269 3.691 3.960 0.000 0.000 0.240 131 G HA3 -0.269 3.691 3.960 0.000 0.000 0.240 131 G C 1.118 175.888 174.900 -0.218 0.000 1.172 131 G CA -0.188 44.488 45.100 -0.706 0.000 0.949 131 G HN 0.583 nan 8.290 nan 0.000 0.574 132 G N -0.723 107.981 108.800 -0.159 0.000 2.422 132 G HA2 0.148 4.108 3.960 0.000 0.000 0.218 132 G HA3 0.148 4.108 3.960 0.000 0.000 0.218 132 G C 1.421 176.347 174.900 0.043 0.000 1.140 132 G CA 1.988 47.112 45.100 0.041 0.000 0.775 132 G HN 0.826 nan 8.290 nan 0.000 0.545 133 Q N 0.369 120.172 119.800 0.006 0.000 2.211 133 Q HA 0.294 4.634 4.340 0.000 0.000 0.231 133 Q C 0.793 176.882 176.000 0.148 0.000 0.865 133 Q CA -0.224 55.577 55.803 -0.004 0.000 0.997 133 Q CB -0.359 28.205 28.738 -0.290 0.000 1.101 133 Q HN 0.243 nan 8.270 nan 0.000 0.468 134 T N -0.521 114.116 114.554 0.138 0.000 2.802 134 T HA 0.241 4.591 4.350 0.000 0.000 0.305 134 T C -0.033 174.672 174.700 0.007 0.000 1.053 134 T CA -0.339 61.851 62.100 0.150 0.000 1.058 134 T CB 0.272 69.203 68.868 0.106 0.000 0.988 134 T HN 0.346 nan 8.240 nan 0.000 0.539 135 L N 2.930 124.091 121.223 -0.104 0.000 2.410 135 L HA 0.213 4.553 4.340 0.000 0.000 0.273 135 L C 1.750 178.487 176.870 -0.222 0.000 1.152 135 L CA -0.088 54.538 54.840 -0.356 0.000 0.855 135 L CB 1.149 42.999 42.059 -0.348 0.000 1.129 135 L HN 0.920 nan 8.230 nan 0.000 0.463 136 T N -2.595 111.829 114.554 -0.216 0.000 3.069 136 T HA 0.230 4.580 4.350 0.000 0.000 0.252 136 T C 0.448 175.119 174.700 -0.048 0.000 1.053 136 T CA -0.293 61.762 62.100 -0.075 0.000 0.964 136 T CB 0.213 69.085 68.868 0.008 0.000 1.005 136 T HN 0.430 nan 8.240 nan 0.000 0.532 137 S N 2.187 117.804 115.700 -0.138 0.000 2.588 137 S HA 0.648 5.118 4.470 0.000 0.000 0.275 137 S C -3.045 171.395 174.600 -0.266 0.000 1.130 137 S CA -1.351 56.739 58.200 -0.183 0.000 0.855 137 S CB 2.143 65.293 63.200 -0.084 0.000 1.116 137 S HN 0.126 nan 8.310 nan 0.000 0.472 138 P HA 0.351 nan 4.420 nan 0.000 0.271 138 P C -0.794 176.443 177.300 -0.106 0.000 1.218 138 P CA -0.251 62.689 63.100 -0.266 0.000 0.780 138 P CB 0.137 31.598 31.700 -0.399 0.000 0.901 139 I N -1.118 119.476 120.570 0.040 0.000 3.002 139 I HA 0.594 4.764 4.170 0.000 0.000 0.310 139 I C -0.204 176.017 176.117 0.172 0.000 1.087 139 I CA -1.839 59.532 61.300 0.118 0.000 1.017 139 I CB 2.296 40.315 38.000 0.032 0.000 1.226 139 I HN 0.052 nan 8.210 nan 0.000 0.443 140 R N 2.539 123.071 120.500 0.054 0.000 2.267 140 R HA 0.300 4.640 4.340 0.000 0.000 0.319 140 R C -0.612 175.619 176.300 -0.116 0.000 1.067 140 R CA -0.862 55.097 56.100 -0.234 0.000 0.936 140 R CB 0.989 31.160 30.300 -0.214 0.000 1.006 140 R HN 0.456 nan 8.270 nan 0.000 0.452 141 L N 4.318 125.458 121.223 -0.139 0.000 2.505 141 L HA 0.079 4.419 4.340 0.000 0.000 0.275 141 L C -0.264 176.613 176.870 0.011 0.000 1.264 141 L CA 0.954 55.796 54.840 0.002 0.000 1.148 141 L CB -1.080 40.988 42.059 0.015 0.000 1.377 141 L HN 0.663 nan 8.230 nan 0.000 0.442 142 E N 2.951 123.168 120.200 0.028 0.000 2.313 142 E HA 0.529 4.879 4.350 0.000 0.000 0.280 142 E C -1.146 175.449 176.600 -0.009 0.000 0.898 142 E CA -0.565 55.835 56.400 -0.000 0.000 0.803 142 E CB 1.486 31.162 29.700 -0.040 0.000 1.286 142 E HN 0.598 nan 8.360 nan 0.000 0.401 143 A N 2.439 125.232 122.820 -0.046 0.000 2.386 143 A HA 0.709 5.029 4.320 0.000 0.000 0.248 143 A C 1.082 178.611 177.584 -0.093 0.000 1.082 143 A CA 0.981 52.955 52.037 -0.104 0.000 0.789 143 A CB 0.469 19.351 19.000 -0.196 0.000 1.025 143 A HN 1.052 nan 8.150 nan 0.000 0.490 144 G N 1.045 109.778 108.800 -0.111 0.000 3.700 144 G HA2 -0.140 3.820 3.960 0.000 0.000 0.211 144 G HA3 -0.140 3.820 3.960 0.000 0.000 0.211 144 G C -2.329 172.514 174.900 -0.095 0.000 1.777 144 G CA -0.164 44.877 45.100 -0.099 0.000 1.460 144 G HN 0.853 nan 8.290 nan 0.000 0.615 145 P HA 0.506 nan 4.420 nan 0.000 0.271 145 P C 0.196 177.478 177.300 -0.029 0.000 1.220 145 P CA -0.368 62.713 63.100 -0.033 0.000 0.768 145 P CB 1.342 33.040 31.700 -0.002 0.000 0.848 146 V N 4.502 124.408 119.914 -0.014 0.000 2.493 146 V HA -0.040 4.080 4.120 0.000 0.000 0.292 146 V C 0.646 176.810 176.094 0.116 0.000 1.016 146 V CA 0.605 62.952 62.300 0.079 0.000 1.097 146 V CB -0.606 31.309 31.823 0.154 0.000 0.947 146 V HN 0.528 nan 8.190 nan 0.000 0.479 147 Q N 3.364 123.258 119.800 0.157 0.000 2.342 147 Q HA 0.504 4.844 4.340 0.000 0.000 0.267 147 Q C -0.831 175.273 176.000 0.172 0.000 1.038 147 Q CA -0.906 54.983 55.803 0.143 0.000 0.832 147 Q CB 2.334 31.144 28.738 0.120 0.000 1.323 147 Q HN 0.627 nan 8.270 nan 0.000 0.448 148 Q N 1.219 121.101 119.800 0.137 0.000 2.261 148 Q HA 0.327 4.667 4.340 0.000 0.000 0.252 148 Q C -0.480 175.588 176.000 0.113 0.000 0.915 148 Q CA 0.139 56.018 55.803 0.127 0.000 0.915 148 Q CB 1.377 30.174 28.738 0.097 0.000 1.204 148 Q HN 0.746 nan 8.270 nan 0.000 0.421 149 T N -1.404 113.214 114.554 0.107 0.000 2.807 149 T HA 0.463 4.813 4.350 0.000 0.000 0.277 149 T C 0.688 175.446 174.700 0.098 0.000 1.006 149 T CA -0.870 61.276 62.100 0.077 0.000 1.006 149 T CB 0.850 69.710 68.868 -0.015 0.000 1.274 149 T HN 0.586 nan 8.240 nan 0.000 0.569 150 R N -0.058 120.513 120.500 0.117 0.000 2.355 150 R HA -0.014 4.327 4.340 0.000 0.000 0.219 150 R C 1.108 177.360 176.300 -0.080 0.000 1.107 150 R CA 1.168 57.312 56.100 0.074 0.000 1.021 150 R CB -0.314 30.080 30.300 0.157 0.000 0.852 150 R HN 0.630 nan 8.270 nan 0.000 0.475 151 H N -0.875 118.225 119.070 0.051 0.000 5.330 151 H HA 0.182 4.738 4.556 0.000 0.000 0.097 151 H C -0.157 175.217 175.328 0.076 0.000 1.317 151 H CA -0.580 55.506 56.048 0.064 0.000 0.243 151 H CB 0.172 29.981 29.762 0.078 0.000 1.686 151 H HN -0.093 nan 8.280 nan 0.000 0.125 152 E N 2.250 122.624 120.200 0.290 0.000 2.345 152 E HA 0.238 4.588 4.350 0.000 0.000 0.259 152 E C -2.466 174.282 176.600 0.247 0.000 1.117 152 E CA -1.743 54.758 56.400 0.169 0.000 0.913 152 E CB 0.334 30.073 29.700 0.065 0.000 1.057 152 E HN 0.172 nan 8.360 nan 0.000 0.432 153 P HA 0.103 nan 4.420 nan 0.000 0.275 153 P C -1.215 176.302 177.300 0.362 0.000 1.227 153 P CA 0.131 63.372 63.100 0.235 0.000 0.781 153 P CB 0.334 32.129 31.700 0.159 0.000 0.906 154 Y N 1.316 121.728 120.300 0.187 0.000 2.630 154 Y HA 0.712 5.262 4.550 0.000 0.000 0.337 154 Y C 0.669 176.716 175.900 0.246 0.000 1.051 154 Y CA -0.882 57.361 58.100 0.237 0.000 1.121 154 Y CB 1.971 40.467 38.460 0.061 0.000 1.299 154 Y HN 0.230 nan 8.280 nan 0.000 0.498 155 R N 1.279 121.942 120.500 0.271 0.000 2.522 155 R HA 0.535 4.875 4.340 0.000 0.000 0.273 155 R C -2.366 173.903 176.300 -0.052 0.000 1.133 155 R CA -0.445 55.647 56.100 -0.015 0.000 0.969 155 R CB 0.982 31.021 30.300 -0.436 0.000 1.235 155 R HN 0.731 nan 8.270 nan 0.000 0.433 156 L N 3.830 125.033 121.223 -0.034 0.000 2.326 156 L HA 0.537 4.877 4.340 0.000 0.000 0.278 156 L C 0.327 177.112 176.870 -0.141 0.000 1.092 156 L CA -0.298 54.518 54.840 -0.041 0.000 0.810 156 L CB 1.748 43.840 42.059 0.056 0.000 1.153 156 L HN 0.830 nan 8.230 nan 0.000 0.439 157 T N 0.454 114.889 114.554 -0.197 0.000 2.858 157 T HA 0.753 5.103 4.350 0.000 0.000 0.285 157 T C -0.454 174.014 174.700 -0.387 0.000 1.052 157 T CA -1.079 60.855 62.100 -0.277 0.000 1.009 157 T CB 2.298 70.990 68.868 -0.293 0.000 1.241 157 T HN 0.504 nan 8.240 nan 0.000 0.542 158 R N -0.303 119.922 120.500 -0.458 0.000 2.604 158 R HA 0.482 4.822 4.340 0.000 0.000 0.270 158 R C -1.796 174.227 176.300 -0.462 0.000 1.052 158 R CA -0.778 55.017 56.100 -0.509 0.000 0.902 158 R CB 1.484 31.496 30.300 -0.481 0.000 1.233 158 R HN 0.747 nan 8.270 nan 0.000 0.455 159 H N 1.374 120.330 119.070 -0.189 0.000 3.092 159 H HA 0.372 4.928 4.556 0.000 0.000 0.308 159 H C 0.634 175.895 175.328 -0.113 0.000 1.047 159 H CA 0.038 56.009 56.048 -0.128 0.000 1.466 159 H CB 1.585 31.293 29.762 -0.090 0.000 1.597 159 H HN 0.947 nan 8.280 nan 0.000 0.512 160 G N 3.033 111.839 108.800 0.010 0.000 2.509 160 G HA2 -0.350 3.610 3.960 0.000 0.000 0.259 160 G HA3 -0.350 3.610 3.960 0.000 0.000 0.259 160 G C 0.592 175.454 174.900 -0.063 0.000 1.169 160 G CA 0.514 45.601 45.100 -0.021 0.000 0.953 160 G HN 0.557 nan 8.290 nan 0.000 0.563 161 D N 0.816 121.202 120.400 -0.023 0.000 2.328 161 D HA 0.262 4.902 4.640 0.000 0.000 0.221 161 D C 0.346 176.693 176.300 0.078 0.000 1.072 161 D CA 0.481 54.499 54.000 0.031 0.000 0.850 161 D CB -0.074 40.758 40.800 0.053 0.000 0.922 161 D HN 0.327 nan 8.370 nan 0.000 0.516 162 D N 0.016 120.399 120.400 -0.028 0.000 2.365 162 D HA 0.065 4.705 4.640 0.000 0.000 0.237 162 D C -0.481 175.700 176.300 -0.198 0.000 1.190 162 D CA -0.140 53.825 54.000 -0.057 0.000 0.867 162 D CB 0.222 40.999 40.800 -0.040 0.000 1.050 162 D HN 0.244 nan 8.370 nan 0.000 0.491 163 H N 2.425 121.189 119.070 -0.510 0.000 2.502 163 H HA 0.336 4.892 4.556 0.000 0.000 0.327 163 H C -0.163 174.909 175.328 -0.427 0.000 1.099 163 H CA -0.532 55.150 56.048 -0.609 0.000 1.323 163 H CB 1.463 30.547 29.762 -1.130 0.000 1.450 163 H HN 0.237 nan 8.280 nan 0.000 0.502 164 T N 3.837 118.293 114.554 -0.164 0.000 2.779 164 T HA 0.208 4.558 4.350 0.000 0.000 0.280 164 T C -0.308 174.347 174.700 -0.074 0.000 0.987 164 T CA -0.671 61.376 62.100 -0.088 0.000 0.966 164 T CB 1.077 69.866 68.868 -0.131 0.000 0.933 164 T HN 0.208 nan 8.240 nan 0.000 0.442 165 L N 4.001 125.149 121.223 -0.125 0.000 2.282 165 L HA 0.812 5.152 4.340 0.000 0.000 0.288 165 L C -0.392 176.311 176.870 -0.278 0.000 1.033 165 L CA -0.159 54.544 54.840 -0.228 0.000 0.807 165 L CB 0.428 42.152 42.059 -0.558 0.000 1.209 165 L HN 0.744 nan 8.230 nan 0.000 0.423 166 A N 4.292 127.027 122.820 -0.143 0.000 2.401 166 A HA 0.964 5.284 4.320 0.000 0.000 0.310 166 A C -1.110 176.440 177.584 -0.057 0.000 1.075 166 A CA -0.183 51.807 52.037 -0.078 0.000 0.746 166 A CB 1.567 20.600 19.000 0.055 0.000 1.277 166 A HN 1.039 nan 8.150 nan 0.000 0.425 167 A N 0.872 123.517 122.820 -0.292 0.000 2.355 167 A HA 0.666 4.986 4.320 0.000 0.000 0.317 167 A C -0.379 176.864 177.584 -0.569 0.000 1.094 167 A CA -0.533 51.063 52.037 -0.735 0.000 0.764 167 A CB 0.985 19.164 19.000 -1.369 0.000 1.230 167 A HN 0.886 nan 8.150 nan 0.000 0.448 168 Q N 2.097 121.311 119.800 -0.975 0.000 2.369 168 Q HA 0.460 4.800 4.340 0.000 0.000 0.247 168 Q C -1.322 174.344 176.000 -0.557 0.000 1.083 168 Q CA -0.086 55.026 55.803 -1.150 0.000 0.905 168 Q CB 0.256 28.052 28.738 -1.569 0.000 1.305 168 Q HN 0.514 nan 8.270 nan 0.000 0.465 169 V N 5.941 125.621 119.914 -0.390 0.000 2.370 169 V HA 0.335 4.456 4.120 0.000 0.000 0.283 169 V C 0.131 176.127 176.094 -0.164 0.000 1.023 169 V CA -0.856 61.316 62.300 -0.214 0.000 0.857 169 V CB 1.336 33.085 31.823 -0.123 0.000 0.985 169 V HN 0.925 nan 8.190 nan 0.000 0.443 170 R N 3.562 123.990 120.500 -0.121 0.000 3.322 170 R HA -0.241 4.099 4.340 0.000 0.000 0.253 170 R C 1.171 177.403 176.300 -0.113 0.000 0.987 170 R CA 0.789 56.838 56.100 -0.084 0.000 0.666 170 R CB -2.051 28.227 30.300 -0.037 0.000 1.072 170 R HN 1.726 nan 8.270 nan 0.000 0.447 171 G N -0.757 107.935 108.800 -0.179 0.000 2.184 171 G HA2 -0.341 3.619 3.960 0.000 0.000 0.264 171 G HA3 -0.341 3.619 3.960 0.000 0.000 0.264 171 G C -0.016 174.752 174.900 -0.220 0.000 0.975 171 G CA 0.770 45.756 45.100 -0.189 0.000 0.642 171 G HN 0.519 nan 8.290 nan 0.000 0.536 172 E N -0.998 119.057 120.200 -0.241 0.000 2.199 172 E HA 0.432 4.782 4.350 0.000 0.000 0.269 172 E C -0.631 175.797 176.600 -0.287 0.000 0.899 172 E CA -1.078 55.216 56.400 -0.176 0.000 0.772 172 E CB 1.027 30.694 29.700 -0.055 0.000 1.155 172 E HN 0.277 nan 8.360 nan 0.000 0.408 173 W N 2.163 123.443 121.300 -0.033 0.000 2.303 173 W HA 0.130 4.790 4.660 -0.000 0.000 0.318 173 W C 0.291 176.786 176.519 -0.040 0.000 1.362 173 W CA -0.028 57.283 57.345 -0.057 0.000 1.234 173 W CB 0.594 30.021 29.460 -0.055 0.000 1.248 173 W HN 0.248 nan 8.180 nan 0.000 0.546 174 Q N 5.121 125.012 119.800 0.152 0.000 2.320 174 Q HA 0.277 4.617 4.340 0.000 0.000 0.268 174 Q C -2.244 173.801 176.000 0.076 0.000 1.023 174 Q CA -2.220 53.661 55.803 0.129 0.000 0.744 174 Q CB 1.966 30.797 28.738 0.155 0.000 1.246 174 Q HN 0.045 nan 8.270 nan 0.000 0.462 175 P HA 0.001 nan 4.420 nan 0.000 0.271 175 P C -0.203 177.084 177.300 -0.021 0.000 1.216 175 P CA 0.260 63.363 63.100 0.005 0.000 0.771 175 P CB 0.922 32.643 31.700 0.035 0.000 0.864 176 L N 2.527 123.617 121.223 -0.222 0.000 2.347 176 L HA 0.196 4.537 4.340 0.000 0.000 0.196 176 L C 0.307 177.170 176.870 -0.012 0.000 1.072 176 L CA 0.690 55.340 54.840 -0.318 0.000 0.817 176 L CB -0.259 41.310 42.059 -0.816 0.000 1.029 176 L HN 0.445 nan 8.230 nan 0.000 0.478 177 Y N -2.067 118.167 120.300 -0.110 0.000 2.677 177 Y HA 0.548 5.098 4.550 0.000 0.000 0.334 177 Y C -0.617 175.355 175.900 0.121 0.000 1.196 177 Y CA -1.673 56.439 58.100 0.020 0.000 1.059 177 Y CB 0.567 39.017 38.460 -0.017 0.000 1.315 177 Y HN -0.069 nan 8.280 nan 0.000 0.455 178 T N 0.368 115.169 114.554 0.410 0.000 2.918 178 T HA 0.861 5.211 4.350 0.000 0.000 0.286 178 T C -0.973 174.007 174.700 0.468 0.000 1.026 178 T CA -0.540 61.749 62.100 0.314 0.000 1.031 178 T CB 1.619 70.574 68.868 0.145 0.000 1.046 178 T HN 1.175 nan 8.240 nan 0.000 0.479 179 F N -1.318 118.720 119.950 0.146 0.000 2.713 179 F HA 0.749 5.276 4.527 0.000 0.000 0.311 179 F C -0.442 175.386 175.800 0.047 0.000 1.141 179 F CA -1.085 56.964 58.000 0.081 0.000 0.939 179 F CB 1.102 40.142 39.000 0.066 0.000 1.325 179 F HN 0.867 nan 8.300 nan 0.000 0.453 180 T N -2.742 111.836 114.554 0.040 0.000 2.949 180 T HA 0.463 4.813 4.350 0.000 0.000 0.287 180 T C 0.539 175.235 174.700 -0.007 0.000 1.034 180 T CA -0.014 62.053 62.100 -0.054 0.000 1.018 180 T CB 1.365 70.240 68.868 0.012 0.000 1.135 180 T HN 0.980 nan 8.240 nan 0.000 0.532 181 T N -2.295 112.218 114.554 -0.069 0.000 3.219 181 T HA 0.184 4.534 4.350 0.000 0.000 0.249 181 T C 0.442 175.148 174.700 0.009 0.000 1.099 181 T CA -0.321 61.763 62.100 -0.027 0.000 0.988 181 T CB -0.479 68.349 68.868 -0.067 0.000 0.999 181 T HN 0.800 nan 8.240 nan 0.000 0.550 182 E N 3.157 123.367 120.200 0.018 0.000 2.328 182 E HA 0.167 4.517 4.350 0.000 0.000 0.265 182 E C -2.433 174.176 176.600 0.016 0.000 1.057 182 E CA -2.293 54.117 56.400 0.018 0.000 0.916 182 E CB 0.480 30.193 29.700 0.020 0.000 0.993 182 E HN 0.181 nan 8.360 nan 0.000 0.446 183 P HA 0.035 nan 4.420 nan 0.000 0.268 183 P C -1.059 176.245 177.300 0.006 0.000 1.204 183 P CA 0.081 63.183 63.100 0.003 0.000 0.768 183 P CB 0.538 32.240 31.700 0.003 0.000 0.842 184 R N 3.618 124.118 120.500 0.001 0.000 2.445 184 R HA 0.496 4.836 4.340 0.000 0.000 0.308 184 R C -2.259 174.048 176.300 0.012 0.000 0.961 184 R CA -2.125 53.982 56.100 0.011 0.000 0.862 184 R CB 0.502 30.811 30.300 0.015 0.000 1.144 184 R HN 0.393 nan 8.270 nan 0.000 0.447 185 P HA 0.242 nan 4.420 nan 0.000 0.276 185 P C 0.422 177.742 177.300 0.034 0.000 1.252 185 P CA -0.530 62.585 63.100 0.025 0.000 0.802 185 P CB 1.162 32.877 31.700 0.025 0.000 1.035 186 R N 0.699 121.224 120.500 0.042 0.000 2.091 186 R HA -0.170 4.170 4.340 0.000 0.000 0.238 186 R C 2.042 178.372 176.300 0.051 0.000 1.136 186 R CA 1.345 57.478 56.100 0.056 0.000 0.959 186 R CB -0.711 29.639 30.300 0.083 0.000 0.856 186 R HN 0.358 nan 8.270 nan 0.000 0.437 187 I N 1.432 122.025 120.570 0.038 0.000 2.286 187 I HA -0.243 3.927 4.170 0.000 0.000 0.248 187 I C 1.024 177.157 176.117 0.026 0.000 1.115 187 I CA 1.756 63.071 61.300 0.025 0.000 1.392 187 I CB -0.280 37.727 38.000 0.013 0.000 1.065 187 I HN 0.186 nan 8.210 nan 0.000 0.418 188 D N 0.114 120.534 120.400 0.034 0.000 2.117 188 D HA -0.137 4.503 4.640 0.000 0.000 0.197 188 D C 2.302 178.641 176.300 0.065 0.000 0.987 188 D CA 1.395 55.420 54.000 0.042 0.000 0.829 188 D CB -0.301 40.523 40.800 0.041 0.000 0.961 188 D HN 0.356 nan 8.370 nan 0.000 0.460 189 L N 0.655 121.929 121.223 0.083 0.000 2.093 189 L HA -0.116 4.224 4.340 0.000 0.000 0.208 189 L C 2.190 179.042 176.870 -0.030 0.000 1.085 189 L CA 1.080 56.005 54.840 0.142 0.000 0.755 189 L CB -0.435 41.745 42.059 0.202 0.000 0.904 189 L HN 0.022 nan 8.230 nan 0.000 0.435 190 E N -0.222 119.975 120.200 -0.006 0.000 2.150 190 E HA -0.155 4.195 4.350 0.000 0.000 0.193 190 E C 2.287 178.902 176.600 0.024 0.000 0.985 190 E CA 0.955 57.345 56.400 -0.017 0.000 0.814 190 E CB 0.005 29.720 29.700 0.025 0.000 0.752 190 E HN 0.290 nan 8.360 nan 0.000 0.466 191 V N 0.747 120.683 119.914 0.037 0.000 2.323 191 V HA -0.150 3.970 4.120 0.000 0.000 0.244 191 V C 2.355 178.533 176.094 0.141 0.000 1.041 191 V CA 1.923 64.278 62.300 0.093 0.000 1.025 191 V CB -0.864 30.989 31.823 0.051 0.000 0.656 191 V HN 0.389 nan 8.190 nan 0.000 0.451 192 G N -0.962 107.875 108.800 0.062 0.000 2.446 192 G HA2 -0.330 3.630 3.960 0.000 0.000 0.217 192 G HA3 -0.330 3.630 3.960 0.000 0.000 0.217 192 G C 1.956 176.829 174.900 -0.046 0.000 1.168 192 G CA 1.386 46.542 45.100 0.093 0.000 0.771 192 G HN 0.485 nan 8.290 nan 0.000 0.551 193 S N -0.991 114.393 115.700 -0.526 0.000 2.383 193 S HA -0.106 4.364 4.470 0.000 0.000 0.227 193 S C 1.886 176.507 174.600 0.036 0.000 1.026 193 S CA 1.278 59.162 58.200 -0.527 0.000 0.981 193 S CB -0.465 62.308 63.200 -0.711 0.000 0.818 193 S HN 0.574 nan 8.310 nan 0.000 0.472 194 W N 0.921 122.199 121.300 -0.036 0.000 2.318 194 W HA -0.278 4.382 4.660 0.000 0.000 0.313 194 W C 1.981 178.590 176.519 0.151 0.000 1.221 194 W CA 1.814 59.194 57.345 0.059 0.000 1.266 194 W CB -0.861 28.632 29.460 0.055 0.000 1.150 194 W HN 0.511 nan 8.180 nan 0.000 0.496 195 Y N 0.960 121.360 120.300 0.166 0.000 2.145 195 Y HA -0.270 4.280 4.550 0.000 0.000 0.286 195 Y C 2.476 178.437 175.900 0.100 0.000 1.145 195 Y CA 2.855 61.031 58.100 0.126 0.000 1.148 195 Y CB -0.885 37.664 38.460 0.148 0.000 0.981 195 Y HN -0.245 nan 8.280 nan 0.000 0.507 196 V N -0.101 119.947 119.914 0.223 0.000 2.515 196 V HA -0.228 3.892 4.120 0.000 0.000 0.250 196 V C 2.261 178.498 176.094 0.239 0.000 1.058 196 V CA 2.018 64.466 62.300 0.246 0.000 1.064 196 V CB -0.806 31.226 31.823 0.349 0.000 0.675 196 V HN 0.639 nan 8.190 nan 0.000 0.461 197 S N -0.881 114.895 115.700 0.126 0.000 2.556 197 S HA -0.016 4.455 4.470 0.000 0.000 0.216 197 S C 1.500 175.983 174.600 -0.195 0.000 0.970 197 S CA 0.657 58.870 58.200 0.022 0.000 0.912 197 S CB 0.215 63.399 63.200 -0.027 0.000 0.790 197 S HN 0.692 nan 8.310 nan 0.000 0.504 198 T N -2.810 111.557 114.554 -0.313 0.000 2.993 198 T HA 0.228 4.579 4.350 0.000 0.000 0.260 198 T C 0.305 174.858 174.700 -0.244 0.000 0.939 198 T CA -0.331 61.535 62.100 -0.389 0.000 0.886 198 T CB -0.480 67.927 68.868 -0.768 0.000 1.209 198 T HN 0.471 nan 8.240 nan 0.000 0.518 199 H N 3.280 122.153 119.070 -0.328 0.000 2.767 199 H HA 0.249 4.805 4.556 0.000 0.000 0.316 199 H C -1.961 173.243 175.328 -0.206 0.000 1.059 199 H CA -1.559 54.303 56.048 -0.310 0.000 1.461 199 H CB 1.794 31.163 29.762 -0.655 0.000 1.475 199 H HN -0.020 nan 8.280 nan 0.000 0.531 200 P HA -0.088 nan 4.420 nan 0.000 0.218 200 P C 1.174 178.450 177.300 -0.040 0.000 1.146 200 P CA 1.549 64.532 63.100 -0.195 0.000 0.813 200 P CB 0.063 31.618 31.700 -0.242 0.000 0.778 201 G N -1.287 107.604 108.800 0.152 0.000 2.985 201 G HA2 -0.025 3.935 3.960 0.000 0.000 0.209 201 G HA3 -0.025 3.935 3.960 0.000 0.000 0.209 201 G C 0.421 175.390 174.900 0.116 0.000 1.165 201 G CA 0.009 45.218 45.100 0.182 0.000 0.776 201 G HN 0.280 nan 8.290 nan 0.000 0.541 202 S N -0.096 115.659 115.700 0.093 0.000 2.533 202 S HA 0.032 4.502 4.470 0.000 0.000 0.282 202 S C 1.524 176.137 174.600 0.022 0.000 1.304 202 S CA -0.406 57.816 58.200 0.037 0.000 1.063 202 S CB 0.191 63.425 63.200 0.056 0.000 0.881 202 S HN 0.488 nan 8.310 nan 0.000 0.493 203 H N 4.093 123.049 119.070 -0.191 0.000 2.362 203 H HA -0.198 4.358 4.556 0.000 0.000 0.294 203 H C 0.756 175.868 175.328 -0.361 0.000 1.113 203 H CA 2.477 58.301 56.048 -0.373 0.000 1.253 203 H CB -0.079 29.281 29.762 -0.670 0.000 1.363 203 H HN 0.834 nan 8.280 nan 0.000 0.494 204 F N -0.701 119.316 119.950 0.112 0.000 2.797 204 F HA 0.009 4.536 4.527 0.000 0.000 0.302 204 F C 2.109 177.917 175.800 0.015 0.000 1.130 204 F CA -0.181 57.867 58.000 0.079 0.000 1.387 204 F CB 0.476 39.632 39.000 0.260 0.000 1.107 204 F HN -0.016 nan 8.300 nan 0.000 0.577 205 V N -0.987 118.989 119.914 0.104 0.000 3.085 205 V HA -0.109 4.011 4.120 0.000 0.000 0.245 205 V C 2.186 178.269 176.094 -0.017 0.000 1.114 205 V CA 1.783 64.098 62.300 0.026 0.000 1.108 205 V CB -0.219 31.599 31.823 -0.008 0.000 0.798 205 V HN 0.417 nan 8.190 nan 0.000 0.471 206 T N -2.360 112.171 114.554 -0.039 0.000 3.081 206 T HA 0.416 4.766 4.350 0.000 0.000 0.255 206 T C 0.747 175.407 174.700 -0.067 0.000 1.113 206 T CA 0.709 62.779 62.100 -0.049 0.000 1.082 206 T CB 0.439 69.280 68.868 -0.044 0.000 0.939 206 T HN 0.517 nan 8.240 nan 0.000 0.506 207 G N 0.525 109.267 108.800 -0.096 0.000 2.721 207 G HA2 0.579 4.539 3.960 0.000 0.000 0.296 207 G HA3 0.579 4.539 3.960 0.000 0.000 0.296 207 G C -2.157 172.704 174.900 -0.064 0.000 1.383 207 G CA -0.999 44.043 45.100 -0.097 0.000 0.788 207 G HN 0.311 nan 8.290 nan 0.000 0.500 208 L N 0.353 121.551 121.223 -0.042 0.000 2.282 208 L HA 0.810 5.150 4.340 0.000 0.000 0.288 208 L C -0.340 176.544 176.870 0.024 0.000 1.033 208 L CA -0.124 54.718 54.840 0.003 0.000 0.807 208 L CB 1.900 43.959 42.059 0.001 0.000 1.209 208 L HN 0.445 nan 8.230 nan 0.000 0.423 209 T N 4.685 119.308 114.554 0.115 0.000 2.881 209 T HA 0.657 5.007 4.350 0.000 0.000 0.291 209 T C -1.090 173.730 174.700 0.200 0.000 0.990 209 T CA -0.378 61.835 62.100 0.188 0.000 0.976 209 T CB 1.342 70.449 68.868 0.398 0.000 0.970 209 T HN 0.343 nan 8.240 nan 0.000 0.438 210 V N 2.097 122.021 119.914 0.017 0.000 2.735 210 V HA 0.994 5.114 4.120 0.000 0.000 0.310 210 V C -0.359 175.616 176.094 -0.198 0.000 1.061 210 V CA -0.815 61.362 62.300 -0.205 0.000 0.913 210 V CB 1.769 33.181 31.823 -0.685 0.000 1.005 210 V HN 1.101 nan 8.190 nan 0.000 0.428 211 A N 3.060 125.874 122.820 -0.011 0.000 2.594 211 A HA 0.956 5.277 4.320 0.000 0.000 0.295 211 A C -1.610 176.208 177.584 0.389 0.000 1.071 211 A CA -0.624 51.555 52.037 0.236 0.000 0.685 211 A CB 2.240 21.307 19.000 0.111 0.000 1.285 211 A HN 1.244 nan 8.150 nan 0.000 0.405 212 V N 0.687 120.894 119.914 0.489 0.000 3.178 212 V HA 0.714 4.834 4.120 0.000 0.000 0.302 212 V C -1.644 174.641 176.094 0.318 0.000 1.262 212 V CA -0.394 62.123 62.300 0.362 0.000 1.030 212 V CB 2.429 34.456 31.823 0.339 0.000 1.074 212 V HN 1.168 nan 8.190 nan 0.000 0.438 213 V N 3.837 123.883 119.914 0.220 0.000 2.482 213 V HA 0.602 4.722 4.120 0.000 0.000 0.295 213 V C 0.213 176.423 176.094 0.192 0.000 1.026 213 V CA -0.010 62.400 62.300 0.182 0.000 0.856 213 V CB 1.746 33.591 31.823 0.036 0.000 1.001 213 V HN 1.092 nan 8.190 nan 0.000 0.424 214 T N -0.491 114.220 114.554 0.260 0.000 2.884 214 T HA 0.306 4.657 4.350 0.000 0.000 0.277 214 T C 0.777 175.653 174.700 0.294 0.000 0.976 214 T CA -0.514 61.724 62.100 0.231 0.000 0.956 214 T CB 1.221 70.224 68.868 0.224 0.000 1.113 214 T HN 0.478 nan 8.240 nan 0.000 0.554 215 D N 0.528 121.048 120.400 0.199 0.000 2.133 215 D HA -0.110 4.530 4.640 0.000 0.000 0.195 215 D C 1.342 177.684 176.300 0.069 0.000 0.997 215 D CA 1.417 55.490 54.000 0.122 0.000 0.840 215 D CB -0.137 40.695 40.800 0.053 0.000 0.947 215 D HN 0.602 nan 8.370 nan 0.000 0.452 216 D N -0.340 120.136 120.400 0.127 0.000 2.355 216 D HA 0.256 4.897 4.640 0.000 0.000 0.206 216 D C 0.526 176.906 176.300 0.134 0.000 1.010 216 D CA 0.360 54.411 54.000 0.086 0.000 0.875 216 D CB 0.752 41.593 40.800 0.068 0.000 0.966 216 D HN 0.096 nan 8.370 nan 0.000 0.512 217 A N 0.342 123.292 122.820 0.217 0.000 2.547 217 A HA 0.630 4.950 4.320 0.000 0.000 0.297 217 A C -0.975 176.703 177.584 0.156 0.000 1.056 217 A CA -0.775 51.324 52.037 0.104 0.000 0.688 217 A CB 1.442 20.346 19.000 -0.160 0.000 1.282 217 A HN -0.112 nan 8.150 nan 0.000 0.400 218 R N 1.169 121.721 120.500 0.087 0.000 2.198 218 R HA 0.421 4.761 4.340 0.000 0.000 0.339 218 R C -1.624 174.741 176.300 0.108 0.000 1.020 218 R CA -0.087 56.096 56.100 0.138 0.000 0.864 218 R CB 0.638 31.009 30.300 0.119 0.000 1.105 218 R HN 0.632 nan 8.270 nan 0.000 0.463 219 Y N 1.844 122.255 120.300 0.185 0.000 2.383 219 Y HA 0.188 4.738 4.550 0.000 0.000 0.344 219 Y C 0.302 176.393 175.900 0.318 0.000 0.986 219 Y CA -0.646 57.584 58.100 0.218 0.000 1.175 219 Y CB 0.879 39.442 38.460 0.172 0.000 1.152 219 Y HN 0.461 nan 8.280 nan 0.000 0.511 220 N N 3.542 122.463 118.700 0.368 0.000 2.442 220 N HA 0.333 5.073 4.740 0.000 0.000 0.274 220 N C -2.003 173.668 175.510 0.269 0.000 1.002 220 N CA -0.612 52.618 53.050 0.301 0.000 0.910 220 N CB 0.932 39.572 38.487 0.255 0.000 1.244 220 N HN 0.561 nan 8.380 nan 0.000 0.492 221 L N 3.046 124.412 121.223 0.237 0.000 2.272 221 L HA 0.627 4.967 4.340 0.000 0.000 0.289 221 L C -0.528 176.409 176.870 0.111 0.000 1.032 221 L CA -0.497 54.459 54.840 0.193 0.000 0.810 221 L CB 0.638 42.800 42.059 0.171 0.000 1.205 221 L HN 0.514 nan 8.230 nan 0.000 0.422 222 R N 4.308 124.874 120.500 0.110 0.000 2.388 222 R HA 0.703 5.043 4.340 0.000 0.000 0.314 222 R C 0.502 176.841 176.300 0.064 0.000 0.959 222 R CA 0.375 56.513 56.100 0.063 0.000 0.851 222 R CB 0.938 31.266 30.300 0.047 0.000 1.168 222 R HN 0.956 nan 8.270 nan 0.000 0.472 223 G N 4.819 113.648 108.800 0.048 0.000 2.629 223 G HA2 -0.471 3.489 3.960 0.000 0.000 0.313 223 G HA3 -0.471 3.489 3.960 0.000 0.000 0.313 223 G C 0.547 175.518 174.900 0.118 0.000 1.217 223 G CA 0.653 45.786 45.100 0.055 0.000 0.994 223 G HN 0.754 nan 8.290 nan 0.000 0.549 224 R N 1.079 121.655 120.500 0.127 0.000 2.313 224 R HA 0.187 4.527 4.340 0.000 0.000 0.199 224 R C 0.247 176.677 176.300 0.217 0.000 0.958 224 R CA 0.822 57.050 56.100 0.213 0.000 1.047 224 R CB -0.161 30.234 30.300 0.158 0.000 0.955 224 R HN 0.393 nan 8.270 nan 0.000 0.481 225 N N 1.811 120.597 118.700 0.144 0.000 2.457 225 N HA 0.140 4.880 4.740 0.000 0.000 0.250 225 N C -1.425 174.164 175.510 0.132 0.000 0.982 225 N CA -0.543 52.562 53.050 0.092 0.000 0.941 225 N CB 2.059 40.587 38.487 0.068 0.000 1.120 225 N HN 0.047 nan 8.380 nan 0.000 0.505 226 L N 2.161 123.436 121.223 0.087 0.000 2.307 226 L HA 0.678 5.018 4.340 0.000 0.000 0.282 226 L C -0.527 176.360 176.870 0.028 0.000 1.051 226 L CA -0.687 54.237 54.840 0.141 0.000 0.804 226 L CB 1.128 43.308 42.059 0.202 0.000 1.197 226 L HN 0.572 nan 8.230 nan 0.000 0.431 227 A N 5.045 127.868 122.820 0.006 0.000 2.330 227 A HA 0.754 5.074 4.320 0.000 0.000 0.313 227 A C -1.401 175.944 177.584 -0.399 0.000 1.124 227 A CA -0.539 51.336 52.037 -0.270 0.000 0.774 227 A CB 1.396 20.294 19.000 -0.170 0.000 1.198 227 A HN 0.516 nan 8.150 nan 0.000 0.465 228 V N 4.543 124.095 119.914 -0.603 0.000 2.350 228 V HA 0.338 4.458 4.120 0.000 0.000 0.285 228 V C -0.697 175.040 176.094 -0.595 0.000 1.014 228 V CA -0.569 61.381 62.300 -0.584 0.000 0.831 228 V CB 1.013 32.538 31.823 -0.497 0.000 1.000 228 V HN 0.862 nan 8.190 nan 0.000 0.433 229 H N 5.374 124.296 119.070 -0.247 0.000 2.641 229 H HA 0.534 5.090 4.556 0.000 0.000 0.295 229 H C -0.099 175.165 175.328 -0.106 0.000 1.070 229 H CA -0.319 55.646 56.048 -0.138 0.000 1.257 229 H CB 1.202 30.927 29.762 -0.060 0.000 1.393 229 H HN 0.528 nan 8.280 nan 0.000 0.464 230 R N 1.098 121.592 120.500 -0.010 0.000 2.787 230 R HA 0.283 4.623 4.340 0.000 0.000 0.271 230 R C 0.130 176.444 176.300 0.024 0.000 0.993 230 R CA -0.896 55.204 56.100 -0.001 0.000 0.993 230 R CB 1.720 31.993 30.300 -0.045 0.000 1.155 230 R HN 0.575 nan 8.270 nan 0.000 0.486 231 S N 0.029 115.743 115.700 0.023 0.000 2.552 231 S HA 0.256 4.726 4.470 0.000 0.000 0.289 231 S C 1.183 175.785 174.600 0.002 0.000 1.304 231 S CA 0.287 58.496 58.200 0.014 0.000 1.063 231 S CB 0.983 64.184 63.200 0.002 0.000 0.848 231 S HN 0.951 nan 8.310 nan 0.000 0.499 232 G N 2.131 110.933 108.800 0.002 0.000 2.812 232 G HA2 0.087 4.047 3.960 0.000 0.000 0.219 232 G HA3 0.087 4.047 3.960 0.000 0.000 0.219 232 G C 0.104 175.003 174.900 -0.002 0.000 1.275 232 G CA -0.072 45.026 45.100 -0.003 0.000 0.769 232 G HN 2.083 nan 8.290 nan 0.000 0.527 233 A N -0.720 122.095 122.820 -0.008 0.000 2.549 233 A HA 0.782 5.102 4.320 0.000 0.000 0.297 233 A C -0.456 177.097 177.584 -0.052 0.000 1.061 233 A CA 0.733 52.758 52.037 -0.020 0.000 0.690 233 A CB 1.489 20.472 19.000 -0.029 0.000 1.287 233 A HN 0.935 nan 8.150 nan 0.000 0.402 234 T N 2.359 116.869 114.554 -0.073 0.000 2.749 234 T HA 0.452 4.803 4.350 0.000 0.000 0.287 234 T C -0.387 174.135 174.700 -0.296 0.000 0.970 234 T CA -0.160 61.798 62.100 -0.238 0.000 0.980 234 T CB 0.728 69.441 68.868 -0.257 0.000 0.924 234 T HN 0.632 nan 8.240 nan 0.000 0.456 235 E N 2.692 122.679 120.200 -0.355 0.000 2.227 235 E HA 0.241 4.591 4.350 0.000 0.000 0.282 235 E C -0.398 175.938 176.600 -0.439 0.000 1.015 235 E CA -0.741 55.490 56.400 -0.282 0.000 0.823 235 E CB 0.855 30.442 29.700 -0.189 0.000 1.081 235 E HN 0.552 nan 8.360 nan 0.000 0.396 236 H N 2.993 121.983 119.070 -0.133 0.000 2.595 236 H HA 0.316 4.872 4.556 0.000 0.000 0.313 236 H C -0.368 174.874 175.328 -0.144 0.000 1.023 236 H CA -0.457 55.514 56.048 -0.129 0.000 1.218 236 H CB 0.603 30.306 29.762 -0.097 0.000 1.403 236 H HN 0.373 nan 8.280 nan 0.000 0.477 237 I N 3.273 123.780 120.570 -0.105 0.000 2.331 237 I HA 0.244 4.414 4.170 0.000 0.000 0.292 237 I C 0.666 176.592 176.117 -0.319 0.000 0.998 237 I CA -0.411 60.737 61.300 -0.254 0.000 1.267 237 I CB 1.362 39.130 38.000 -0.387 0.000 1.386 237 I HN 0.260 nan 8.210 nan 0.000 0.476 238 R N 6.994 127.326 120.500 -0.281 0.000 2.265 238 R HA 0.444 4.784 4.340 0.000 0.000 0.328 238 R C -1.344 174.837 176.300 -0.198 0.000 0.969 238 R CA -0.500 55.487 56.100 -0.188 0.000 0.832 238 R CB 0.795 31.051 30.300 -0.074 0.000 1.139 238 R HN 0.398 nan 8.270 nan 0.000 0.457 239 F N 2.735 122.710 119.950 0.041 0.000 2.399 239 F HA 0.082 4.609 4.527 0.000 0.000 0.342 239 F C 1.386 177.202 175.800 0.026 0.000 1.106 239 F CA -0.435 57.588 58.000 0.037 0.000 1.196 239 F CB 1.261 40.290 39.000 0.047 0.000 1.163 239 F HN 0.587 nan 8.300 nan 0.000 0.547 240 D N 0.344 120.884 120.400 0.233 0.000 2.123 240 D HA -0.052 4.588 4.640 0.000 0.000 0.200 240 D C 0.618 176.980 176.300 0.103 0.000 0.976 240 D CA 1.231 55.306 54.000 0.125 0.000 0.831 240 D CB 0.199 41.060 40.800 0.101 0.000 0.974 240 D HN 0.440 nan 8.370 nan 0.000 0.469 241 S N -1.951 113.813 115.700 0.106 0.000 2.685 241 S HA 0.678 5.148 4.470 0.000 0.000 0.282 241 S C 0.803 175.421 174.600 0.030 0.000 1.159 241 S CA -0.239 57.995 58.200 0.056 0.000 0.833 241 S CB 1.613 64.833 63.200 0.033 0.000 1.151 241 S HN -0.031 nan 8.310 nan 0.000 0.485 242 A N 0.736 123.562 122.820 0.009 0.000 2.019 242 A HA 0.247 4.567 4.320 0.000 0.000 0.219 242 A C 2.273 179.828 177.584 -0.048 0.000 1.164 242 A CA 1.903 53.930 52.037 -0.016 0.000 0.644 242 A CB -1.613 17.380 19.000 -0.011 0.000 0.805 242 A HN 1.490 nan 8.150 nan 0.000 0.449 243 A N -0.824 121.972 122.820 -0.040 0.000 1.908 243 A HA -0.217 4.103 4.320 0.000 0.000 0.218 243 A C 2.103 179.622 177.584 -0.108 0.000 1.181 243 A CA 2.003 54.007 52.037 -0.055 0.000 0.627 243 A CB -0.447 18.535 19.000 -0.031 0.000 0.818 243 A HN 0.534 nan 8.150 nan 0.000 0.445 244 Q N -0.701 119.014 119.800 -0.142 0.000 2.083 244 Q HA -0.012 4.328 4.340 0.000 0.000 0.198 244 Q C 2.101 177.722 176.000 -0.632 0.000 0.969 244 Q CA 1.370 56.988 55.803 -0.309 0.000 0.838 244 Q CB -0.497 28.120 28.738 -0.202 0.000 0.900 244 Q HN 0.412 nan 8.270 nan 0.000 0.436 245 V N 0.423 120.032 119.914 -0.507 0.000 2.282 245 V HA -0.281 3.839 4.120 0.000 0.000 0.249 245 V C 1.973 177.933 176.094 -0.224 0.000 1.057 245 V CA 1.588 63.656 62.300 -0.387 0.000 1.032 245 V CB -0.506 31.251 31.823 -0.110 0.000 0.645 245 V HN 0.288 nan 8.190 nan 0.000 0.447 246 L N 0.129 121.262 121.223 -0.149 0.000 2.083 246 L HA -0.178 4.162 4.340 0.000 0.000 0.209 246 L C 2.167 178.988 176.870 -0.081 0.000 1.083 246 L CA 2.286 57.075 54.840 -0.085 0.000 0.752 246 L CB -0.783 41.239 42.059 -0.061 0.000 0.899 246 L HN 0.465 nan 8.230 nan 0.000 0.433 247 D N -0.960 119.364 120.400 -0.126 0.000 2.117 247 D HA -0.182 4.458 4.640 0.000 0.000 0.197 247 D C 2.199 178.451 176.300 -0.081 0.000 0.987 247 D CA 1.214 55.155 54.000 -0.099 0.000 0.829 247 D CB 0.105 40.837 40.800 -0.113 0.000 0.961 247 D HN 0.276 nan 8.370 nan 0.000 0.460 248 A N 0.169 122.904 122.820 -0.142 0.000 1.877 248 A HA -0.116 4.204 4.320 0.000 0.000 0.216 248 A C 2.379 180.077 177.584 0.190 0.000 1.186 248 A CA 1.243 53.275 52.037 -0.007 0.000 0.620 248 A CB -0.881 18.107 19.000 -0.021 0.000 0.822 248 A HN 0.386 nan 8.150 nan 0.000 0.443 249 I N -0.493 120.170 120.570 0.155 0.000 2.264 249 I HA -0.239 3.931 4.170 0.000 0.000 0.248 249 I C 2.255 178.459 176.117 0.146 0.000 1.111 249 I CA 1.234 62.644 61.300 0.184 0.000 1.382 249 I CB -0.169 37.854 38.000 0.039 0.000 1.060 249 I HN 0.177 nan 8.210 nan 0.000 0.418 250 V N 0.613 120.564 119.914 0.062 0.000 2.446 250 V HA -0.164 3.956 4.120 0.000 0.000 0.244 250 V C 1.732 177.838 176.094 0.020 0.000 1.039 250 V CA 2.064 64.383 62.300 0.031 0.000 1.045 250 V CB -0.692 31.132 31.823 0.002 0.000 0.681 250 V HN 0.448 nan 8.190 nan 0.000 0.459 251 N N -0.429 118.271 118.700 0.001 0.000 2.333 251 N HA 0.016 4.756 4.740 0.000 0.000 0.183 251 N C 2.029 177.492 175.510 -0.079 0.000 1.030 251 N CA 0.486 53.517 53.050 -0.032 0.000 0.867 251 N CB -0.045 38.421 38.487 -0.035 0.000 1.027 251 N HN 0.263 nan 8.380 nan 0.000 0.435 252 R N 0.175 120.598 120.500 -0.128 0.000 2.062 252 R HA 0.033 4.373 4.340 0.000 0.000 0.229 252 R C 1.152 177.194 176.300 -0.430 0.000 1.128 252 R CA 1.119 57.006 56.100 -0.355 0.000 0.960 252 R CB -0.269 29.710 30.300 -0.534 0.000 0.855 252 R HN 0.268 nan 8.270 nan 0.000 0.432 253 F N -0.548 119.359 119.950 -0.071 0.000 2.746 253 F HA 0.243 4.770 4.527 0.000 0.000 0.297 253 F C 1.346 177.124 175.800 -0.037 0.000 1.113 253 F CA 0.379 58.349 58.000 -0.050 0.000 1.367 253 F CB 0.605 39.605 39.000 0.000 0.000 1.111 253 F HN 0.210 nan 8.300 nan 0.000 0.590 254 G N 1.972 110.831 108.800 0.099 0.000 2.221 254 G HA2 -0.313 3.647 3.960 0.000 0.000 0.265 254 G HA3 -0.313 3.647 3.960 0.000 0.000 0.265 254 G C 0.032 174.960 174.900 0.047 0.000 1.041 254 G CA -0.170 44.956 45.100 0.043 0.000 0.807 254 G HN 0.330 nan 8.290 nan 0.000 0.502 255 I N 0.533 121.142 120.570 0.064 0.000 2.342 255 I HA 0.214 4.384 4.170 0.000 0.000 0.291 255 I C 0.178 176.301 176.117 0.009 0.000 1.010 255 I CA -0.632 60.686 61.300 0.031 0.000 1.308 255 I CB 1.242 39.258 38.000 0.028 0.000 1.400 255 I HN 0.082 nan 8.210 nan 0.000 0.488 256 D N 6.812 127.209 120.400 -0.005 0.000 2.359 256 D HA 0.126 4.766 4.640 0.000 0.000 0.250 256 D C 0.817 177.107 176.300 -0.017 0.000 1.264 256 D CA 0.049 54.042 54.000 -0.011 0.000 0.911 256 D CB 0.718 41.510 40.800 -0.014 0.000 1.056 256 D HN 0.428 nan 8.370 nan 0.000 0.499 257 L N 3.147 124.361 121.223 -0.016 0.000 2.675 257 L HA 0.120 4.460 4.340 0.000 0.000 0.238 257 L C 2.160 179.017 176.870 -0.021 0.000 1.155 257 L CA 0.232 55.060 54.840 -0.021 0.000 0.881 257 L CB -0.081 41.966 42.059 -0.020 0.000 1.008 257 L HN 0.554 nan 8.230 nan 0.000 0.443 258 G N 0.624 109.413 108.800 -0.018 0.000 2.403 258 G HA2 -0.205 3.755 3.960 0.000 0.000 0.216 258 G HA3 -0.205 3.755 3.960 0.000 0.000 0.216 258 G C 0.685 175.575 174.900 -0.017 0.000 1.154 258 G CA 0.579 45.670 45.100 -0.016 0.000 0.784 258 G HN 0.542 nan 8.290 nan 0.000 0.538 259 D N -0.155 120.233 120.400 -0.019 0.000 2.358 259 D HA 0.177 4.817 4.640 0.000 0.000 0.224 259 D C 1.362 177.648 176.300 -0.025 0.000 1.123 259 D CA -0.093 53.895 54.000 -0.020 0.000 0.833 259 D CB 0.319 41.108 40.800 -0.018 0.000 0.946 259 D HN 0.282 nan 8.370 nan 0.000 0.505 260 L N 0.377 121.584 121.223 -0.027 0.000 2.769 260 L HA 0.384 4.724 4.340 0.000 0.000 0.240 260 L C 0.736 177.592 176.870 -0.024 0.000 1.163 260 L CA -0.531 54.291 54.840 -0.030 0.000 0.962 260 L CB 0.155 42.192 42.059 -0.035 0.000 1.258 260 L HN 0.079 nan 8.230 nan 0.000 0.513 261 A N -0.286 122.522 122.820 -0.020 0.000 2.445 261 A HA 0.482 4.802 4.320 0.000 0.000 0.242 261 A C 1.300 178.874 177.584 -0.016 0.000 1.075 261 A CA 0.890 52.916 52.037 -0.017 0.000 0.777 261 A CB 0.183 19.174 19.000 -0.015 0.000 1.013 261 A HN 0.530 nan 8.150 nan 0.000 0.493 262 G N 1.654 110.444 108.800 -0.015 0.000 3.922 262 G HA2 -0.237 3.723 3.960 0.000 0.000 0.208 262 G HA3 -0.237 3.723 3.960 0.000 0.000 0.208 262 G C 0.457 175.348 174.900 -0.015 0.000 1.491 262 G CA 0.115 45.207 45.100 -0.014 0.000 1.017 262 G HN 0.981 nan 8.290 nan 0.000 0.603 263 R N 1.942 122.431 120.500 -0.018 0.000 2.537 263 R HA 0.292 4.632 4.340 0.000 0.000 0.281 263 R C -0.420 175.868 176.300 -0.021 0.000 0.988 263 R CA 0.495 56.582 56.100 -0.021 0.000 1.077 263 R CB 0.354 30.638 30.300 -0.025 0.000 0.932 263 R HN 0.286 nan 8.270 nan 0.000 0.409 264 D N 3.734 124.123 120.400 -0.019 0.000 2.517 264 D HA 0.032 4.672 4.640 0.000 0.000 0.220 264 D C 0.849 177.136 176.300 -0.021 0.000 1.158 264 D CA -0.040 53.949 54.000 -0.018 0.000 0.992 264 D CB 0.708 41.499 40.800 -0.016 0.000 1.058 264 D HN 0.256 nan 8.370 nan 0.000 0.516 265 V N 3.233 123.133 119.914 -0.023 0.000 2.287 265 V HA -0.283 3.837 4.120 0.000 0.000 0.248 265 V C 2.589 178.669 176.094 -0.024 0.000 1.053 265 V CA 1.689 63.973 62.300 -0.026 0.000 1.027 265 V CB -0.528 31.278 31.823 -0.029 0.000 0.646 265 V HN 0.541 nan 8.190 nan 0.000 0.447 266 Q N -0.314 119.472 119.800 -0.023 0.000 2.061 266 Q HA -0.225 4.115 4.340 0.000 0.000 0.204 266 Q C 2.290 178.280 176.000 -0.017 0.000 0.984 266 Q CA 2.042 57.832 55.803 -0.022 0.000 0.846 266 Q CB -0.316 28.410 28.738 -0.021 0.000 0.902 266 Q HN 0.657 nan 8.270 nan 0.000 0.421 267 A N 0.506 123.316 122.820 -0.016 0.000 1.933 267 A HA -0.208 4.112 4.320 0.000 0.000 0.218 267 A C 2.010 179.586 177.584 -0.014 0.000 1.175 267 A CA 1.597 53.627 52.037 -0.013 0.000 0.628 267 A CB -0.502 18.491 19.000 -0.012 0.000 0.814 267 A HN 0.266 nan 8.150 nan 0.000 0.444 268 R N -0.165 120.325 120.500 -0.017 0.000 2.073 268 R HA -0.061 4.279 4.340 0.000 0.000 0.234 268 R C 1.842 178.132 176.300 -0.017 0.000 1.134 268 R CA 1.986 58.075 56.100 -0.019 0.000 0.952 268 R CB -1.130 29.155 30.300 -0.024 0.000 0.850 268 R HN 0.230 nan 8.270 nan 0.000 0.433 269 V N 0.932 120.835 119.914 -0.017 0.000 2.392 269 V HA -0.231 3.889 4.120 0.000 0.000 0.249 269 V C 2.306 178.397 176.094 -0.006 0.000 1.059 269 V CA 1.912 64.204 62.300 -0.013 0.000 1.051 269 V CB -0.894 30.919 31.823 -0.018 0.000 0.658 269 V HN 0.552 nan 8.190 nan 0.000 0.455 270 A N -0.283 122.533 122.820 -0.007 0.000 1.940 270 A HA -0.265 4.055 4.320 0.000 0.000 0.219 270 A C 2.107 179.691 177.584 -0.000 0.000 1.176 270 A CA 1.946 53.983 52.037 -0.001 0.000 0.631 270 A CB -0.453 18.546 19.000 -0.003 0.000 0.814 270 A HN 0.661 nan 8.150 nan 0.000 0.446 271 E N -0.460 119.736 120.200 -0.006 0.000 2.268 271 E HA -0.059 4.291 4.350 0.000 0.000 0.195 271 E C 1.284 177.879 176.600 -0.008 0.000 0.995 271 E CA 1.217 57.612 56.400 -0.007 0.000 0.836 271 E CB -0.097 29.596 29.700 -0.012 0.000 0.763 271 E HN 0.657 nan 8.360 nan 0.000 0.491 272 V N -2.103 117.807 119.914 -0.007 0.000 3.176 272 V HA 0.186 4.306 4.120 0.000 0.000 0.332 272 V C 1.422 177.515 176.094 -0.001 0.000 1.414 272 V CA -0.124 62.169 62.300 -0.010 0.000 1.133 272 V CB -0.432 31.379 31.823 -0.020 0.000 1.088 272 V HN 0.130 nan 8.190 nan 0.000 0.473 273 L N 0.290 121.519 121.223 0.011 0.000 2.081 273 L HA -0.051 4.289 4.340 0.000 0.000 0.212 273 L C 1.151 178.036 176.870 0.024 0.000 1.080 273 L CA 1.704 56.560 54.840 0.028 0.000 0.754 273 L CB -0.306 41.774 42.059 0.036 0.000 0.893 273 L HN 0.515 nan 8.230 nan 0.000 0.433 274 D N 0.000 120.406 120.400 0.011 0.000 6.856 274 D HA 0.000 4.640 4.640 0.000 0.000 0.175 274 D CA 0.000 54.003 54.000 0.005 0.000 0.868 274 D CB 0.000 40.802 40.800 0.004 0.000 0.688 274 D HN 0.000 nan 8.370 nan 0.000 0.683