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 2ztl_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLKGKVAVVT GSTSGIGLGI ATALAAQGAD IVLNGFGDAA EIEKVRAGLA DATA SEQUENCE AQHGVKVLYD GADLSKGEAV RGLVDNAVRQ MGRIDILVNN AGIQHTALIE DATA SEQUENCE DFPTEKWDAI LALNLSAVFH GTAAALPHMK KQGFGRIINI ASAHGLVASA DATA SEQUENCE NKSAYVAAKH GVVGFTKVTA LETAGQGITA NAICPGWVRT PLVEKQISAL DATA SEQUENCE AEKNGVDQET AARELLSEKQ PSLQFVTPEQ LGGTAVFLAS DAAAQITGTT DATA SEQUENCE VSVDGGWTAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.283 176.300 -0.028 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 L N 0.616 121.819 121.223 -0.033 0.000 3.288 2 L HA 0.319 4.654 4.340 -0.009 0.000 0.293 2 L C -0.051 176.785 176.870 -0.056 0.000 1.294 2 L CA -0.215 54.595 54.840 -0.050 0.000 1.006 2 L CB 0.380 42.420 42.059 -0.031 0.000 1.407 2 L HN 0.500 nan 8.230 nan 0.000 0.592 3 K N 0.603 120.973 120.400 -0.050 0.000 2.382 3 K HA 0.342 4.657 4.320 -0.009 0.000 0.275 3 K C 1.251 177.816 176.600 -0.059 0.000 1.009 3 K CA 0.759 57.021 56.287 -0.042 0.000 0.970 3 K CB 0.746 33.228 32.500 -0.031 0.000 0.934 3 K HN 0.293 nan 8.250 nan 0.000 0.479 4 G N 2.038 110.809 108.800 -0.048 0.000 2.234 4 G HA2 -0.306 3.649 3.960 -0.009 0.000 0.260 4 G HA3 -0.306 3.649 3.960 -0.009 0.000 0.260 4 G C -0.036 174.823 174.900 -0.068 0.000 0.987 4 G CA 0.184 45.251 45.100 -0.056 0.000 0.625 4 G HN 0.534 nan 8.290 nan 0.000 0.532 5 K N -0.201 120.154 120.400 -0.074 0.000 2.087 5 K HA 0.669 4.983 4.320 -0.009 0.000 0.255 5 K C -0.216 176.365 176.600 -0.032 0.000 0.988 5 K CA -0.624 55.621 56.287 -0.070 0.000 0.915 5 K CB 2.241 34.688 32.500 -0.089 0.000 1.043 5 K HN 0.040 nan 8.250 nan 0.000 0.457 6 V N 1.308 121.215 119.914 -0.012 0.000 2.540 6 V HA 0.536 4.651 4.120 -0.009 0.000 0.302 6 V C -0.783 175.316 176.094 0.008 0.000 1.035 6 V CA -0.867 61.429 62.300 -0.008 0.000 0.873 6 V CB 1.512 33.324 31.823 -0.017 0.000 0.992 6 V HN 0.887 nan 8.190 nan 0.000 0.428 7 A N 4.455 127.277 122.820 0.002 0.000 2.331 7 A HA 0.853 5.168 4.320 -0.009 0.000 0.320 7 A C -0.879 176.702 177.584 -0.005 0.000 1.138 7 A CA -0.549 51.492 52.037 0.007 0.000 0.790 7 A CB 1.614 20.618 19.000 0.007 0.000 1.206 7 A HN 0.642 nan 8.150 nan 0.000 0.470 8 V N 2.993 122.901 119.914 -0.009 0.000 2.394 8 V HA 0.433 4.548 4.120 -0.009 0.000 0.282 8 V C -0.384 175.701 176.094 -0.015 0.000 1.031 8 V CA -0.381 61.907 62.300 -0.019 0.000 0.881 8 V CB 1.410 33.215 31.823 -0.032 0.000 0.982 8 V HN 0.617 nan 8.190 nan 0.000 0.451 9 V N 4.344 124.249 119.914 -0.015 0.000 2.376 9 V HA 0.370 4.485 4.120 -0.009 0.000 0.287 9 V C 0.481 176.561 176.094 -0.023 0.000 1.015 9 V CA -0.579 61.714 62.300 -0.012 0.000 0.834 9 V CB 1.860 33.682 31.823 -0.001 0.000 1.001 9 V HN 1.007 nan 8.190 nan 0.000 0.428 10 T N 1.047 115.581 114.554 -0.032 0.000 2.913 10 T HA 0.487 4.832 4.350 -0.009 0.000 0.297 10 T C 1.097 175.770 174.700 -0.045 0.000 1.029 10 T CA 0.457 62.525 62.100 -0.054 0.000 1.104 10 T CB 1.258 70.090 68.868 -0.060 0.000 0.964 10 T HN 1.976 nan 8.240 nan 0.000 0.532 11 G N 1.848 110.605 108.800 -0.072 0.000 2.323 11 G HA2 -0.251 3.704 3.960 -0.009 0.000 0.292 11 G HA3 -0.251 3.704 3.960 -0.009 0.000 0.292 11 G C 0.474 175.368 174.900 -0.011 0.000 1.040 11 G CA 0.318 45.386 45.100 -0.053 0.000 0.942 11 G HN 1.671 nan 8.290 nan 0.000 0.506 12 S N -1.467 114.234 115.700 0.002 0.000 2.582 12 S HA 0.241 4.706 4.470 -0.009 0.000 0.234 12 S C 1.800 176.421 174.600 0.034 0.000 0.961 12 S CA 0.869 59.082 58.200 0.021 0.000 0.953 12 S CB 0.385 63.599 63.200 0.024 0.000 0.800 12 S HN 1.072 nan 8.310 nan 0.000 0.471 13 T N -0.606 113.969 114.554 0.036 0.000 3.088 13 T HA 0.253 4.598 4.350 -0.009 0.000 0.259 13 T C 0.820 175.534 174.700 0.022 0.000 1.122 13 T CA 0.534 62.652 62.100 0.030 0.000 1.095 13 T CB -0.387 68.504 68.868 0.038 0.000 0.930 13 T HN 0.654 nan 8.240 nan 0.000 0.508 14 S N -1.532 114.184 115.700 0.027 0.000 2.661 14 S HA 0.653 5.118 4.470 -0.009 0.000 0.268 14 S C 0.529 175.147 174.600 0.030 0.000 1.162 14 S CA -0.376 57.840 58.200 0.027 0.000 0.817 14 S CB 1.021 64.239 63.200 0.030 0.000 1.141 14 S HN 1.291 nan 8.310 nan 0.000 0.477 15 G N 1.123 109.941 108.800 0.029 0.000 2.582 15 G HA2 -0.275 3.679 3.960 -0.009 0.000 0.288 15 G HA3 -0.275 3.679 3.960 -0.009 0.000 0.288 15 G C 0.702 175.624 174.900 0.038 0.000 1.247 15 G CA 0.432 45.553 45.100 0.035 0.000 0.972 15 G HN 1.287 nan 8.290 nan 0.000 0.557 16 I N 1.556 122.154 120.570 0.047 0.000 2.163 16 I HA -0.096 4.068 4.170 -0.009 0.000 0.243 16 I C 3.110 179.248 176.117 0.035 0.000 1.085 16 I CA 2.031 63.359 61.300 0.047 0.000 1.347 16 I CB -0.745 37.289 38.000 0.057 0.000 1.044 16 I HN 0.652 nan 8.210 nan 0.000 0.408 17 G N 0.815 109.633 108.800 0.031 0.000 2.422 17 G HA2 -0.253 3.701 3.960 -0.009 0.000 0.218 17 G HA3 -0.253 3.701 3.960 -0.009 0.000 0.218 17 G C 1.628 176.541 174.900 0.022 0.000 1.146 17 G CA 0.519 45.633 45.100 0.022 0.000 0.769 17 G HN 0.253 nan 8.290 nan 0.000 0.547 18 L N 1.627 122.865 121.223 0.025 0.000 2.093 18 L HA 0.196 4.531 4.340 -0.009 0.000 0.208 18 L C 2.732 179.617 176.870 0.026 0.000 1.085 18 L CA 2.149 57.005 54.840 0.026 0.000 0.755 18 L CB -1.004 41.070 42.059 0.026 0.000 0.904 18 L HN 0.148 nan 8.230 nan 0.000 0.435 19 G N -0.298 108.518 108.800 0.027 0.000 2.422 19 G HA2 -0.230 3.724 3.960 -0.009 0.000 0.218 19 G HA3 -0.230 3.724 3.960 -0.009 0.000 0.218 19 G C 1.628 176.541 174.900 0.021 0.000 1.146 19 G CA 1.159 46.276 45.100 0.028 0.000 0.769 19 G HN 0.475 nan 8.290 nan 0.000 0.547 20 I N 1.200 121.782 120.570 0.020 0.000 2.233 20 I HA -0.088 4.077 4.170 -0.009 0.000 0.243 20 I C 3.284 179.403 176.117 0.002 0.000 1.093 20 I CA 0.843 62.152 61.300 0.014 0.000 1.380 20 I CB -0.231 37.779 38.000 0.016 0.000 1.067 20 I HN 0.224 nan 8.210 nan 0.000 0.413 21 A N 0.436 123.258 122.820 0.005 0.000 1.940 21 A HA -0.223 4.092 4.320 -0.009 0.000 0.219 21 A C 2.376 179.947 177.584 -0.022 0.000 1.176 21 A CA 2.560 54.596 52.037 -0.001 0.000 0.631 21 A CB -1.091 17.917 19.000 0.014 0.000 0.814 21 A HN 0.395 nan 8.150 nan 0.000 0.446 22 T N 0.037 114.584 114.554 -0.012 0.000 2.737 22 T HA 0.042 4.387 4.350 -0.009 0.000 0.265 22 T C 2.271 176.906 174.700 -0.109 0.000 1.038 22 T CA 1.513 63.597 62.100 -0.028 0.000 1.144 22 T CB -0.450 68.437 68.868 0.032 0.000 0.866 22 T HN 0.602 nan 8.240 nan 0.000 0.434 23 A N 1.241 124.027 122.820 -0.057 0.000 1.902 23 A HA 0.005 4.320 4.320 -0.009 0.000 0.217 23 A C 2.295 179.826 177.584 -0.088 0.000 1.181 23 A CA 1.233 53.234 52.037 -0.060 0.000 0.623 23 A CB -0.859 18.136 19.000 -0.010 0.000 0.818 23 A HN 0.473 nan 8.150 nan 0.000 0.443 24 L N -0.857 120.325 121.223 -0.069 0.000 2.056 24 L HA -0.170 4.165 4.340 -0.009 0.000 0.207 24 L C 3.090 179.893 176.870 -0.111 0.000 1.078 24 L CA 0.994 55.797 54.840 -0.063 0.000 0.749 24 L CB -0.587 41.454 42.059 -0.030 0.000 0.901 24 L HN 0.426 nan 8.230 nan 0.000 0.433 25 A N 0.223 122.943 122.820 -0.168 0.000 1.940 25 A HA -0.181 4.134 4.320 -0.009 0.000 0.219 25 A C 2.491 179.811 177.584 -0.440 0.000 1.176 25 A CA 1.719 53.611 52.037 -0.242 0.000 0.631 25 A CB -0.688 18.182 19.000 -0.217 0.000 0.814 25 A HN 0.401 nan 8.150 nan 0.000 0.446 26 A N -1.522 120.931 122.820 -0.611 0.000 2.121 26 A HA -0.094 4.220 4.320 -0.009 0.000 0.218 26 A C 1.864 179.370 177.584 -0.130 0.000 1.154 26 A CA 1.383 53.142 52.037 -0.463 0.000 0.679 26 A CB -0.229 18.611 19.000 -0.266 0.000 0.795 26 A HN 0.459 nan 8.150 nan 0.000 0.458 27 Q N -1.537 118.199 119.800 -0.107 0.000 2.360 27 Q HA 0.205 4.540 4.340 -0.009 0.000 0.202 27 Q C 1.139 177.118 176.000 -0.035 0.000 0.915 27 Q CA 0.727 56.503 55.803 -0.044 0.000 0.943 27 Q CB 0.331 29.051 28.738 -0.030 0.000 1.064 27 Q HN 0.948 nan 8.270 nan 0.000 0.511 28 G N 0.340 109.114 108.800 -0.043 0.000 2.159 28 G HA2 -0.243 3.712 3.960 -0.009 0.000 0.227 28 G HA3 -0.243 3.712 3.960 -0.009 0.000 0.227 28 G C 0.302 175.189 174.900 -0.022 0.000 0.986 28 G CA 0.044 45.134 45.100 -0.017 0.000 0.651 28 G HN 0.541 nan 8.290 nan 0.000 0.523 29 A N 0.409 123.209 122.820 -0.034 0.000 2.401 29 A HA 0.551 4.866 4.320 -0.009 0.000 0.259 29 A C 0.336 177.910 177.584 -0.017 0.000 1.103 29 A CA -0.023 51.998 52.037 -0.027 0.000 0.789 29 A CB 0.391 19.376 19.000 -0.024 0.000 1.035 29 A HN 0.269 nan 8.150 nan 0.000 0.491 30 D N 1.039 121.432 120.400 -0.011 0.000 2.372 30 D HA 0.351 4.985 4.640 -0.009 0.000 0.243 30 D C -0.075 176.223 176.300 -0.003 0.000 1.121 30 D CA 0.563 54.562 54.000 -0.003 0.000 0.898 30 D CB 0.921 41.718 40.800 -0.006 0.000 1.202 30 D HN 0.208 nan 8.370 nan 0.000 0.428 31 I N 1.254 121.827 120.570 0.005 0.000 2.608 31 I HA 0.219 4.383 4.170 -0.009 0.000 0.295 31 I C -0.207 175.917 176.117 0.011 0.000 1.049 31 I CA -0.890 60.414 61.300 0.007 0.000 1.063 31 I CB 1.865 39.874 38.000 0.015 0.000 1.248 31 I HN -0.008 nan 8.210 nan 0.000 0.424 32 V N 6.283 126.198 119.914 0.002 0.000 2.357 32 V HA 0.430 4.545 4.120 -0.009 0.000 0.284 32 V C 0.351 176.452 176.094 0.011 0.000 1.018 32 V CA -0.566 61.733 62.300 -0.001 0.000 0.841 32 V CB 1.591 33.395 31.823 -0.032 0.000 0.991 32 V HN 0.454 nan 8.190 nan 0.000 0.437 33 L N 4.574 125.832 121.223 0.058 0.000 2.439 33 L HA 0.615 4.949 4.340 -0.009 0.000 0.259 33 L C 0.324 177.241 176.870 0.079 0.000 1.129 33 L CA -0.145 54.757 54.840 0.103 0.000 0.803 33 L CB 0.988 43.165 42.059 0.197 0.000 1.161 33 L HN 0.762 nan 8.230 nan 0.000 0.462 34 N N -0.015 118.734 118.700 0.082 0.000 2.745 34 N HA 0.569 5.303 4.740 -0.009 0.000 0.256 34 N C -1.014 174.496 175.510 -0.000 0.000 1.268 34 N CA 0.323 53.345 53.050 -0.047 0.000 0.887 34 N CB 2.579 40.985 38.487 -0.135 0.000 1.575 34 N HN 0.793 nan 8.380 nan 0.000 0.496 35 G N 0.817 109.546 108.800 -0.119 0.000 2.353 35 G HA2 0.137 4.091 3.960 -0.009 0.000 0.424 35 G HA3 0.137 4.091 3.960 -0.009 0.000 0.424 35 G C -1.790 173.008 174.900 -0.170 0.000 1.320 35 G CA -0.877 44.059 45.100 -0.273 0.000 0.995 35 G HN 0.410 nan 8.290 nan 0.000 0.580 36 F N 0.162 120.186 119.950 0.123 0.000 2.611 36 F HA 0.845 5.367 4.527 -0.008 0.000 0.374 36 F C 1.227 177.059 175.800 0.053 0.000 1.110 36 F CA 0.267 58.327 58.000 0.099 0.000 1.090 36 F CB 1.932 40.975 39.000 0.072 0.000 1.388 36 F HN 1.600 nan 8.300 nan 0.000 0.501 37 G N 0.550 109.506 108.800 0.260 0.000 2.280 37 G HA2 -0.018 3.936 3.960 -0.009 0.000 0.277 37 G HA3 -0.018 3.936 3.960 -0.009 0.000 0.277 37 G C -2.189 172.749 174.900 0.064 0.000 1.288 37 G CA -1.028 44.142 45.100 0.116 0.000 1.075 37 G HN 0.715 nan 8.290 nan 0.000 0.480 38 D N 0.469 120.880 120.400 0.020 0.000 2.277 38 D HA 0.656 5.291 4.640 -0.009 0.000 0.249 38 D C 1.351 177.630 176.300 -0.035 0.000 1.134 38 D CA 0.863 54.862 54.000 -0.003 0.000 0.863 38 D CB 1.383 42.178 40.800 -0.008 0.000 1.143 38 D HN 0.898 nan 8.370 nan 0.000 0.458 39 A N 3.890 126.690 122.820 -0.033 0.000 1.933 39 A HA -0.059 4.255 4.320 -0.009 0.000 0.218 39 A C 2.123 179.657 177.584 -0.083 0.000 1.175 39 A CA 1.775 53.769 52.037 -0.072 0.000 0.628 39 A CB -0.882 18.102 19.000 -0.027 0.000 0.814 39 A HN 0.690 nan 8.150 nan 0.000 0.444 40 A N -0.247 122.544 122.820 -0.049 0.000 1.902 40 A HA -0.167 4.147 4.320 -0.009 0.000 0.217 40 A C 1.934 179.486 177.584 -0.053 0.000 1.181 40 A CA 1.628 53.639 52.037 -0.043 0.000 0.623 40 A CB -0.499 18.485 19.000 -0.026 0.000 0.818 40 A HN 0.635 nan 8.150 nan 0.000 0.443 41 E N -0.348 119.821 120.200 -0.052 0.000 2.072 41 E HA -0.142 4.203 4.350 -0.009 0.000 0.191 41 E C 1.895 178.449 176.600 -0.077 0.000 0.985 41 E CA 1.172 57.543 56.400 -0.049 0.000 0.801 41 E CB -0.293 29.387 29.700 -0.034 0.000 0.750 41 E HN 0.699 nan 8.360 nan 0.000 0.452 42 I N 1.080 121.574 120.570 -0.127 0.000 2.163 42 I HA -0.278 3.886 4.170 -0.009 0.000 0.243 42 I C 2.592 178.591 176.117 -0.198 0.000 1.085 42 I CA 1.217 62.386 61.300 -0.218 0.000 1.347 42 I CB -0.174 37.560 38.000 -0.442 0.000 1.044 42 I HN 0.066 nan 8.210 nan 0.000 0.408 43 E N 1.572 121.673 120.200 -0.165 0.000 2.110 43 E HA -0.228 4.117 4.350 -0.009 0.000 0.193 43 E C 2.017 178.584 176.600 -0.054 0.000 0.988 43 E CA 1.610 57.952 56.400 -0.097 0.000 0.804 43 E CB -0.063 29.599 29.700 -0.063 0.000 0.745 43 E HN 0.301 nan 8.360 nan 0.000 0.458 44 K N -0.457 119.913 120.400 -0.050 0.000 2.057 44 K HA -0.075 4.240 4.320 -0.009 0.000 0.206 44 K C 2.128 178.714 176.600 -0.023 0.000 1.050 44 K CA 1.294 57.563 56.287 -0.030 0.000 0.935 44 K CB -0.121 32.362 32.500 -0.027 0.000 0.715 44 K HN 0.025 nan 8.250 nan 0.000 0.439 45 V N 1.490 121.386 119.914 -0.031 0.000 2.295 45 V HA -0.264 3.851 4.120 -0.009 0.000 0.246 45 V C 2.472 178.567 176.094 0.002 0.000 1.049 45 V CA 1.719 64.011 62.300 -0.013 0.000 1.024 45 V CB -0.472 31.338 31.823 -0.021 0.000 0.648 45 V HN 0.339 nan 8.190 nan 0.000 0.447 46 R N 0.138 120.632 120.500 -0.009 0.000 2.070 46 R HA -0.165 4.170 4.340 -0.009 0.000 0.233 46 R C 2.331 178.646 176.300 0.024 0.000 1.137 46 R CA 1.857 57.968 56.100 0.018 0.000 0.945 46 R CB -0.546 29.766 30.300 0.020 0.000 0.845 46 R HN 0.470 nan 8.270 nan 0.000 0.430 47 A N 0.223 123.048 122.820 0.009 0.000 1.933 47 A HA -0.086 4.229 4.320 -0.009 0.000 0.218 47 A C 2.357 179.944 177.584 0.006 0.000 1.175 47 A CA 1.797 53.839 52.037 0.008 0.000 0.628 47 A CB -1.148 17.851 19.000 -0.000 0.000 0.814 47 A HN 0.608 nan 8.150 nan 0.000 0.444 48 G N -0.324 108.478 108.800 0.002 0.000 2.418 48 G HA2 -0.144 3.811 3.960 -0.009 0.000 0.217 48 G HA3 -0.144 3.811 3.960 -0.009 0.000 0.217 48 G C 1.558 176.460 174.900 0.002 0.000 1.158 48 G CA 0.993 46.090 45.100 -0.006 0.000 0.771 48 G HN 0.428 nan 8.290 nan 0.000 0.545 49 L N 0.530 121.781 121.223 0.046 0.000 2.056 49 L HA -0.015 4.320 4.340 -0.009 0.000 0.207 49 L C 3.411 180.353 176.870 0.121 0.000 1.078 49 L CA 0.906 55.824 54.840 0.129 0.000 0.749 49 L CB -0.362 41.783 42.059 0.143 0.000 0.901 49 L HN 0.315 nan 8.230 nan 0.000 0.433 50 A N 0.060 122.921 122.820 0.068 0.000 1.877 50 A HA -0.181 4.134 4.320 -0.009 0.000 0.216 50 A C 2.507 180.108 177.584 0.029 0.000 1.186 50 A CA 1.811 53.881 52.037 0.055 0.000 0.620 50 A CB -0.700 18.322 19.000 0.037 0.000 0.822 50 A HN 0.401 nan 8.150 nan 0.000 0.443 51 A N -0.950 121.869 122.820 -0.001 0.000 1.898 51 A HA -0.188 4.126 4.320 -0.009 0.000 0.216 51 A C 2.223 179.766 177.584 -0.068 0.000 1.181 51 A CA 1.755 53.777 52.037 -0.025 0.000 0.620 51 A CB -0.573 18.410 19.000 -0.028 0.000 0.819 51 A HN 0.663 nan 8.150 nan 0.000 0.442 52 Q N -1.418 118.300 119.800 -0.137 0.000 2.079 52 Q HA -0.194 4.140 4.340 -0.009 0.000 0.200 52 Q C 1.346 177.112 176.000 -0.389 0.000 0.974 52 Q CA 1.552 57.167 55.803 -0.312 0.000 0.840 52 Q CB -0.097 28.357 28.738 -0.474 0.000 0.898 52 Q HN 0.814 nan 8.270 nan 0.000 0.430 53 H N -1.960 117.112 119.070 0.004 0.000 2.705 53 H HA 0.223 4.774 4.556 -0.008 0.000 0.269 53 H C 0.723 176.053 175.328 0.003 0.000 0.998 53 H CA 0.675 56.725 56.048 0.004 0.000 1.193 53 H CB 1.115 30.881 29.762 0.006 0.000 1.485 53 H HN 0.455 nan 8.280 nan 0.000 0.521 54 G N 2.037 110.881 108.800 0.073 0.000 2.295 54 G HA2 -0.240 3.715 3.960 -0.009 0.000 0.287 54 G HA3 -0.240 3.715 3.960 -0.009 0.000 0.287 54 G C 0.376 175.307 174.900 0.052 0.000 1.055 54 G CA 0.653 45.781 45.100 0.047 0.000 0.922 54 G HN 0.462 nan 8.290 nan 0.000 0.503 55 V N -3.998 115.955 119.914 0.064 0.000 3.074 55 V HA 0.871 4.986 4.120 -0.009 0.000 0.314 55 V C 0.317 176.433 176.094 0.037 0.000 1.117 55 V CA -1.388 60.939 62.300 0.045 0.000 1.014 55 V CB 1.984 33.836 31.823 0.048 0.000 1.057 55 V HN 0.455 nan 8.190 nan 0.000 0.438 56 K N 1.297 121.711 120.400 0.024 0.000 2.276 56 K HA 0.669 4.983 4.320 -0.009 0.000 0.283 56 K C -1.381 175.235 176.600 0.027 0.000 1.044 56 K CA -0.384 55.915 56.287 0.021 0.000 0.944 56 K CB 1.384 33.891 32.500 0.011 0.000 1.012 56 K HN 0.708 nan 8.250 nan 0.000 0.472 57 V N 6.275 126.209 119.914 0.034 0.000 2.525 57 V HA 0.374 4.489 4.120 -0.009 0.000 0.299 57 V C -0.438 175.687 176.094 0.051 0.000 1.034 57 V CA -0.873 61.452 62.300 0.043 0.000 0.863 57 V CB 1.451 33.307 31.823 0.054 0.000 0.999 57 V HN 0.735 nan 8.190 nan 0.000 0.423 58 L N 3.935 125.189 121.223 0.052 0.000 2.322 58 L HA 0.628 4.962 4.340 -0.009 0.000 0.269 58 L C -1.204 175.736 176.870 0.117 0.000 1.012 58 L CA -0.934 53.945 54.840 0.065 0.000 0.815 58 L CB 2.139 44.212 42.059 0.022 0.000 1.295 58 L HN 0.681 nan 8.230 nan 0.000 0.438 59 Y N 1.395 121.693 120.300 -0.003 0.000 2.364 59 Y HA 0.422 4.967 4.550 -0.009 0.000 0.340 59 Y C -1.065 174.832 175.900 -0.006 0.000 0.975 59 Y CA -0.874 57.224 58.100 -0.004 0.000 1.089 59 Y CB 1.491 39.954 38.460 0.006 0.000 1.192 59 Y HN 0.427 nan 8.280 nan 0.000 0.454 60 D N 3.700 123.671 120.400 -0.715 0.000 2.505 60 D HA 0.273 4.908 4.640 -0.009 0.000 0.250 60 D C 0.277 176.064 176.300 -0.854 0.000 1.164 60 D CA -0.342 53.281 54.000 -0.629 0.000 0.870 60 D CB 1.541 42.167 40.800 -0.290 0.000 1.160 60 D HN 0.926 nan 8.370 nan 0.000 0.549 61 G N 2.384 110.698 108.800 -0.811 0.000 3.279 61 G HA2 0.334 4.289 3.960 -0.009 0.000 0.230 61 G HA3 0.334 4.289 3.960 -0.009 0.000 0.230 61 G C 0.728 175.565 174.900 -0.106 0.000 1.230 61 G CA 0.130 44.985 45.100 -0.407 0.000 0.891 61 G HN 0.644 nan 8.290 nan 0.000 0.518 62 A N 0.657 123.375 122.820 -0.171 0.000 2.584 62 A HA 0.218 4.533 4.320 -0.009 0.000 0.239 62 A C 0.301 177.855 177.584 -0.049 0.000 1.043 62 A CA 0.061 52.050 52.037 -0.079 0.000 0.756 62 A CB 0.295 19.230 19.000 -0.108 0.000 0.963 62 A HN 0.256 nan 8.150 nan 0.000 0.511 63 D N 2.624 123.085 120.400 0.101 0.000 2.365 63 D HA 0.238 4.873 4.640 -0.009 0.000 0.237 63 D C 0.654 176.985 176.300 0.053 0.000 1.190 63 D CA -0.109 54.013 54.000 0.204 0.000 0.867 63 D CB 0.334 41.302 40.800 0.280 0.000 1.050 63 D HN 0.444 nan 8.370 nan 0.000 0.491 64 L N 2.928 124.146 121.223 -0.008 0.000 2.627 64 L HA -0.042 4.293 4.340 -0.009 0.000 0.233 64 L C 2.112 178.981 176.870 -0.002 0.000 1.144 64 L CA 0.153 54.973 54.840 -0.032 0.000 0.892 64 L CB -0.322 41.698 42.059 -0.064 0.000 1.039 64 L HN 0.359 nan 8.230 nan 0.000 0.442 65 S N -0.912 114.809 115.700 0.035 0.000 2.515 65 S HA -0.059 4.406 4.470 -0.009 0.000 0.231 65 S C 0.779 175.382 174.600 0.005 0.000 0.987 65 S CA 0.269 58.490 58.200 0.034 0.000 0.936 65 S CB -0.181 63.055 63.200 0.061 0.000 0.766 65 S HN 0.349 nan 8.310 nan 0.000 0.528 66 K N 0.921 121.307 120.400 -0.024 0.000 2.265 66 K HA 0.512 4.826 4.320 -0.009 0.000 0.267 66 K C 1.285 177.778 176.600 -0.179 0.000 0.994 66 K CA -0.170 56.074 56.287 -0.072 0.000 0.860 66 K CB 1.357 33.829 32.500 -0.047 0.000 1.099 66 K HN 0.121 nan 8.250 nan 0.000 0.448 67 G N 2.495 111.085 108.800 -0.351 0.000 2.469 67 G HA2 -0.269 3.686 3.960 -0.009 0.000 0.219 67 G HA3 -0.269 3.686 3.960 -0.009 0.000 0.219 67 G C 1.058 175.647 174.900 -0.518 0.000 1.150 67 G CA 0.739 45.311 45.100 -0.881 0.000 0.763 67 G HN 0.553 nan 8.290 nan 0.000 0.561 68 E N 0.702 120.727 120.200 -0.293 0.000 2.204 68 E HA 0.001 4.346 4.350 -0.009 0.000 0.194 68 E C 2.831 179.359 176.600 -0.120 0.000 0.989 68 E CA 0.895 57.196 56.400 -0.165 0.000 0.824 68 E CB -0.385 29.255 29.700 -0.100 0.000 0.756 68 E HN 0.404 nan 8.360 nan 0.000 0.477 69 A N 0.733 123.486 122.820 -0.112 0.000 1.968 69 A HA -0.079 4.235 4.320 -0.009 0.000 0.217 69 A C 2.546 180.078 177.584 -0.086 0.000 1.169 69 A CA 0.962 52.951 52.037 -0.079 0.000 0.638 69 A CB -0.392 18.578 19.000 -0.051 0.000 0.812 69 A HN 0.124 nan 8.150 nan 0.000 0.446 70 V N 0.076 119.926 119.914 -0.107 0.000 2.295 70 V HA -0.268 3.846 4.120 -0.009 0.000 0.246 70 V C 2.594 178.645 176.094 -0.071 0.000 1.049 70 V CA 2.259 64.509 62.300 -0.084 0.000 1.024 70 V CB -0.859 30.926 31.823 -0.063 0.000 0.648 70 V HN 0.519 nan 8.190 nan 0.000 0.447 71 R N 0.360 120.810 120.500 -0.082 0.000 2.096 71 R HA -0.098 4.237 4.340 -0.009 0.000 0.235 71 R C 2.480 178.757 176.300 -0.039 0.000 1.127 71 R CA 1.468 57.536 56.100 -0.053 0.000 0.968 71 R CB -0.861 29.404 30.300 -0.059 0.000 0.861 71 R HN 0.596 nan 8.270 nan 0.000 0.440 72 G N 1.278 110.047 108.800 -0.052 0.000 2.422 72 G HA2 -0.259 3.695 3.960 -0.009 0.000 0.218 72 G HA3 -0.259 3.695 3.960 -0.009 0.000 0.218 72 G C 1.341 176.210 174.900 -0.052 0.000 1.146 72 G CA 0.486 45.559 45.100 -0.044 0.000 0.769 72 G HN 0.209 nan 8.290 nan 0.000 0.547 73 L N 0.883 122.067 121.223 -0.066 0.000 2.012 73 L HA -0.076 4.258 4.340 -0.009 0.000 0.210 73 L C 2.845 179.673 176.870 -0.070 0.000 1.073 73 L CA 1.754 56.546 54.840 -0.079 0.000 0.748 73 L CB -0.635 41.369 42.059 -0.091 0.000 0.891 73 L HN 0.079 nan 8.230 nan 0.000 0.431 74 V N -0.096 119.785 119.914 -0.054 0.000 2.307 74 V HA -0.252 3.863 4.120 -0.009 0.000 0.245 74 V C 2.296 178.346 176.094 -0.074 0.000 1.045 74 V CA 1.982 64.250 62.300 -0.053 0.000 1.024 74 V CB -0.842 30.972 31.823 -0.014 0.000 0.651 74 V HN 0.462 nan 8.190 nan 0.000 0.449 75 D N -0.042 120.342 120.400 -0.027 0.000 2.178 75 D HA -0.150 4.485 4.640 -0.009 0.000 0.201 75 D C 2.029 178.296 176.300 -0.055 0.000 0.980 75 D CA 1.363 55.358 54.000 -0.008 0.000 0.842 75 D CB -0.340 40.492 40.800 0.053 0.000 0.948 75 D HN 0.448 nan 8.370 nan 0.000 0.472 76 N N 0.317 118.984 118.700 -0.055 0.000 2.354 76 N HA -0.040 4.695 4.740 -0.009 0.000 0.179 76 N C 1.541 177.008 175.510 -0.071 0.000 1.021 76 N CA 1.066 54.083 53.050 -0.056 0.000 0.887 76 N CB 0.032 38.487 38.487 -0.054 0.000 0.974 76 N HN 0.027 nan 8.380 nan 0.000 0.437 77 A N -0.078 122.690 122.820 -0.087 0.000 1.902 77 A HA -0.072 4.242 4.320 -0.009 0.000 0.217 77 A C 2.301 179.819 177.584 -0.110 0.000 1.181 77 A CA 1.568 53.552 52.037 -0.089 0.000 0.623 77 A CB -0.885 18.061 19.000 -0.089 0.000 0.818 77 A HN 0.156 nan 8.150 nan 0.000 0.443 78 V N -0.016 119.792 119.914 -0.176 0.000 2.358 78 V HA -0.260 3.855 4.120 -0.009 0.000 0.246 78 V C 2.619 178.644 176.094 -0.115 0.000 1.047 78 V CA 2.163 64.333 62.300 -0.217 0.000 1.035 78 V CB -0.843 30.686 31.823 -0.491 0.000 0.658 78 V HN 0.514 nan 8.190 nan 0.000 0.452 79 R N -0.342 120.108 120.500 -0.084 0.000 2.096 79 R HA -0.195 4.140 4.340 -0.009 0.000 0.240 79 R C 2.410 178.688 176.300 -0.036 0.000 1.139 79 R CA 1.591 57.666 56.100 -0.042 0.000 0.952 79 R CB -0.263 30.020 30.300 -0.028 0.000 0.854 79 R HN 0.487 nan 8.270 nan 0.000 0.436 80 Q N -0.841 118.935 119.800 -0.041 0.000 2.204 80 Q HA 0.089 4.424 4.340 -0.009 0.000 0.198 80 Q C 1.876 177.859 176.000 -0.028 0.000 0.946 80 Q CA 0.958 56.743 55.803 -0.029 0.000 0.859 80 Q CB 0.267 28.988 28.738 -0.027 0.000 0.946 80 Q HN 0.298 nan 8.270 nan 0.000 0.474 81 M N -1.794 117.783 119.600 -0.038 0.000 2.492 81 M HA 0.253 4.728 4.480 -0.009 0.000 0.255 81 M C 0.996 177.275 176.300 -0.034 0.000 1.139 81 M CA 0.995 56.276 55.300 -0.033 0.000 1.096 81 M CB 0.284 32.862 32.600 -0.037 0.000 1.360 81 M HN 0.340 nan 8.290 nan 0.000 0.480 82 G N 2.365 111.139 108.800 -0.043 0.000 2.213 82 G HA2 -0.247 3.708 3.960 -0.009 0.000 0.236 82 G HA3 -0.247 3.708 3.960 -0.009 0.000 0.236 82 G C 0.320 175.196 174.900 -0.039 0.000 0.991 82 G CA 0.400 45.480 45.100 -0.035 0.000 0.629 82 G HN 0.557 nan 8.290 nan 0.000 0.517 83 R N -1.372 119.093 120.500 -0.058 0.000 2.780 83 R HA 0.709 5.044 4.340 -0.009 0.000 0.280 83 R C -1.739 174.521 176.300 -0.066 0.000 1.016 83 R CA -0.801 55.268 56.100 -0.051 0.000 0.854 83 R CB 0.742 31.035 30.300 -0.012 0.000 1.293 83 R HN 0.728 nan 8.270 nan 0.000 0.483 84 I N 1.592 122.139 120.570 -0.038 0.000 2.531 84 I HA 0.263 4.427 4.170 -0.009 0.000 0.283 84 I C -0.566 175.590 176.117 0.065 0.000 1.083 84 I CA -0.569 60.722 61.300 -0.015 0.000 1.071 84 I CB 1.788 39.750 38.000 -0.063 0.000 1.210 84 I HN 0.741 nan 8.210 nan 0.000 0.450 85 D N 6.740 127.200 120.400 0.100 0.000 2.216 85 D HA 0.234 4.868 4.640 -0.009 0.000 0.208 85 D C 0.212 176.630 176.300 0.197 0.000 0.960 85 D CA 1.129 55.275 54.000 0.242 0.000 0.861 85 D CB 1.012 41.952 40.800 0.233 0.000 0.985 85 D HN 0.346 nan 8.370 nan 0.000 0.493 86 I N 1.395 122.027 120.570 0.104 0.000 2.499 86 I HA 0.202 4.367 4.170 -0.009 0.000 0.288 86 I C -1.285 174.846 176.117 0.024 0.000 1.048 86 I CA -0.834 60.502 61.300 0.061 0.000 1.062 86 I CB 2.842 40.881 38.000 0.065 0.000 1.238 86 I HN -0.208 nan 8.210 nan 0.000 0.426 87 L N 8.443 129.671 121.223 0.009 0.000 2.319 87 L HA 0.627 4.961 4.340 -0.009 0.000 0.281 87 L C -1.107 175.763 176.870 -0.000 0.000 1.005 87 L CA -0.424 54.417 54.840 0.002 0.000 0.828 87 L CB 1.670 43.732 42.059 0.005 0.000 1.227 87 L HN 0.313 nan 8.230 nan 0.000 0.415 88 V N 4.920 124.832 119.914 -0.003 0.000 2.328 88 V HA 0.401 4.516 4.120 -0.009 0.000 0.278 88 V C -0.122 175.966 176.094 -0.010 0.000 1.021 88 V CA -0.535 61.763 62.300 -0.004 0.000 0.838 88 V CB 1.110 32.933 31.823 -0.001 0.000 0.999 88 V HN 0.790 nan 8.190 nan 0.000 0.447 89 N N 3.860 122.554 118.700 -0.009 0.000 2.521 89 N HA 0.224 4.959 4.740 -0.009 0.000 0.236 89 N C 0.730 176.227 175.510 -0.022 0.000 1.067 89 N CA -0.269 52.769 53.050 -0.020 0.000 0.939 89 N CB 0.508 38.984 38.487 -0.019 0.000 1.201 89 N HN 0.755 nan 8.380 nan 0.000 0.511 90 N N 1.873 120.560 118.700 -0.020 0.000 2.445 90 N HA 0.128 4.863 4.740 -0.009 0.000 0.204 90 N C -0.007 175.500 175.510 -0.005 0.000 1.098 90 N CA -0.194 52.850 53.050 -0.009 0.000 0.859 90 N CB 0.396 38.883 38.487 -0.000 0.000 1.249 90 N HN 0.429 nan 8.380 nan 0.000 0.462 91 A N 0.087 122.895 122.820 -0.019 0.000 2.584 91 A HA 0.488 4.802 4.320 -0.009 0.000 0.239 91 A C 0.574 178.163 177.584 0.008 0.000 1.043 91 A CA 0.838 52.867 52.037 -0.013 0.000 0.756 91 A CB -0.639 18.331 19.000 -0.049 0.000 0.963 91 A HN 0.474 nan 8.150 nan 0.000 0.511 92 G N 0.699 109.527 108.800 0.047 0.000 2.646 92 G HA2 0.614 4.569 3.960 -0.009 0.000 0.291 92 G HA3 0.614 4.569 3.960 -0.009 0.000 0.291 92 G C -0.760 174.224 174.900 0.139 0.000 1.445 92 G CA -0.131 45.017 45.100 0.079 0.000 0.814 92 G HN 1.481 nan 8.290 nan 0.000 0.495 93 I N -2.562 118.114 120.570 0.177 0.000 3.145 93 I HA 0.937 5.102 4.170 -0.009 0.000 0.313 93 I C -1.082 175.212 176.117 0.296 0.000 1.122 93 I CA -1.306 60.116 61.300 0.204 0.000 0.987 93 I CB 2.530 40.627 38.000 0.161 0.000 1.236 93 I HN 0.542 nan 8.210 nan 0.000 0.453 94 Q N 1.586 121.528 119.800 0.237 0.000 2.421 94 Q HA 0.581 4.916 4.340 -0.009 0.000 0.280 94 Q C -1.841 174.305 176.000 0.242 0.000 1.085 94 Q CA -0.472 55.458 55.803 0.212 0.000 0.807 94 Q CB 1.910 30.666 28.738 0.030 0.000 1.405 94 Q HN 0.842 nan 8.270 nan 0.000 0.419 95 H N -0.334 118.828 119.070 0.153 0.000 3.087 95 H HA 0.589 5.140 4.556 -0.009 0.000 0.348 95 H C -1.672 173.713 175.328 0.094 0.000 1.092 95 H CA -0.141 55.948 56.048 0.069 0.000 1.285 95 H CB 1.319 31.081 29.762 -0.001 0.000 1.875 95 H HN 0.728 nan 8.280 nan 0.000 0.512 96 T N 2.451 116.742 114.554 -0.438 0.000 2.829 96 T HA 0.924 5.269 4.350 -0.009 0.000 0.280 96 T C -0.594 173.943 174.700 -0.271 0.000 0.999 96 T CA -0.162 61.848 62.100 -0.151 0.000 0.983 96 T CB 1.606 70.438 68.868 -0.061 0.000 0.968 96 T HN 0.990 nan 8.240 nan 0.000 0.446 97 A N 2.869 125.700 122.820 0.019 0.000 2.581 97 A HA 0.557 4.871 4.320 -0.009 0.000 0.294 97 A C -0.831 176.900 177.584 0.245 0.000 1.035 97 A CA -1.081 50.983 52.037 0.045 0.000 0.684 97 A CB 0.609 19.554 19.000 -0.091 0.000 1.282 97 A HN 0.984 nan 8.150 nan 0.000 0.417 98 L N 2.287 123.609 121.223 0.165 0.000 2.506 98 L HA 0.070 4.405 4.340 -0.009 0.000 0.281 98 L C 1.695 178.715 176.870 0.250 0.000 1.228 98 L CA 0.019 54.963 54.840 0.173 0.000 0.850 98 L CB 0.196 42.317 42.059 0.103 0.000 1.110 98 L HN 0.813 nan 8.230 nan 0.000 0.496 99 I N 1.318 122.004 120.570 0.193 0.000 2.151 99 I HA -0.307 3.858 4.170 -0.009 0.000 0.243 99 I C 2.403 178.602 176.117 0.136 0.000 1.080 99 I CA 1.582 62.975 61.300 0.154 0.000 1.339 99 I CB -0.269 37.755 38.000 0.041 0.000 1.039 99 I HN 0.823 nan 8.210 nan 0.000 0.409 100 E N 0.212 120.467 120.200 0.091 0.000 2.347 100 E HA -0.197 4.147 4.350 -0.009 0.000 0.196 100 E C 0.551 177.202 176.600 0.085 0.000 1.008 100 E CA 1.082 57.519 56.400 0.063 0.000 0.852 100 E CB -0.287 29.435 29.700 0.036 0.000 0.783 100 E HN 0.532 nan 8.360 nan 0.000 0.505 101 D N 0.036 120.509 120.400 0.123 0.000 2.369 101 D HA 0.083 4.718 4.640 -0.009 0.000 0.211 101 D C -0.540 175.842 176.300 0.137 0.000 1.077 101 D CA -0.191 53.871 54.000 0.104 0.000 0.842 101 D CB -0.230 40.614 40.800 0.073 0.000 0.947 101 D HN 0.084 nan 8.370 nan 0.000 0.509 102 F N 2.955 122.957 119.950 0.087 0.000 2.466 102 F HA 0.221 4.743 4.527 -0.008 0.000 0.363 102 F C -1.850 174.006 175.800 0.094 0.000 1.109 102 F CA -2.040 56.043 58.000 0.139 0.000 1.161 102 F CB 0.726 39.828 39.000 0.170 0.000 1.117 102 F HN -0.254 nan 8.300 nan 0.000 0.539 103 P HA 0.042 nan 4.420 nan 0.000 0.267 103 P C 0.666 178.104 177.300 0.229 0.000 1.205 103 P CA 0.148 63.296 63.100 0.080 0.000 0.765 103 P CB 0.834 32.490 31.700 -0.073 0.000 0.828 104 T N 1.375 116.033 114.554 0.173 0.000 2.737 104 T HA -0.191 4.154 4.350 -0.009 0.000 0.269 104 T C 1.409 176.245 174.700 0.228 0.000 1.040 104 T CA 1.531 63.750 62.100 0.199 0.000 1.142 104 T CB -0.344 68.581 68.868 0.095 0.000 0.861 104 T HN 0.551 nan 8.240 nan 0.000 0.456 105 E N 0.360 120.639 120.200 0.132 0.000 2.118 105 E HA -0.141 4.203 4.350 -0.009 0.000 0.195 105 E C 2.391 179.058 176.600 0.111 0.000 0.992 105 E CA 0.813 57.272 56.400 0.098 0.000 0.804 105 E CB 0.057 29.780 29.700 0.038 0.000 0.741 105 E HN 0.242 nan 8.360 nan 0.000 0.458 106 K N 0.326 120.788 120.400 0.104 0.000 2.076 106 K HA -0.117 4.197 4.320 -0.009 0.000 0.204 106 K C 1.757 178.589 176.600 0.387 0.000 1.051 106 K CA 0.581 56.926 56.287 0.097 0.000 0.949 106 K CB -0.577 31.744 32.500 -0.297 0.000 0.726 106 K HN 0.363 nan 8.250 nan 0.000 0.443 107 W N 3.118 124.646 121.300 0.380 0.000 2.317 107 W HA -0.277 4.378 4.660 -0.009 0.000 0.318 107 W C 0.950 177.528 176.519 0.098 0.000 1.227 107 W CA 1.922 59.380 57.345 0.189 0.000 1.269 107 W CB -0.276 29.234 29.460 0.083 0.000 1.155 107 W HN 0.107 nan 8.180 nan 0.000 0.484 108 D N 0.401 120.960 120.400 0.265 0.000 2.123 108 D HA -0.154 4.481 4.640 -0.009 0.000 0.196 108 D C 2.362 178.674 176.300 0.019 0.000 0.992 108 D CA 2.291 56.365 54.000 0.123 0.000 0.833 108 D CB -0.903 39.999 40.800 0.169 0.000 0.954 108 D HN 0.198 nan 8.370 nan 0.000 0.455 109 A N 0.346 123.197 122.820 0.052 0.000 1.898 109 A HA -0.102 4.213 4.320 -0.009 0.000 0.216 109 A C 2.371 179.960 177.584 0.008 0.000 1.181 109 A CA 0.823 52.884 52.037 0.039 0.000 0.620 109 A CB -0.613 18.422 19.000 0.058 0.000 0.819 109 A HN 0.190 nan 8.150 nan 0.000 0.442 110 I N -0.216 120.348 120.570 -0.010 0.000 2.286 110 I HA -0.209 3.956 4.170 -0.009 0.000 0.245 110 I C 2.299 178.314 176.117 -0.170 0.000 1.104 110 I CA 0.850 62.125 61.300 -0.042 0.000 1.397 110 I CB -0.233 37.774 38.000 0.013 0.000 1.072 110 I HN 0.283 nan 8.210 nan 0.000 0.417 111 L N 0.441 121.477 121.223 -0.313 0.000 2.046 111 L HA -0.224 4.110 4.340 -0.009 0.000 0.208 111 L C 2.866 179.647 176.870 -0.149 0.000 1.077 111 L CA 1.471 56.125 54.840 -0.310 0.000 0.747 111 L CB -0.923 40.893 42.059 -0.406 0.000 0.896 111 L HN 0.268 nan 8.230 nan 0.000 0.432 112 A N 0.017 122.789 122.820 -0.079 0.000 1.877 112 A HA -0.218 4.097 4.320 -0.009 0.000 0.216 112 A C 2.190 179.770 177.584 -0.007 0.000 1.186 112 A CA 1.784 53.814 52.037 -0.011 0.000 0.620 112 A CB -0.569 18.443 19.000 0.019 0.000 0.822 112 A HN 0.319 nan 8.150 nan 0.000 0.443 113 L N -0.312 120.901 121.223 -0.017 0.000 2.084 113 L HA 0.049 4.384 4.340 -0.009 0.000 0.202 113 L C 1.582 178.425 176.870 -0.045 0.000 1.074 113 L CA 2.069 56.903 54.840 -0.010 0.000 0.757 113 L CB -0.664 41.406 42.059 0.018 0.000 0.918 113 L HN 0.298 nan 8.230 nan 0.000 0.444 114 N N -1.084 117.571 118.700 -0.075 0.000 2.409 114 N HA -0.048 4.686 4.740 -0.009 0.000 0.179 114 N C 1.338 176.756 175.510 -0.154 0.000 1.032 114 N CA 1.197 54.175 53.050 -0.120 0.000 0.898 114 N CB 0.152 38.534 38.487 -0.175 0.000 0.971 114 N HN 0.330 nan 8.380 nan 0.000 0.441 115 L N -1.024 120.106 121.223 -0.154 0.000 2.614 115 L HA 0.319 4.654 4.340 -0.009 0.000 0.185 115 L C 1.671 178.430 176.870 -0.183 0.000 1.098 115 L CA 0.993 55.724 54.840 -0.182 0.000 0.852 115 L CB -0.722 41.223 42.059 -0.190 0.000 1.213 115 L HN -0.158 nan 8.230 nan 0.000 0.491 116 S N 0.593 116.231 115.700 -0.104 0.000 2.399 116 S HA -0.059 4.406 4.470 -0.009 0.000 0.231 116 S C 2.006 176.635 174.600 0.049 0.000 1.022 116 S CA 1.059 59.247 58.200 -0.020 0.000 0.983 116 S CB -0.523 62.735 63.200 0.096 0.000 0.803 116 S HN 0.600 nan 8.310 nan 0.000 0.480 117 A N 1.197 124.032 122.820 0.025 0.000 1.972 117 A HA -0.029 4.286 4.320 -0.009 0.000 0.219 117 A C 2.273 179.821 177.584 -0.060 0.000 1.169 117 A CA 1.278 53.332 52.037 0.027 0.000 0.635 117 A CB -0.773 18.222 19.000 -0.009 0.000 0.810 117 A HN 0.357 nan 8.150 nan 0.000 0.446 118 V N -0.825 119.003 119.914 -0.143 0.000 2.343 118 V HA -0.251 3.864 4.120 -0.009 0.000 0.247 118 V C 2.273 178.163 176.094 -0.340 0.000 1.051 118 V CA 2.102 64.277 62.300 -0.208 0.000 1.036 118 V CB -1.081 30.592 31.823 -0.250 0.000 0.654 118 V HN 0.672 nan 8.190 nan 0.000 0.451 119 F N 1.064 120.574 119.950 -0.733 0.000 2.075 119 F HA -0.203 4.317 4.527 -0.010 0.000 0.297 119 F C 2.562 178.190 175.800 -0.286 0.000 1.113 119 F CA 2.044 59.592 58.000 -0.753 0.000 1.218 119 F CB -0.811 37.736 39.000 -0.755 0.000 0.984 119 F HN 0.235 nan 8.300 nan 0.000 0.472 120 H N -0.243 118.512 119.070 -0.526 0.000 2.357 120 H HA -0.004 4.547 4.556 -0.008 0.000 0.301 120 H C 2.514 177.649 175.328 -0.321 0.000 1.082 120 H CA 1.336 57.033 56.048 -0.584 0.000 1.342 120 H CB -1.080 28.493 29.762 -0.315 0.000 1.389 120 H HN 0.465 nan 8.280 nan 0.000 0.511 121 G N 0.026 108.780 108.800 -0.076 0.000 2.418 121 G HA2 -0.231 3.724 3.960 -0.009 0.000 0.217 121 G HA3 -0.231 3.724 3.960 -0.009 0.000 0.217 121 G C 1.813 176.699 174.900 -0.023 0.000 1.158 121 G CA 1.330 46.404 45.100 -0.043 0.000 0.771 121 G HN 0.337 nan 8.290 nan 0.000 0.545 122 T N 1.710 116.266 114.554 0.003 0.000 2.708 122 T HA 0.021 4.366 4.350 -0.009 0.000 0.266 122 T C 2.832 177.559 174.700 0.045 0.000 1.037 122 T CA 1.485 63.641 62.100 0.093 0.000 1.146 122 T CB -0.395 68.671 68.868 0.331 0.000 0.865 122 T HN 0.362 nan 8.240 nan 0.000 0.435 123 A N 1.484 124.272 122.820 -0.053 0.000 1.908 123 A HA 0.085 4.399 4.320 -0.009 0.000 0.218 123 A C 2.613 180.166 177.584 -0.052 0.000 1.181 123 A CA 1.929 53.915 52.037 -0.086 0.000 0.627 123 A CB -1.057 17.755 19.000 -0.314 0.000 0.818 123 A HN 0.519 nan 8.150 nan 0.000 0.445 124 A N -0.571 122.221 122.820 -0.048 0.000 1.968 124 A HA 0.274 4.589 4.320 -0.009 0.000 0.217 124 A C 2.413 180.059 177.584 0.104 0.000 1.169 124 A CA 1.784 53.830 52.037 0.016 0.000 0.638 124 A CB -0.737 18.273 19.000 0.016 0.000 0.812 124 A HN 0.978 nan 8.150 nan 0.000 0.446 125 A N -0.352 122.519 122.820 0.084 0.000 1.930 125 A HA 0.137 4.452 4.320 -0.009 0.000 0.215 125 A C 2.095 179.747 177.584 0.114 0.000 1.176 125 A CA 1.042 53.159 52.037 0.133 0.000 0.632 125 A CB -0.482 18.558 19.000 0.066 0.000 0.819 125 A HN 0.430 nan 8.150 nan 0.000 0.445 126 L N -0.356 120.893 121.223 0.044 0.000 2.042 126 L HA -0.130 4.205 4.340 -0.009 0.000 0.210 126 L C -0.526 176.332 176.870 -0.019 0.000 1.076 126 L CA 1.527 56.373 54.840 0.010 0.000 0.749 126 L CB -1.381 40.677 42.059 -0.002 0.000 0.893 126 L HN 0.249 nan 8.230 nan 0.000 0.432 127 P HA -0.151 nan 4.420 nan 0.000 0.217 127 P C 1.349 178.551 177.300 -0.164 0.000 1.150 127 P CA 1.359 64.368 63.100 -0.153 0.000 0.832 127 P CB -0.149 31.399 31.700 -0.253 0.000 0.787 128 H N -1.295 117.774 119.070 -0.001 0.000 2.357 128 H HA 0.022 4.572 4.556 -0.009 0.000 0.301 128 H C 2.014 177.351 175.328 0.015 0.000 1.082 128 H CA 1.340 57.392 56.048 0.007 0.000 1.342 128 H CB -0.781 28.985 29.762 0.007 0.000 1.389 128 H HN 0.195 nan 8.280 nan 0.000 0.511 129 M N 0.639 120.319 119.600 0.133 0.000 2.175 129 M HA -0.128 4.347 4.480 -0.009 0.000 0.264 129 M C 2.294 178.619 176.300 0.043 0.000 1.063 129 M CA 1.388 56.735 55.300 0.077 0.000 1.119 129 M CB -0.097 32.518 32.600 0.026 0.000 1.377 129 M HN 0.112 nan 8.290 nan 0.000 0.415 130 K N 0.472 120.881 120.400 0.015 0.000 2.057 130 K HA -0.144 4.170 4.320 -0.009 0.000 0.207 130 K C 1.943 178.551 176.600 0.014 0.000 1.049 130 K CA 1.328 57.615 56.287 0.000 0.000 0.931 130 K CB -0.130 32.359 32.500 -0.019 0.000 0.714 130 K HN 0.284 nan 8.250 nan 0.000 0.440 131 K N 0.919 121.330 120.400 0.018 0.000 2.147 131 K HA -0.174 4.141 4.320 -0.009 0.000 0.205 131 K C 2.142 178.770 176.600 0.047 0.000 1.049 131 K CA 1.332 57.634 56.287 0.025 0.000 0.936 131 K CB 0.011 32.526 32.500 0.024 0.000 0.722 131 K HN 0.197 nan 8.250 nan 0.000 0.446 132 Q N -0.552 119.291 119.800 0.072 0.000 2.297 132 Q HA -0.029 4.305 4.340 -0.009 0.000 0.204 132 Q C 1.041 177.100 176.000 0.100 0.000 0.962 132 Q CA 0.809 56.667 55.803 0.092 0.000 0.879 132 Q CB 0.211 29.029 28.738 0.133 0.000 0.947 132 Q HN 0.523 nan 8.270 nan 0.000 0.462 133 G N 0.835 109.683 108.800 0.080 0.000 2.203 133 G HA2 -0.308 3.646 3.960 -0.009 0.000 0.263 133 G HA3 -0.308 3.646 3.960 -0.009 0.000 0.263 133 G C -0.383 174.604 174.900 0.146 0.000 1.012 133 G CA 0.585 45.731 45.100 0.077 0.000 0.749 133 G HN 0.333 nan 8.290 nan 0.000 0.512 134 F N -0.418 119.528 119.950 -0.006 0.000 2.604 134 F HA 0.608 5.130 4.527 -0.008 0.000 0.316 134 F C 0.041 175.835 175.800 -0.009 0.000 1.136 134 F CA 0.183 58.176 58.000 -0.012 0.000 0.989 134 F CB 1.681 40.672 39.000 -0.014 0.000 1.258 134 F HN 0.544 nan 8.300 nan 0.000 0.451 135 G N 4.614 112.963 108.800 -0.751 0.000 2.703 135 G HA2 0.608 4.563 3.960 -0.009 0.000 0.294 135 G HA3 0.608 4.563 3.960 -0.009 0.000 0.294 135 G C -2.248 172.285 174.900 -0.612 0.000 1.451 135 G CA -1.038 43.781 45.100 -0.468 0.000 0.869 135 G HN 0.496 nan 8.290 nan 0.000 0.516 136 R N 0.819 121.133 120.500 -0.309 0.000 2.483 136 R HA 0.417 4.751 4.340 -0.009 0.000 0.303 136 R C -0.982 175.260 176.300 -0.097 0.000 0.987 136 R CA -0.641 55.330 56.100 -0.214 0.000 0.881 136 R CB 1.776 31.995 30.300 -0.135 0.000 1.177 136 R HN 0.500 nan 8.270 nan 0.000 0.451 137 I N 4.673 125.193 120.570 -0.083 0.000 2.339 137 I HA 0.434 4.599 4.170 -0.009 0.000 0.290 137 I C 0.170 176.272 176.117 -0.026 0.000 0.994 137 I CA -0.475 60.806 61.300 -0.033 0.000 1.191 137 I CB 1.326 39.321 38.000 -0.007 0.000 1.343 137 I HN 0.367 nan 8.210 nan 0.000 0.458 138 I N 6.335 126.898 120.570 -0.011 0.000 2.420 138 I HA 0.296 4.461 4.170 -0.009 0.000 0.282 138 I C -0.637 175.479 176.117 -0.001 0.000 1.019 138 I CA -0.392 60.902 61.300 -0.009 0.000 1.130 138 I CB 1.040 39.035 38.000 -0.008 0.000 1.262 138 I HN 0.572 nan 8.210 nan 0.000 0.454 139 N N 6.721 125.422 118.700 0.002 0.000 2.438 139 N HA 0.417 5.152 4.740 -0.009 0.000 0.282 139 N C -0.705 174.794 175.510 -0.018 0.000 1.037 139 N CA -0.740 52.309 53.050 -0.001 0.000 0.942 139 N CB 1.713 40.211 38.487 0.019 0.000 1.136 139 N HN 0.362 nan 8.380 nan 0.000 0.481 140 I N 2.717 123.273 120.570 -0.024 0.000 2.269 140 I HA 0.200 4.364 4.170 -0.009 0.000 0.293 140 I C 0.947 177.031 176.117 -0.055 0.000 1.106 140 I CA -0.031 61.253 61.300 -0.028 0.000 1.248 140 I CB -0.414 37.580 38.000 -0.009 0.000 1.444 140 I HN 0.631 nan 8.210 nan 0.000 0.497 141 A N 5.013 127.788 122.820 -0.076 0.000 3.909 141 A HA 0.718 5.033 4.320 -0.009 0.000 0.180 141 A C 0.545 178.054 177.584 -0.125 0.000 1.812 141 A CA 0.108 52.073 52.037 -0.120 0.000 1.557 141 A CB 0.388 19.312 19.000 -0.126 0.000 1.216 141 A HN 0.590 nan 8.150 nan 0.000 0.386 142 S N -5.200 110.401 115.700 -0.164 0.000 2.683 142 S HA 0.428 4.893 4.470 -0.009 0.000 0.278 142 S C 0.431 174.815 174.600 -0.360 0.000 1.059 142 S CA 0.527 58.601 58.200 -0.209 0.000 0.847 142 S CB 0.372 63.535 63.200 -0.062 0.000 1.078 142 S HN 1.829 nan 8.310 nan 0.000 0.456 143 A N 1.643 124.076 122.820 -0.644 0.000 1.958 143 A HA -0.149 4.166 4.320 -0.009 0.000 0.221 143 A C 1.340 178.534 177.584 -0.649 0.000 1.178 143 A CA 2.410 53.894 52.037 -0.922 0.000 0.642 143 A CB -1.355 16.422 19.000 -2.039 0.000 0.816 143 A HN 0.934 nan 8.150 nan 0.000 0.453 144 H N -1.294 117.553 119.070 -0.371 0.000 2.563 144 H HA 0.102 4.652 4.556 -0.009 0.000 0.272 144 H C 1.990 177.292 175.328 -0.043 0.000 1.005 144 H CA 0.092 56.100 56.048 -0.066 0.000 1.171 144 H CB 0.076 29.937 29.762 0.166 0.000 1.351 144 H HN 0.537 nan 8.280 nan 0.000 0.602 145 G N -0.485 108.223 108.800 -0.155 0.000 2.880 145 G HA2 0.011 3.966 3.960 -0.009 0.000 0.209 145 G HA3 0.011 3.966 3.960 -0.009 0.000 0.209 145 G C 1.106 175.506 174.900 -0.833 0.000 1.157 145 G CA 0.097 44.963 45.100 -0.390 0.000 0.779 145 G HN 0.291 nan 8.290 nan 0.000 0.539 146 L N -0.480 120.450 121.223 -0.489 0.000 2.653 146 L HA 0.310 4.644 4.340 -0.009 0.000 0.230 146 L C 0.648 177.500 176.870 -0.030 0.000 1.055 146 L CA 0.032 54.676 54.840 -0.327 0.000 0.880 146 L CB 0.697 42.634 42.059 -0.203 0.000 1.195 146 L HN 0.123 nan 8.230 nan 0.000 0.492 147 V N -3.560 116.412 119.914 0.097 0.000 3.156 147 V HA 0.953 5.068 4.120 -0.009 0.000 0.310 147 V C -0.843 175.495 176.094 0.408 0.000 1.234 147 V CA -0.692 61.761 62.300 0.255 0.000 1.065 147 V CB 1.631 33.582 31.823 0.213 0.000 1.088 147 V HN -0.064 nan 8.190 nan 0.000 0.451 148 A N 0.374 123.402 122.820 0.347 0.000 2.354 148 A HA 0.968 5.282 4.320 -0.009 0.000 0.321 148 A C -0.225 177.554 177.584 0.324 0.000 1.125 148 A CA -0.561 51.651 52.037 0.292 0.000 0.799 148 A CB 1.755 20.834 19.000 0.133 0.000 1.293 148 A HN 1.168 nan 8.150 nan 0.000 0.452 149 S N -0.508 115.288 115.700 0.159 0.000 2.570 149 S HA 0.716 5.181 4.470 -0.009 0.000 0.286 149 S C 0.114 174.761 174.600 0.078 0.000 1.099 149 S CA -0.053 58.249 58.200 0.171 0.000 0.913 149 S CB 1.744 65.097 63.200 0.255 0.000 1.085 149 S HN 1.506 nan 8.310 nan 0.000 0.480 150 A N 1.819 124.696 122.820 0.096 0.000 2.483 150 A HA 0.453 4.768 4.320 -0.009 0.000 0.238 150 A C 0.699 178.337 177.584 0.089 0.000 1.070 150 A CA 0.105 52.192 52.037 0.082 0.000 0.770 150 A CB -0.525 18.522 19.000 0.078 0.000 1.008 150 A HN 0.995 nan 8.150 nan 0.000 0.497 151 N N -0.867 117.898 118.700 0.108 0.000 2.948 151 N HA -0.144 4.590 4.740 -0.009 0.000 0.239 151 N C -0.145 175.492 175.510 0.212 0.000 0.954 151 N CA 2.015 55.158 53.050 0.155 0.000 0.941 151 N CB -1.089 37.465 38.487 0.111 0.000 1.101 151 N HN 0.778 nan 8.380 nan 0.000 0.579 152 K N -0.198 120.288 120.400 0.143 0.000 3.045 152 K HA 0.264 4.578 4.320 -0.009 0.000 0.211 152 K C 1.088 177.749 176.600 0.102 0.000 1.141 152 K CA 0.453 56.823 56.287 0.138 0.000 1.036 152 K CB 0.485 32.961 32.500 -0.040 0.000 0.851 152 K HN 0.311 nan 8.250 nan 0.000 0.462 153 S N 0.112 115.847 115.700 0.059 0.000 2.359 153 S HA -0.222 4.242 4.470 -0.009 0.000 0.224 153 S C 2.216 176.802 174.600 -0.023 0.000 1.035 153 S CA 1.188 59.389 58.200 0.002 0.000 1.018 153 S CB -0.183 63.008 63.200 -0.015 0.000 0.876 153 S HN 0.351 nan 8.310 nan 0.000 0.448 154 A N 0.442 123.111 122.820 -0.251 0.000 1.930 154 A HA 0.021 4.336 4.320 -0.009 0.000 0.217 154 A C 2.089 179.532 177.584 -0.236 0.000 1.175 154 A CA 1.425 53.188 52.037 -0.456 0.000 0.627 154 A CB -1.124 17.587 19.000 -0.483 0.000 0.815 154 A HN 0.661 nan 8.150 nan 0.000 0.443 155 Y N 0.313 120.541 120.300 -0.120 0.000 2.220 155 Y HA -0.125 4.420 4.550 -0.008 0.000 0.291 155 Y C 2.348 178.220 175.900 -0.047 0.000 1.129 155 Y CA 1.854 59.924 58.100 -0.050 0.000 1.161 155 Y CB -0.143 38.338 38.460 0.036 0.000 0.997 155 Y HN 0.065 nan 8.280 nan 0.000 0.522 156 V N 0.427 120.422 119.914 0.136 0.000 2.343 156 V HA -0.331 3.783 4.120 -0.009 0.000 0.247 156 V C 2.652 178.765 176.094 0.032 0.000 1.051 156 V CA 1.775 64.139 62.300 0.106 0.000 1.036 156 V CB -1.569 30.284 31.823 0.049 0.000 0.654 156 V HN 0.559 nan 8.190 nan 0.000 0.451 157 A N 0.137 122.917 122.820 -0.066 0.000 1.883 157 A HA -0.175 4.139 4.320 -0.009 0.000 0.217 157 A C 2.450 179.968 177.584 -0.109 0.000 1.186 157 A CA 2.342 54.326 52.037 -0.089 0.000 0.624 157 A CB -0.921 18.035 19.000 -0.074 0.000 0.822 157 A HN 0.584 nan 8.150 nan 0.000 0.444 158 A N -0.574 122.113 122.820 -0.222 0.000 1.908 158 A HA -0.161 4.154 4.320 -0.009 0.000 0.218 158 A C 2.106 179.581 177.584 -0.183 0.000 1.181 158 A CA 1.887 53.780 52.037 -0.241 0.000 0.627 158 A CB -0.344 18.469 19.000 -0.312 0.000 0.818 158 A HN 0.370 nan 8.150 nan 0.000 0.445 159 K N -0.838 119.441 120.400 -0.202 0.000 2.103 159 K HA -0.094 4.220 4.320 -0.009 0.000 0.204 159 K C 1.835 178.389 176.600 -0.076 0.000 1.052 159 K CA 1.598 57.772 56.287 -0.189 0.000 0.945 159 K CB -0.635 31.707 32.500 -0.262 0.000 0.722 159 K HN 0.679 nan 8.250 nan 0.000 0.443 160 H N 0.027 119.037 119.070 -0.099 0.000 2.352 160 H HA -0.071 4.480 4.556 -0.009 0.000 0.299 160 H C 2.092 177.394 175.328 -0.044 0.000 1.097 160 H CA 1.881 57.897 56.048 -0.054 0.000 1.311 160 H CB -0.533 29.211 29.762 -0.029 0.000 1.377 160 H HN 0.374 nan 8.280 nan 0.000 0.504 161 G N -0.290 108.547 108.800 0.062 0.000 2.422 161 G HA2 -0.216 3.738 3.960 -0.009 0.000 0.218 161 G HA3 -0.216 3.738 3.960 -0.009 0.000 0.218 161 G C 1.810 176.730 174.900 0.034 0.000 1.146 161 G CA 1.161 46.277 45.100 0.026 0.000 0.769 161 G HN 0.310 nan 8.290 nan 0.000 0.547 162 V N 0.387 120.291 119.914 -0.016 0.000 2.358 162 V HA -0.147 3.968 4.120 -0.009 0.000 0.246 162 V C 2.999 179.122 176.094 0.049 0.000 1.047 162 V CA 1.325 63.629 62.300 0.006 0.000 1.035 162 V CB -0.242 31.543 31.823 -0.064 0.000 0.658 162 V HN 0.249 nan 8.190 nan 0.000 0.452 163 V N 1.013 120.917 119.914 -0.017 0.000 2.287 163 V HA -0.222 3.893 4.120 -0.009 0.000 0.248 163 V C 2.650 178.745 176.094 0.001 0.000 1.053 163 V CA 2.361 64.639 62.300 -0.037 0.000 1.027 163 V CB -1.443 30.311 31.823 -0.115 0.000 0.646 163 V HN 0.609 nan 8.190 nan 0.000 0.447 164 G N -1.148 107.667 108.800 0.025 0.000 2.421 164 G HA2 -0.323 3.632 3.960 -0.009 0.000 0.216 164 G HA3 -0.323 3.632 3.960 -0.009 0.000 0.216 164 G C 1.589 176.515 174.900 0.042 0.000 1.171 164 G CA 1.016 46.134 45.100 0.029 0.000 0.775 164 G HN 0.483 nan 8.290 nan 0.000 0.543 165 F N 2.032 121.956 119.950 -0.043 0.000 2.171 165 F HA -0.091 4.433 4.527 -0.005 0.000 0.300 165 F C 2.881 178.663 175.800 -0.030 0.000 1.090 165 F CA 2.044 60.022 58.000 -0.036 0.000 1.293 165 F CB -0.373 38.609 39.000 -0.030 0.000 1.013 165 F HN 0.109 nan 8.300 nan 0.000 0.486 166 T N 0.625 115.233 114.554 0.091 0.000 2.684 166 T HA -0.231 4.114 4.350 -0.009 0.000 0.267 166 T C 1.890 176.527 174.700 -0.104 0.000 1.036 166 T CA 1.935 64.035 62.100 -0.001 0.000 1.148 166 T CB -0.254 68.627 68.868 0.023 0.000 0.863 166 T HN 0.273 nan 8.240 nan 0.000 0.436 167 K N 0.517 120.863 120.400 -0.089 0.000 2.057 167 K HA -0.049 4.265 4.320 -0.009 0.000 0.207 167 K C 2.338 178.852 176.600 -0.143 0.000 1.049 167 K CA 1.026 57.255 56.287 -0.097 0.000 0.931 167 K CB -0.496 31.963 32.500 -0.068 0.000 0.714 167 K HN 0.151 nan 8.250 nan 0.000 0.440 168 V N 1.483 121.274 119.914 -0.205 0.000 2.343 168 V HA -0.260 3.854 4.120 -0.009 0.000 0.247 168 V C 2.167 178.089 176.094 -0.286 0.000 1.051 168 V CA 2.164 64.315 62.300 -0.249 0.000 1.036 168 V CB -0.753 30.880 31.823 -0.316 0.000 0.654 168 V HN 0.413 nan 8.190 nan 0.000 0.451 169 T N 0.528 114.845 114.554 -0.395 0.000 2.684 169 T HA -0.218 4.127 4.350 -0.009 0.000 0.267 169 T C 2.070 176.664 174.700 -0.177 0.000 1.036 169 T CA 1.780 63.695 62.100 -0.309 0.000 1.148 169 T CB -0.483 68.217 68.868 -0.279 0.000 0.863 169 T HN 0.590 nan 8.240 nan 0.000 0.436 170 A N 1.134 123.865 122.820 -0.149 0.000 1.902 170 A HA 0.016 4.331 4.320 -0.009 0.000 0.217 170 A C 2.316 179.840 177.584 -0.100 0.000 1.181 170 A CA 1.217 53.188 52.037 -0.110 0.000 0.623 170 A CB -0.824 18.120 19.000 -0.093 0.000 0.818 170 A HN 0.488 nan 8.150 nan 0.000 0.443 171 L N -0.871 120.290 121.223 -0.104 0.000 2.141 171 L HA -0.154 4.180 4.340 -0.009 0.000 0.209 171 L C 2.434 179.255 176.870 -0.082 0.000 1.094 171 L CA 1.357 56.146 54.840 -0.085 0.000 0.763 171 L CB -0.501 41.508 42.059 -0.082 0.000 0.908 171 L HN 0.463 nan 8.230 nan 0.000 0.437 172 E N -0.576 119.565 120.200 -0.098 0.000 2.285 172 E HA -0.119 4.225 4.350 -0.009 0.000 0.194 172 E C 1.587 178.144 176.600 -0.071 0.000 0.997 172 E CA 1.480 57.831 56.400 -0.082 0.000 0.845 172 E CB 0.130 29.774 29.700 -0.094 0.000 0.782 172 E HN 0.532 nan 8.360 nan 0.000 0.491 173 T N -2.137 112.369 114.554 -0.079 0.000 3.092 173 T HA 0.423 4.768 4.350 -0.009 0.000 0.258 173 T C 0.584 175.242 174.700 -0.070 0.000 1.031 173 T CA -0.235 61.821 62.100 -0.073 0.000 0.925 173 T CB 0.497 69.314 68.868 -0.085 0.000 1.036 173 T HN 0.049 nan 8.240 nan 0.000 0.544 174 A N 0.799 123.580 122.820 -0.065 0.000 2.520 174 A HA 0.545 4.860 4.320 -0.009 0.000 0.245 174 A C 1.740 179.294 177.584 -0.049 0.000 1.072 174 A CA 0.343 52.344 52.037 -0.059 0.000 0.761 174 A CB -1.038 17.930 19.000 -0.053 0.000 1.004 174 A HN 1.451 nan 8.150 nan 0.000 0.499 175 G N 1.466 110.237 108.800 -0.049 0.000 2.205 175 G HA2 -0.292 3.663 3.960 -0.009 0.000 0.261 175 G HA3 -0.292 3.663 3.960 -0.009 0.000 0.261 175 G C 0.612 175.491 174.900 -0.035 0.000 0.980 175 G CA 0.734 45.812 45.100 -0.037 0.000 0.632 175 G HN 0.826 nan 8.290 nan 0.000 0.533 176 Q N -0.199 119.574 119.800 -0.046 0.000 2.280 176 Q HA 0.409 4.744 4.340 -0.009 0.000 0.202 176 Q C 1.823 177.797 176.000 -0.043 0.000 0.903 176 Q CA 0.520 56.300 55.803 -0.038 0.000 0.948 176 Q CB 0.376 29.090 28.738 -0.041 0.000 1.058 176 Q HN 1.500 nan 8.270 nan 0.000 0.493 177 G N 1.299 110.065 108.800 -0.058 0.000 2.143 177 G HA2 -0.260 3.695 3.960 -0.009 0.000 0.249 177 G HA3 -0.260 3.695 3.960 -0.009 0.000 0.249 177 G C 0.009 174.777 174.900 -0.221 0.000 0.981 177 G CA -0.120 44.934 45.100 -0.077 0.000 0.665 177 G HN 0.333 nan 8.290 nan 0.000 0.528 178 I N 1.361 121.812 120.570 -0.198 0.000 2.465 178 I HA 0.596 4.761 4.170 -0.009 0.000 0.291 178 I C 0.478 176.472 176.117 -0.205 0.000 1.014 178 I CA -0.355 60.794 61.300 -0.251 0.000 1.093 178 I CB 2.326 40.227 38.000 -0.164 0.000 1.267 178 I HN 0.253 nan 8.210 nan 0.000 0.431 179 T N 2.338 116.754 114.554 -0.230 0.000 2.924 179 T HA 0.908 5.253 4.350 -0.009 0.000 0.291 179 T C -0.727 173.893 174.700 -0.134 0.000 1.045 179 T CA -0.884 61.118 62.100 -0.162 0.000 1.015 179 T CB 2.195 70.967 68.868 -0.159 0.000 1.103 179 T HN 0.709 nan 8.240 nan 0.000 0.496 180 A N 2.238 124.998 122.820 -0.101 0.000 2.381 180 A HA 0.776 5.091 4.320 -0.009 0.000 0.299 180 A C -0.857 176.693 177.584 -0.058 0.000 1.049 180 A CA -0.888 51.106 52.037 -0.072 0.000 0.715 180 A CB 0.999 19.957 19.000 -0.069 0.000 1.222 180 A HN 0.817 nan 8.150 nan 0.000 0.428 181 N N 0.100 118.775 118.700 -0.042 0.000 2.416 181 N HA 0.719 5.454 4.740 -0.009 0.000 0.276 181 N C -1.035 174.463 175.510 -0.020 0.000 1.261 181 N CA -0.389 52.642 53.050 -0.032 0.000 0.790 181 N CB 2.482 40.951 38.487 -0.031 0.000 1.554 181 N HN 0.856 nan 8.380 nan 0.000 0.481 182 A N 1.340 124.146 122.820 -0.024 0.000 2.304 182 A HA 0.599 4.914 4.320 -0.009 0.000 0.314 182 A C -0.162 177.402 177.584 -0.035 0.000 1.187 182 A CA -0.593 51.427 52.037 -0.029 0.000 0.810 182 A CB 0.233 19.209 19.000 -0.041 0.000 1.183 182 A HN 0.601 nan 8.150 nan 0.000 0.487 183 I N 1.555 122.108 120.570 -0.028 0.000 2.441 183 I HA 0.157 4.322 4.170 -0.009 0.000 0.287 183 I C -0.375 175.704 176.117 -0.063 0.000 1.049 183 I CA -0.124 61.158 61.300 -0.029 0.000 1.381 183 I CB 1.118 39.114 38.000 -0.007 0.000 1.409 183 I HN 0.550 nan 8.210 nan 0.000 0.523 184 C N 7.923 127.170 119.300 -0.089 0.000 2.439 184 C HA 0.357 4.811 4.460 -0.009 0.000 0.298 184 C C -2.240 172.645 174.990 -0.176 0.000 1.094 184 C CA -1.568 57.359 59.018 -0.152 0.000 1.609 184 C CB -0.411 27.217 27.740 -0.187 0.000 1.723 184 C HN 0.465 nan 8.230 nan 0.000 0.423 185 P HA 0.314 nan 4.420 nan 0.000 0.278 185 P C 0.520 177.663 177.300 -0.260 0.000 1.238 185 P CA 0.520 63.549 63.100 -0.119 0.000 0.794 185 P CB 0.797 32.483 31.700 -0.023 0.000 0.955 186 G N 0.724 109.416 108.800 -0.180 0.000 2.504 186 G HA2 0.164 4.119 3.960 -0.009 0.000 0.257 186 G HA3 0.164 4.119 3.960 -0.009 0.000 0.257 186 G C -1.001 173.947 174.900 0.079 0.000 1.451 186 G CA -0.890 44.102 45.100 -0.180 0.000 1.059 186 G HN 0.427 nan 8.290 nan 0.000 0.550 187 W N -0.688 120.852 121.300 0.400 0.000 2.264 187 W HA 0.418 5.074 4.660 -0.008 0.000 0.331 187 W C -0.252 176.518 176.519 0.418 0.000 1.364 187 W CA -0.594 56.989 57.345 0.396 0.000 1.253 187 W CB 0.600 30.302 29.460 0.404 0.000 1.215 187 W HN 0.049 nan 8.180 nan 0.000 0.561 188 V N 4.456 124.734 119.914 0.606 0.000 2.588 188 V HA 0.301 4.416 4.120 -0.009 0.000 0.304 188 V C 0.244 176.438 176.094 0.167 0.000 1.042 188 V CA -1.454 61.062 62.300 0.361 0.000 0.877 188 V CB 1.675 33.627 31.823 0.215 0.000 0.996 188 V HN 0.492 nan 8.190 nan 0.000 0.425 189 R N 3.003 123.398 120.500 -0.175 0.000 4.164 189 R HA 0.217 4.551 4.340 -0.009 0.000 0.195 189 R C 0.528 176.722 176.300 -0.176 0.000 1.712 189 R CA 0.022 55.871 56.100 -0.419 0.000 1.457 189 R CB -0.186 29.513 30.300 -1.002 0.000 1.387 189 R HN 0.978 nan 8.270 nan 0.000 0.785 190 T N -2.017 112.512 114.554 -0.043 0.000 2.884 190 T HA 0.357 4.702 4.350 -0.009 0.000 0.277 190 T C -1.793 172.903 174.700 -0.007 0.000 0.976 190 T CA -1.899 60.196 62.100 -0.009 0.000 0.956 190 T CB 1.550 70.444 68.868 0.044 0.000 1.113 190 T HN -0.008 nan 8.240 nan 0.000 0.554 191 P HA -0.013 nan 4.420 nan 0.000 0.218 191 P C 1.771 179.090 177.300 0.032 0.000 1.148 191 P CA 0.506 63.614 63.100 0.012 0.000 0.822 191 P CB -0.092 31.622 31.700 0.024 0.000 0.784 192 L N -0.988 120.273 121.223 0.062 0.000 2.081 192 L HA -0.180 4.154 4.340 -0.009 0.000 0.212 192 L C 1.940 178.862 176.870 0.087 0.000 1.080 192 L CA 1.683 56.575 54.840 0.087 0.000 0.754 192 L CB -0.383 41.751 42.059 0.125 0.000 0.893 192 L HN -0.134 nan 8.230 nan 0.000 0.433 193 V N -1.191 118.773 119.914 0.084 0.000 2.685 193 V HA -0.115 4.000 4.120 -0.009 0.000 0.244 193 V C 2.284 178.353 176.094 -0.042 0.000 1.054 193 V CA 1.179 63.515 62.300 0.060 0.000 1.076 193 V CB 0.203 32.108 31.823 0.136 0.000 0.725 193 V HN 0.386 nan 8.190 nan 0.000 0.467 194 E N 1.188 121.360 120.200 -0.046 0.000 2.085 194 E HA -0.275 4.070 4.350 -0.009 0.000 0.194 194 E C 2.159 178.730 176.600 -0.048 0.000 0.994 194 E CA 1.787 58.148 56.400 -0.065 0.000 0.801 194 E CB -0.290 29.374 29.700 -0.060 0.000 0.743 194 E HN 0.549 nan 8.360 nan 0.000 0.453 195 K N -0.024 120.361 120.400 -0.025 0.000 2.074 195 K HA -0.257 4.057 4.320 -0.009 0.000 0.209 195 K C 2.060 178.640 176.600 -0.033 0.000 1.048 195 K CA 1.917 58.193 56.287 -0.020 0.000 0.926 195 K CB -0.075 32.425 32.500 -0.001 0.000 0.713 195 K HN 0.221 nan 8.250 nan 0.000 0.444 196 Q N 0.112 119.887 119.800 -0.041 0.000 2.245 196 Q HA -0.031 4.303 4.340 -0.009 0.000 0.201 196 Q C 2.153 178.097 176.000 -0.094 0.000 0.955 196 Q CA 1.096 56.863 55.803 -0.059 0.000 0.870 196 Q CB 0.014 28.723 28.738 -0.050 0.000 0.945 196 Q HN 0.384 nan 8.270 nan 0.000 0.461 197 I N 0.417 120.920 120.570 -0.111 0.000 2.142 197 I HA -0.277 3.888 4.170 -0.009 0.000 0.240 197 I C 2.232 178.309 176.117 -0.066 0.000 1.078 197 I CA 0.982 62.219 61.300 -0.104 0.000 1.343 197 I CB -0.295 37.649 38.000 -0.093 0.000 1.046 197 I HN 0.086 nan 8.210 nan 0.000 0.405 198 S N 0.826 116.494 115.700 -0.053 0.000 2.365 198 S HA -0.236 4.229 4.470 -0.009 0.000 0.225 198 S C 2.262 176.840 174.600 -0.035 0.000 1.039 198 S CA 1.521 59.698 58.200 -0.038 0.000 1.033 198 S CB -0.469 62.713 63.200 -0.031 0.000 0.887 198 S HN 0.561 nan 8.310 nan 0.000 0.447 199 A N 1.095 123.892 122.820 -0.038 0.000 1.908 199 A HA -0.078 4.237 4.320 -0.009 0.000 0.218 199 A C 2.140 179.704 177.584 -0.032 0.000 1.181 199 A CA 1.535 53.552 52.037 -0.034 0.000 0.627 199 A CB -0.696 18.282 19.000 -0.036 0.000 0.818 199 A HN 0.426 nan 8.150 nan 0.000 0.445 200 L N -0.492 120.706 121.223 -0.041 0.000 2.093 200 L HA 0.031 4.366 4.340 -0.009 0.000 0.208 200 L C 2.649 179.499 176.870 -0.033 0.000 1.085 200 L CA 1.974 56.791 54.840 -0.038 0.000 0.755 200 L CB -0.667 41.359 42.059 -0.054 0.000 0.904 200 L HN 0.332 nan 8.230 nan 0.000 0.435 201 A N -0.565 122.234 122.820 -0.034 0.000 1.933 201 A HA -0.263 4.052 4.320 -0.009 0.000 0.218 201 A C 2.254 179.825 177.584 -0.021 0.000 1.175 201 A CA 1.727 53.748 52.037 -0.027 0.000 0.628 201 A CB -0.670 18.314 19.000 -0.027 0.000 0.814 201 A HN 0.626 nan 8.150 nan 0.000 0.444 202 E N 0.233 120.420 120.200 -0.021 0.000 2.031 202 E HA -0.254 4.090 4.350 -0.009 0.000 0.193 202 E C 2.036 178.627 176.600 -0.015 0.000 0.994 202 E CA 1.762 58.151 56.400 -0.017 0.000 0.800 202 E CB -0.250 29.439 29.700 -0.017 0.000 0.752 202 E HN 0.571 nan 8.360 nan 0.000 0.447 203 K N -0.212 120.178 120.400 -0.016 0.000 2.074 203 K HA -0.196 4.119 4.320 -0.009 0.000 0.209 203 K C 1.270 177.863 176.600 -0.012 0.000 1.048 203 K CA 1.923 58.202 56.287 -0.013 0.000 0.926 203 K CB -0.047 32.445 32.500 -0.013 0.000 0.713 203 K HN 0.120 nan 8.250 nan 0.000 0.444 204 N N -0.885 117.807 118.700 -0.014 0.000 2.325 204 N HA 0.101 4.836 4.740 -0.009 0.000 0.182 204 N C 0.393 175.896 175.510 -0.012 0.000 1.088 204 N CA 0.890 53.932 53.050 -0.013 0.000 0.879 204 N CB 1.063 39.540 38.487 -0.017 0.000 0.983 204 N HN 0.428 nan 8.380 nan 0.000 0.471 205 G N 0.443 109.236 108.800 -0.013 0.000 2.179 205 G HA2 -0.258 3.697 3.960 -0.009 0.000 0.257 205 G HA3 -0.258 3.697 3.960 -0.009 0.000 0.257 205 G C 0.232 175.125 174.900 -0.012 0.000 1.010 205 G CA 0.880 45.973 45.100 -0.011 0.000 0.736 205 G HN 0.377 nan 8.290 nan 0.000 0.513 206 V N -2.459 117.447 119.914 -0.014 0.000 3.211 206 V HA 0.828 4.942 4.120 -0.009 0.000 0.319 206 V C 0.718 176.804 176.094 -0.014 0.000 1.096 206 V CA -0.700 61.591 62.300 -0.014 0.000 1.029 206 V CB 1.677 33.491 31.823 -0.015 0.000 1.137 206 V HN 0.418 nan 8.190 nan 0.000 0.453 207 D N 0.585 120.978 120.400 -0.013 0.000 2.371 207 D HA 0.031 4.666 4.640 -0.009 0.000 0.242 207 D C 0.735 177.026 176.300 -0.015 0.000 1.218 207 D CA -0.231 53.761 54.000 -0.012 0.000 0.945 207 D CB 1.445 42.239 40.800 -0.009 0.000 1.137 207 D HN 0.621 nan 8.370 nan 0.000 0.464 208 Q N -0.211 119.579 119.800 -0.015 0.000 2.112 208 Q HA -0.215 4.120 4.340 -0.009 0.000 0.206 208 Q C 1.683 177.676 176.000 -0.013 0.000 0.987 208 Q CA 1.807 57.599 55.803 -0.019 0.000 0.858 208 Q CB -0.055 28.670 28.738 -0.021 0.000 0.905 208 Q HN 0.451 nan 8.270 nan 0.000 0.420 209 E N -0.895 119.302 120.200 -0.005 0.000 2.152 209 E HA -0.087 4.258 4.350 -0.009 0.000 0.192 209 E C 2.010 178.613 176.600 0.004 0.000 0.983 209 E CA 1.441 57.846 56.400 0.009 0.000 0.818 209 E CB -0.407 29.300 29.700 0.012 0.000 0.758 209 E HN 0.397 nan 8.360 nan 0.000 0.467 210 T N 1.275 115.825 114.554 -0.007 0.000 2.746 210 T HA -0.098 4.247 4.350 -0.009 0.000 0.267 210 T C 1.947 176.633 174.700 -0.024 0.000 1.039 210 T CA 1.491 63.582 62.100 -0.014 0.000 1.142 210 T CB -0.187 68.672 68.868 -0.014 0.000 0.866 210 T HN 0.272 nan 8.240 nan 0.000 0.444 211 A N 1.486 124.290 122.820 -0.027 0.000 1.902 211 A HA 0.162 4.477 4.320 -0.009 0.000 0.217 211 A C 2.653 180.204 177.584 -0.055 0.000 1.181 211 A CA 1.817 53.828 52.037 -0.043 0.000 0.623 211 A CB -1.130 17.844 19.000 -0.044 0.000 0.818 211 A HN 0.500 nan 8.150 nan 0.000 0.443 212 A N -0.100 122.706 122.820 -0.023 0.000 1.883 212 A HA -0.202 4.113 4.320 -0.009 0.000 0.217 212 A C 2.252 179.817 177.584 -0.031 0.000 1.186 212 A CA 1.645 53.695 52.037 0.022 0.000 0.624 212 A CB -0.520 18.555 19.000 0.125 0.000 0.822 212 A HN 0.544 nan 8.150 nan 0.000 0.444 213 R N -0.789 119.693 120.500 -0.030 0.000 2.096 213 R HA -0.152 4.183 4.340 -0.009 0.000 0.235 213 R C 2.302 178.546 176.300 -0.093 0.000 1.127 213 R CA 1.492 57.552 56.100 -0.067 0.000 0.968 213 R CB -0.252 30.026 30.300 -0.037 0.000 0.861 213 R HN 0.829 nan 8.270 nan 0.000 0.440 214 E N 1.042 121.194 120.200 -0.080 0.000 2.072 214 E HA -0.173 4.171 4.350 -0.009 0.000 0.190 214 E C 2.047 178.587 176.600 -0.101 0.000 0.982 214 E CA 0.611 56.966 56.400 -0.075 0.000 0.803 214 E CB -0.004 29.661 29.700 -0.057 0.000 0.755 214 E HN 0.234 nan 8.360 nan 0.000 0.453 215 L N 0.738 121.869 121.223 -0.153 0.000 2.042 215 L HA -0.180 4.154 4.340 -0.009 0.000 0.210 215 L C 2.322 179.055 176.870 -0.229 0.000 1.076 215 L CA 1.217 55.909 54.840 -0.246 0.000 0.749 215 L CB -0.167 41.630 42.059 -0.436 0.000 0.893 215 L HN 0.240 nan 8.230 nan 0.000 0.432 216 L N -1.103 119.953 121.223 -0.279 0.000 1.994 216 L HA -0.222 4.113 4.340 -0.009 0.000 0.208 216 L C 2.804 179.617 176.870 -0.095 0.000 1.071 216 L CA 1.639 56.358 54.840 -0.202 0.000 0.745 216 L CB -0.637 41.194 42.059 -0.381 0.000 0.892 216 L HN 0.375 nan 8.230 nan 0.000 0.431 217 S N -0.534 115.101 115.700 -0.108 0.000 2.399 217 S HA -0.267 4.198 4.470 -0.009 0.000 0.231 217 S C 1.902 176.447 174.600 -0.090 0.000 1.022 217 S CA 1.696 59.844 58.200 -0.088 0.000 0.983 217 S CB -0.199 62.958 63.200 -0.071 0.000 0.803 217 S HN 0.453 nan 8.310 nan 0.000 0.480 218 E N -0.400 119.752 120.200 -0.080 0.000 2.153 218 E HA -0.133 4.211 4.350 -0.009 0.000 0.194 218 E C 1.508 177.984 176.600 -0.207 0.000 0.988 218 E CA 0.972 57.316 56.400 -0.093 0.000 0.811 218 E CB 0.097 29.773 29.700 -0.040 0.000 0.746 218 E HN 0.304 nan 8.360 nan 0.000 0.466 219 K N -0.519 119.707 120.400 -0.291 0.000 2.436 219 K HA 0.126 4.440 4.320 -0.009 0.000 0.198 219 K C 0.220 176.422 176.600 -0.664 0.000 1.174 219 K CA 0.160 55.956 56.287 -0.817 0.000 0.951 219 K CB 0.893 32.478 32.500 -1.524 0.000 1.040 219 K HN 0.010 nan 8.250 nan 0.000 0.536 220 Q N 1.143 120.785 119.800 -0.263 0.000 2.558 220 Q HA 0.213 4.548 4.340 -0.009 0.000 0.252 220 Q C -2.282 173.688 176.000 -0.050 0.000 1.015 220 Q CA -1.875 53.882 55.803 -0.075 0.000 0.720 220 Q CB 1.726 30.500 28.738 0.058 0.000 1.215 220 Q HN -0.180 nan 8.270 nan 0.000 0.500 221 P HA -0.261 nan 4.420 nan 0.000 0.217 221 P C 1.141 178.429 177.300 -0.020 0.000 1.151 221 P CA 1.743 64.826 63.100 -0.030 0.000 0.849 221 P CB 0.221 31.914 31.700 -0.012 0.000 0.787 222 S N -0.594 115.103 115.700 -0.006 0.000 2.442 222 S HA -0.141 4.324 4.470 -0.009 0.000 0.236 222 S C 1.299 175.885 174.600 -0.024 0.000 1.007 222 S CA 0.939 59.136 58.200 -0.004 0.000 0.965 222 S CB -1.375 61.833 63.200 0.014 0.000 0.773 222 S HN 0.137 nan 8.310 nan 0.000 0.504 223 L N -0.781 120.412 121.223 -0.051 0.000 4.232 223 L HA -0.223 4.112 4.340 -0.009 0.000 0.415 223 L C -0.360 176.445 176.870 -0.109 0.000 1.168 223 L CA 0.681 55.467 54.840 -0.091 0.000 0.966 223 L CB -2.306 39.715 42.059 -0.063 0.000 2.052 223 L HN 0.546 nan 8.230 nan 0.000 0.887 224 Q N -0.626 119.125 119.800 -0.082 0.000 2.353 224 Q HA 0.589 4.923 4.340 -0.009 0.000 0.268 224 Q C -0.538 175.445 176.000 -0.029 0.000 1.045 224 Q CA -0.776 55.009 55.803 -0.030 0.000 0.811 224 Q CB 1.838 30.598 28.738 0.037 0.000 1.305 224 Q HN 0.028 nan 8.270 nan 0.000 0.447 225 F N 0.878 120.892 119.950 0.106 0.000 2.518 225 F HA 0.089 4.610 4.527 -0.009 0.000 0.359 225 F C 0.545 176.417 175.800 0.119 0.000 1.118 225 F CA -0.449 57.636 58.000 0.142 0.000 1.287 225 F CB 0.603 39.671 39.000 0.113 0.000 1.132 225 F HN 0.211 nan 8.300 nan 0.000 0.587 226 V N 1.985 122.106 119.914 0.346 0.000 2.811 226 V HA 0.181 4.296 4.120 -0.009 0.000 0.302 226 V C 0.370 176.588 176.094 0.207 0.000 1.063 226 V CA -0.401 62.032 62.300 0.222 0.000 1.088 226 V CB 1.169 33.099 31.823 0.180 0.000 0.982 226 V HN 0.880 nan 8.190 nan 0.000 0.485 227 T N 1.742 116.378 114.554 0.136 0.000 2.925 227 T HA 0.437 4.782 4.350 -0.009 0.000 0.285 227 T C -2.032 172.715 174.700 0.077 0.000 1.021 227 T CA -2.146 60.014 62.100 0.100 0.000 1.042 227 T CB 1.960 70.875 68.868 0.079 0.000 1.037 227 T HN 0.380 nan 8.240 nan 0.000 0.481 228 P HA -0.073 nan 4.420 nan 0.000 0.218 228 P C 1.092 178.419 177.300 0.045 0.000 1.148 228 P CA 1.004 64.134 63.100 0.050 0.000 0.822 228 P CB 0.113 31.837 31.700 0.040 0.000 0.784 229 E N -0.533 119.694 120.200 0.044 0.000 2.077 229 E HA -0.187 4.157 4.350 -0.009 0.000 0.193 229 E C 2.139 178.764 176.600 0.041 0.000 0.989 229 E CA 1.191 57.615 56.400 0.040 0.000 0.800 229 E CB -0.802 28.921 29.700 0.039 0.000 0.746 229 E HN 0.366 nan 8.360 nan 0.000 0.452 230 Q N 0.012 119.840 119.800 0.046 0.000 2.050 230 Q HA -0.105 4.230 4.340 -0.009 0.000 0.202 230 Q C 2.218 178.245 176.000 0.044 0.000 0.980 230 Q CA 1.150 56.979 55.803 0.044 0.000 0.840 230 Q CB -0.168 28.600 28.738 0.050 0.000 0.898 230 Q HN 0.278 nan 8.270 nan 0.000 0.424 231 L N -0.356 120.895 121.223 0.047 0.000 2.093 231 L HA -0.108 4.227 4.340 -0.009 0.000 0.208 231 L C 2.394 179.290 176.870 0.043 0.000 1.085 231 L CA 0.992 55.858 54.840 0.044 0.000 0.755 231 L CB -0.834 41.252 42.059 0.044 0.000 0.904 231 L HN 0.361 nan 8.230 nan 0.000 0.435 232 G N 0.011 108.834 108.800 0.039 0.000 2.446 232 G HA2 -0.238 3.716 3.960 -0.009 0.000 0.217 232 G HA3 -0.238 3.716 3.960 -0.009 0.000 0.217 232 G C 1.598 176.523 174.900 0.043 0.000 1.168 232 G CA 0.813 45.932 45.100 0.033 0.000 0.771 232 G HN 0.486 nan 8.290 nan 0.000 0.551 233 G N 0.003 108.831 108.800 0.047 0.000 2.422 233 G HA2 -0.134 3.820 3.960 -0.009 0.000 0.218 233 G HA3 -0.134 3.820 3.960 -0.009 0.000 0.218 233 G C 1.836 176.796 174.900 0.100 0.000 1.146 233 G CA 1.761 46.898 45.100 0.061 0.000 0.769 233 G HN 0.409 nan 8.290 nan 0.000 0.547 234 T N 1.509 116.117 114.554 0.090 0.000 2.812 234 T HA 0.105 4.450 4.350 -0.009 0.000 0.264 234 T C 2.841 177.632 174.700 0.152 0.000 1.042 234 T CA 1.297 63.477 62.100 0.133 0.000 1.140 234 T CB -0.325 68.593 68.868 0.084 0.000 0.870 234 T HN 0.360 nan 8.240 nan 0.000 0.445 235 A N 1.173 124.046 122.820 0.087 0.000 1.883 235 A HA -0.068 4.246 4.320 -0.009 0.000 0.217 235 A C 2.583 180.201 177.584 0.056 0.000 1.186 235 A CA 1.399 53.470 52.037 0.057 0.000 0.624 235 A CB -1.145 17.876 19.000 0.035 0.000 0.822 235 A HN 0.335 nan 8.150 nan 0.000 0.444 236 V N -1.059 118.898 119.914 0.072 0.000 2.332 236 V HA -0.267 3.847 4.120 -0.009 0.000 0.248 236 V C 2.293 178.442 176.094 0.090 0.000 1.055 236 V CA 2.286 64.626 62.300 0.067 0.000 1.038 236 V CB -0.930 30.931 31.823 0.064 0.000 0.651 236 V HN 0.669 nan 8.190 nan 0.000 0.450 237 F N 0.465 120.422 119.950 0.011 0.000 2.102 237 F HA -0.159 4.363 4.527 -0.008 0.000 0.298 237 F C 2.029 177.838 175.800 0.015 0.000 1.105 237 F CA 1.673 59.681 58.000 0.013 0.000 1.239 237 F CB -0.393 38.611 39.000 0.008 0.000 0.991 237 F HN 0.037 nan 8.300 nan 0.000 0.474 238 L N 0.129 121.216 121.223 -0.226 0.000 2.191 238 L HA -0.175 4.159 4.340 -0.009 0.000 0.212 238 L C 2.619 179.354 176.870 -0.225 0.000 1.103 238 L CA 1.064 55.723 54.840 -0.302 0.000 0.769 238 L CB -1.092 40.916 42.059 -0.085 0.000 0.908 238 L HN 0.291 nan 8.230 nan 0.000 0.438 239 A N -0.489 122.264 122.820 -0.111 0.000 2.167 239 A HA -0.010 4.305 4.320 -0.009 0.000 0.214 239 A C 1.468 179.056 177.584 0.006 0.000 1.151 239 A CA 0.681 52.708 52.037 -0.016 0.000 0.735 239 A CB -0.370 18.651 19.000 0.035 0.000 0.802 239 A HN 0.460 nan 8.150 nan 0.000 0.467 240 S N -0.490 115.144 115.700 -0.110 0.000 2.645 240 S HA 0.213 4.678 4.470 -0.009 0.000 0.266 240 S C 0.252 174.812 174.600 -0.068 0.000 1.258 240 S CA -0.105 58.051 58.200 -0.073 0.000 0.990 240 S CB 0.699 63.849 63.200 -0.084 0.000 0.967 240 S HN 0.269 nan 8.310 nan 0.000 0.556 241 D N 0.949 121.341 120.400 -0.013 0.000 2.269 241 D HA 0.058 4.693 4.640 -0.009 0.000 0.208 241 D C 2.065 178.346 176.300 -0.032 0.000 0.963 241 D CA 1.273 55.278 54.000 0.007 0.000 0.864 241 D CB -0.715 40.102 40.800 0.029 0.000 0.936 241 D HN 0.698 nan 8.370 nan 0.000 0.505 242 A N 0.900 123.693 122.820 -0.046 0.000 2.070 242 A HA -0.006 4.309 4.320 -0.009 0.000 0.220 242 A C 2.021 179.541 177.584 -0.107 0.000 1.159 242 A CA 1.602 53.630 52.037 -0.016 0.000 0.656 242 A CB -0.227 18.845 19.000 0.120 0.000 0.800 242 A HN 0.204 nan 8.150 nan 0.000 0.453 243 A N -0.987 121.657 122.820 -0.292 0.000 2.415 243 A HA 0.617 4.932 4.320 -0.009 0.000 0.248 243 A C 1.798 179.274 177.584 -0.181 0.000 1.299 243 A CA 0.817 52.648 52.037 -0.345 0.000 0.899 243 A CB -0.609 17.969 19.000 -0.703 0.000 0.997 243 A HN 0.801 nan 8.150 nan 0.000 0.506 244 A N -0.645 122.111 122.820 -0.107 0.000 2.019 244 A HA -0.113 4.201 4.320 -0.009 0.000 0.219 244 A C 1.711 179.253 177.584 -0.071 0.000 1.164 244 A CA 1.231 53.223 52.037 -0.075 0.000 0.644 244 A CB -0.100 18.885 19.000 -0.026 0.000 0.805 244 A HN 0.402 nan 8.150 nan 0.000 0.449 245 Q N -0.694 119.074 119.800 -0.053 0.000 2.188 245 Q HA 0.349 4.684 4.340 -0.009 0.000 0.212 245 Q C -0.533 175.444 176.000 -0.038 0.000 0.846 245 Q CA 0.096 55.874 55.803 -0.041 0.000 0.989 245 Q CB 0.312 29.038 28.738 -0.020 0.000 1.114 245 Q HN 0.664 nan 8.270 nan 0.000 0.488 246 I N 1.025 121.562 120.570 -0.055 0.000 2.291 246 I HA 0.223 4.388 4.170 -0.009 0.000 0.292 246 I C 0.048 176.129 176.117 -0.060 0.000 1.064 246 I CA 0.011 61.287 61.300 -0.040 0.000 1.269 246 I CB 1.176 39.157 38.000 -0.031 0.000 1.418 246 I HN -0.215 nan 8.210 nan 0.000 0.485 247 T N 3.631 118.155 114.554 -0.050 0.000 2.982 247 T HA 0.518 4.863 4.350 -0.009 0.000 0.321 247 T C 0.304 174.972 174.700 -0.054 0.000 1.229 247 T CA 0.224 62.287 62.100 -0.062 0.000 1.044 247 T CB 1.435 70.258 68.868 -0.076 0.000 1.184 247 T HN 0.904 nan 8.240 nan 0.000 0.477 248 G N 2.294 111.059 108.800 -0.059 0.000 2.198 248 G HA2 -0.165 3.789 3.960 -0.009 0.000 0.260 248 G HA3 -0.165 3.789 3.960 -0.009 0.000 0.260 248 G C 0.192 175.065 174.900 -0.045 0.000 1.025 248 G CA 0.752 45.818 45.100 -0.057 0.000 0.769 248 G HN 1.001 nan 8.290 nan 0.000 0.507 249 T N -0.747 113.784 114.554 -0.038 0.000 2.864 249 T HA 0.796 5.140 4.350 -0.009 0.000 0.289 249 T C 0.366 175.047 174.700 -0.031 0.000 1.082 249 T CA 0.588 62.670 62.100 -0.031 0.000 1.009 249 T CB 1.540 70.397 68.868 -0.018 0.000 1.234 249 T HN 0.934 nan 8.240 nan 0.000 0.526 250 T N -0.260 114.273 114.554 -0.035 0.000 2.895 250 T HA 0.728 5.072 4.350 -0.009 0.000 0.283 250 T C -0.824 173.860 174.700 -0.028 0.000 1.014 250 T CA -0.665 61.409 62.100 -0.044 0.000 1.037 250 T CB 1.274 70.098 68.868 -0.073 0.000 1.006 250 T HN 0.322 nan 8.240 nan 0.000 0.468 251 V N 2.725 122.625 119.914 -0.023 0.000 2.349 251 V HA 0.396 4.511 4.120 -0.009 0.000 0.284 251 V C 0.134 176.208 176.094 -0.033 0.000 1.014 251 V CA -0.777 61.519 62.300 -0.007 0.000 0.826 251 V CB 1.345 33.189 31.823 0.034 0.000 1.009 251 V HN 1.081 nan 8.190 nan 0.000 0.431 252 S N 3.896 119.568 115.700 -0.047 0.000 2.465 252 S HA 0.442 4.907 4.470 -0.009 0.000 0.279 252 S C 0.029 174.601 174.600 -0.047 0.000 1.201 252 S CA -0.361 57.795 58.200 -0.073 0.000 1.053 252 S CB 1.190 64.341 63.200 -0.083 0.000 0.953 252 S HN 0.496 nan 8.310 nan 0.000 0.488 253 V N 4.447 124.331 119.914 -0.050 0.000 2.266 253 V HA 0.315 4.430 4.120 -0.009 0.000 0.266 253 V C -0.228 175.861 176.094 -0.009 0.000 1.036 253 V CA -0.594 61.697 62.300 -0.015 0.000 0.828 253 V CB 0.581 32.405 31.823 0.002 0.000 1.081 253 V HN 0.973 nan 8.190 nan 0.000 0.449 254 D N 1.548 121.954 120.400 0.010 0.000 2.563 254 D HA 0.156 4.790 4.640 -0.009 0.000 0.256 254 D C 1.285 177.661 176.300 0.127 0.000 1.400 254 D CA 0.306 54.336 54.000 0.050 0.000 0.800 254 D CB 0.272 41.044 40.800 -0.047 0.000 1.145 254 D HN 0.608 nan 8.370 nan 0.000 0.501 255 G N 0.414 109.265 108.800 0.084 0.000 2.296 255 G HA2 -0.025 3.929 3.960 -0.009 0.000 0.282 255 G HA3 -0.025 3.929 3.960 -0.009 0.000 0.282 255 G C 1.266 176.209 174.900 0.072 0.000 1.014 255 G CA 0.889 46.033 45.100 0.073 0.000 0.812 255 G HN 1.522 nan 8.290 nan 0.000 0.508 256 G N -2.315 106.534 108.800 0.082 0.000 2.176 256 G HA2 -0.303 3.652 3.960 -0.009 0.000 0.232 256 G HA3 -0.303 3.652 3.960 -0.009 0.000 0.232 256 G C 1.246 176.227 174.900 0.134 0.000 0.986 256 G CA 0.906 46.053 45.100 0.077 0.000 0.643 256 G HN 1.177 nan 8.290 nan 0.000 0.522 257 W N 2.305 123.566 121.300 -0.066 0.000 2.290 257 W HA -0.249 4.407 4.660 -0.008 0.000 0.328 257 W C 2.314 178.790 176.519 -0.071 0.000 1.272 257 W CA 3.695 60.987 57.345 -0.089 0.000 1.262 257 W CB -1.146 28.217 29.460 -0.162 0.000 1.151 257 W HN 0.666 nan 8.180 nan 0.000 0.473 258 T N -1.610 113.106 114.554 0.270 0.000 3.113 258 T HA 0.297 4.641 4.350 -0.009 0.000 0.256 258 T C 1.874 176.630 174.700 0.094 0.000 1.131 258 T CA 0.864 63.055 62.100 0.152 0.000 1.074 258 T CB -0.439 68.434 68.868 0.008 0.000 0.944 258 T HN 0.112 nan 8.240 nan 0.000 0.516 259 A N 2.223 125.092 122.820 0.081 0.000 2.067 259 A HA 0.128 4.443 4.320 -0.009 0.000 0.219 259 A C 1.557 179.169 177.584 0.046 0.000 1.158 259 A CA 0.419 52.485 52.037 0.049 0.000 0.661 259 A CB -0.402 18.620 19.000 0.037 0.000 0.801 259 A HN 0.807 nan 8.150 nan 0.000 0.452 260 R N 0.000 120.534 120.500 0.057 0.000 2.786 260 R HA 0.000 4.335 4.340 -0.009 0.000 0.208 260 R CA 0.000 56.123 56.100 0.039 0.000 0.921 260 R CB 0.000 30.311 30.300 0.018 0.000 0.687 260 R HN 0.000 nan 8.270 nan 0.000 0.535