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 1hzw_1_B DATA FIRST_RESID 5 DATA SEQUENCE GSXXXXXXXX XXXXXXXXXX XXXXXELQYL GQIQHILRCG VRKDDRTGTG DATA SEQUENCE TLSVFGMQAR YSLRDEFPLL TTKRVFWKGV LEELLWFIKG STNAKELSSK DATA SEQUENCE GVKIWDANGS RDFLDSLGFS TREEGDLGPV YGFQWRHFGA EYRDMESDYS DATA SEQUENCE GQGVDQLQRV IDTIKTNPDD RRIIMCAWNP RDLPLMALPP CHALCQFYVV DATA SEQUENCE NSELSCQLYQ RSGDMGLGVP FNIASYALLT YMIAHITGLK PGDFIHTLGD DATA SEQUENCE AHIYLNHIEP LKIQLQREPR PFPKLRILRK VEKIDDFKAE DFQIEGYNPH DATA SEQUENCE PT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 5 G C 0.000 175.011 174.900 0.186 0.000 0.946 5 G CA 0.000 45.116 45.100 0.026 0.000 0.502 31 L N 1.327 122.615 121.223 0.108 0.000 2.201 31 L HA -0.074 4.266 4.340 -0.001 0.000 0.212 31 L C 2.391 179.304 176.870 0.072 0.000 1.105 31 L CA 1.303 56.188 54.840 0.074 0.000 0.775 31 L CB -0.164 41.907 42.059 0.019 0.000 0.913 31 L HN 0.214 nan 8.230 nan 0.000 0.440 32 Q N -1.224 118.612 119.800 0.060 0.000 2.123 32 Q HA -0.222 4.117 4.340 -0.001 0.000 0.199 32 Q C 2.078 178.139 176.000 0.102 0.000 0.966 32 Q CA 1.558 57.362 55.803 0.002 0.000 0.845 32 Q CB -0.177 28.473 28.738 -0.148 0.000 0.907 32 Q HN 0.492 nan 8.270 nan 0.000 0.439 33 Y N 1.402 121.786 120.300 0.141 0.000 2.145 33 Y HA -0.222 4.328 4.550 -0.001 0.000 0.286 33 Y C 1.800 177.786 175.900 0.144 0.000 1.145 33 Y CA 1.397 59.637 58.100 0.233 0.000 1.148 33 Y CB -0.315 38.360 38.460 0.358 0.000 0.981 33 Y HN -0.012 nan 8.280 nan 0.000 0.507 34 L N -0.181 121.079 121.223 0.062 0.000 2.046 34 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 34 L C 2.737 179.560 176.870 -0.078 0.000 1.077 34 L CA 1.317 56.118 54.840 -0.066 0.000 0.747 34 L CB -1.302 40.798 42.059 0.068 0.000 0.896 34 L HN 0.460 nan 8.230 nan 0.000 0.432 35 G N -0.859 107.928 108.800 -0.022 0.000 2.422 35 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.218 35 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.218 35 G C 1.500 176.389 174.900 -0.018 0.000 1.146 35 G CA 0.363 45.454 45.100 -0.015 0.000 0.769 35 G HN 0.403 nan 8.290 nan 0.000 0.547 36 Q N -0.251 119.519 119.800 -0.050 0.000 2.084 36 Q HA -0.004 4.335 4.340 -0.001 0.000 0.202 36 Q C 2.633 178.609 176.000 -0.040 0.000 0.978 36 Q CA 0.959 56.742 55.803 -0.034 0.000 0.844 36 Q CB -0.201 28.517 28.738 -0.033 0.000 0.898 36 Q HN 0.517 nan 8.270 nan 0.000 0.426 37 I N 0.617 121.090 120.570 -0.162 0.000 2.163 37 I HA -0.317 3.852 4.170 -0.001 0.000 0.243 37 I C 2.593 178.679 176.117 -0.052 0.000 1.085 37 I CA 1.200 62.415 61.300 -0.141 0.000 1.347 37 I CB -0.231 37.629 38.000 -0.233 0.000 1.044 37 I HN 0.244 nan 8.210 nan 0.000 0.408 38 Q N 0.456 120.234 119.800 -0.036 0.000 2.096 38 Q HA -0.294 4.045 4.340 -0.001 0.000 0.204 38 Q C 2.231 178.239 176.000 0.014 0.000 0.982 38 Q CA 1.865 57.664 55.803 -0.007 0.000 0.850 38 Q CB -0.510 28.229 28.738 0.003 0.000 0.901 38 Q HN 0.527 nan 8.270 nan 0.000 0.422 39 H N -0.521 118.523 119.070 -0.043 0.000 2.389 39 H HA -0.046 4.510 4.556 -0.001 0.000 0.299 39 H C 1.881 177.195 175.328 -0.023 0.000 1.081 39 H CA 1.579 57.609 56.048 -0.031 0.000 1.345 39 H CB 0.100 29.842 29.762 -0.034 0.000 1.393 39 H HN 0.362 nan 8.280 nan 0.000 0.520 40 I N 0.537 121.103 120.570 -0.007 0.000 2.286 40 I HA -0.262 3.908 4.170 -0.001 0.000 0.245 40 I C 2.582 178.655 176.117 -0.074 0.000 1.104 40 I CA 0.580 61.858 61.300 -0.038 0.000 1.397 40 I CB -0.154 37.858 38.000 0.021 0.000 1.072 40 I HN 0.196 nan 8.210 nan 0.000 0.417 41 L N 0.268 121.459 121.223 -0.053 0.000 2.083 41 L HA -0.213 4.126 4.340 -0.001 0.000 0.209 41 L C 2.752 179.579 176.870 -0.071 0.000 1.083 41 L CA 1.351 56.165 54.840 -0.044 0.000 0.752 41 L CB -0.534 41.509 42.059 -0.026 0.000 0.899 41 L HN 0.253 nan 8.230 nan 0.000 0.433 42 R N -0.668 119.766 120.500 -0.110 0.000 2.062 42 R HA -0.074 4.266 4.340 -0.001 0.000 0.226 42 R C 1.848 178.044 176.300 -0.173 0.000 1.125 42 R CA 1.652 57.676 56.100 -0.126 0.000 0.966 42 R CB 0.003 30.231 30.300 -0.120 0.000 0.861 42 R HN 0.374 nan 8.270 nan 0.000 0.433 43 C N -0.031 119.087 119.300 -0.303 0.000 3.392 43 C HA 0.417 4.876 4.460 -0.001 0.000 0.301 43 C C 1.051 175.939 174.990 -0.170 0.000 1.354 43 C CA -0.649 58.205 59.018 -0.274 0.000 1.732 43 C CB 0.046 27.515 27.740 -0.451 0.000 2.269 43 C HN 0.547 nan 8.230 nan 0.000 0.673 44 G N 1.564 110.281 108.800 -0.139 0.000 2.491 44 G HA2 0.434 4.394 3.960 -0.001 0.000 0.238 44 G HA3 0.434 4.394 3.960 -0.001 0.000 0.238 44 G C -0.124 174.753 174.900 -0.039 0.000 1.277 44 G CA 0.533 45.600 45.100 -0.055 0.000 0.851 44 G HN 0.564 nan 8.290 nan 0.000 0.573 45 V N 0.131 120.034 119.914 -0.019 0.000 2.919 45 V HA 0.708 4.827 4.120 -0.001 0.000 0.316 45 V C 0.432 176.511 176.094 -0.025 0.000 1.077 45 V CA -1.644 60.644 62.300 -0.021 0.000 0.977 45 V CB 1.633 33.447 31.823 -0.014 0.000 1.039 45 V HN 0.894 nan 8.190 nan 0.000 0.441 46 R N 2.026 122.509 120.500 -0.029 0.000 2.537 46 R HA 0.423 4.762 4.340 -0.001 0.000 0.280 46 R C -0.397 175.877 176.300 -0.044 0.000 1.058 46 R CA 0.032 56.110 56.100 -0.038 0.000 1.057 46 R CB 0.381 30.662 30.300 -0.031 0.000 0.973 46 R HN 0.952 nan 8.270 nan 0.000 0.438 47 K N 3.346 123.707 120.400 -0.065 0.000 2.565 47 K HA 0.181 4.501 4.320 -0.001 0.000 0.251 47 K C -1.634 174.902 176.600 -0.106 0.000 0.956 47 K CA -0.793 55.448 56.287 -0.075 0.000 0.809 47 K CB 1.328 33.784 32.500 -0.075 0.000 1.267 47 K HN 0.584 nan 8.250 nan 0.000 0.438 48 D N 2.485 122.838 120.400 -0.078 0.000 2.283 48 D HA 0.089 4.728 4.640 -0.001 0.000 0.248 48 D C -0.088 176.169 176.300 -0.072 0.000 1.072 48 D CA 0.030 53.990 54.000 -0.067 0.000 0.929 48 D CB 1.435 42.218 40.800 -0.028 0.000 1.182 48 D HN 0.629 nan 8.370 nan 0.000 0.433 49 D N -0.756 119.618 120.400 -0.042 0.000 2.507 49 D HA 0.115 4.754 4.640 -0.001 0.000 0.280 49 D C 0.863 177.177 176.300 0.024 0.000 1.219 49 D CA -0.476 53.516 54.000 -0.015 0.000 1.085 49 D CB 0.602 41.440 40.800 0.064 0.000 1.134 49 D HN 0.135 nan 8.370 nan 0.000 0.583 50 R N -1.457 119.071 120.500 0.046 0.000 2.249 50 R HA -0.045 4.295 4.340 -0.001 0.000 0.230 50 R C 1.329 177.656 176.300 0.046 0.000 1.121 50 R CA 1.585 57.714 56.100 0.048 0.000 0.997 50 R CB -0.640 29.700 30.300 0.065 0.000 0.867 50 R HN 0.706 nan 8.270 nan 0.000 0.465 51 T N -3.567 111.019 114.554 0.054 0.000 3.145 51 T HA 0.271 4.621 4.350 -0.001 0.000 0.255 51 T C 1.252 175.975 174.700 0.038 0.000 1.039 51 T CA 0.249 62.377 62.100 0.045 0.000 0.928 51 T CB 0.935 69.831 68.868 0.047 0.000 1.029 51 T HN 0.345 nan 8.240 nan 0.000 0.554 52 G N 1.267 110.087 108.800 0.033 0.000 2.184 52 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.264 52 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.264 52 G C 0.188 175.107 174.900 0.032 0.000 0.975 52 G CA 0.282 45.395 45.100 0.022 0.000 0.642 52 G HN 0.696 nan 8.290 nan 0.000 0.536 53 T N 1.554 116.147 114.554 0.064 0.000 2.814 53 T HA 0.525 4.875 4.350 -0.001 0.000 0.297 53 T C 1.080 175.827 174.700 0.079 0.000 0.956 53 T CA 0.365 62.526 62.100 0.103 0.000 1.123 53 T CB 1.500 70.479 68.868 0.186 0.000 0.902 53 T HN 0.965 nan 8.240 nan 0.000 0.528 54 G N 2.383 111.206 108.800 0.037 0.000 2.527 54 G HA2 0.518 4.477 3.960 -0.001 0.000 0.248 54 G HA3 0.518 4.477 3.960 -0.001 0.000 0.248 54 G C 0.077 174.904 174.900 -0.122 0.000 1.231 54 G CA -0.422 44.658 45.100 -0.035 0.000 0.838 54 G HN 0.869 nan 8.290 nan 0.000 0.570 55 T N -1.491 112.941 114.554 -0.203 0.000 2.843 55 T HA 0.589 4.938 4.350 -0.001 0.000 0.302 55 T C -0.671 173.949 174.700 -0.134 0.000 1.232 55 T CA -0.940 60.983 62.100 -0.294 0.000 1.009 55 T CB 1.360 69.893 68.868 -0.558 0.000 1.254 55 T HN 0.354 nan 8.240 nan 0.000 0.504 56 L N 2.103 123.282 121.223 -0.074 0.000 2.289 56 L HA 0.699 5.039 4.340 -0.001 0.000 0.285 56 L C 0.133 177.006 176.870 0.005 0.000 1.049 56 L CA -0.659 54.164 54.840 -0.029 0.000 0.804 56 L CB 1.657 43.709 42.059 -0.013 0.000 1.195 56 L HN 0.908 nan 8.230 nan 0.000 0.428 57 S N 2.798 118.506 115.700 0.014 0.000 2.548 57 S HA 0.779 5.248 4.470 -0.001 0.000 0.286 57 S C -1.133 173.515 174.600 0.080 0.000 1.098 57 S CA -0.505 57.735 58.200 0.066 0.000 0.930 57 S CB 1.987 65.218 63.200 0.050 0.000 1.070 57 S HN 0.247 nan 8.310 nan 0.000 0.480 58 V N 4.275 124.265 119.914 0.127 0.000 2.709 58 V HA 0.575 4.694 4.120 -0.001 0.000 0.308 58 V C -1.166 175.056 176.094 0.213 0.000 1.062 58 V CA -0.753 61.639 62.300 0.154 0.000 0.901 58 V CB 1.735 33.660 31.823 0.171 0.000 1.003 58 V HN 0.870 nan 8.190 nan 0.000 0.425 59 F N 3.684 123.660 119.950 0.043 0.000 2.404 59 F HA 0.764 5.290 4.527 -0.001 0.000 0.354 59 F C 0.553 176.362 175.800 0.015 0.000 1.122 59 F CA 0.009 58.026 58.000 0.028 0.000 1.080 59 F CB 1.166 40.181 39.000 0.026 0.000 1.131 59 F HN 0.837 nan 8.300 nan 0.000 0.471 60 G N 7.238 115.692 108.800 -0.578 0.000 3.110 60 G HA2 -0.072 3.888 3.960 -0.001 0.000 0.506 60 G HA3 -0.072 3.888 3.960 -0.001 0.000 0.506 60 G C -1.170 173.569 174.900 -0.268 0.000 1.077 60 G CA -0.315 44.474 45.100 -0.518 0.000 0.960 60 G HN 0.719 nan 8.290 nan 0.000 0.434 61 M N 0.938 120.382 119.600 -0.261 0.000 2.618 61 M HA 0.728 5.208 4.480 -0.001 0.000 0.281 61 M C -0.368 175.797 176.300 -0.225 0.000 1.267 61 M CA -0.892 54.286 55.300 -0.203 0.000 0.845 61 M CB 2.885 35.403 32.600 -0.137 0.000 1.732 61 M HN 0.639 nan 8.290 nan 0.000 0.461 62 Q N 0.861 120.551 119.800 -0.184 0.000 2.352 62 Q HA 0.769 5.109 4.340 -0.001 0.000 0.270 62 Q C -2.395 173.520 176.000 -0.141 0.000 1.006 62 Q CA -0.509 55.184 55.803 -0.183 0.000 0.880 62 Q CB 2.739 31.365 28.738 -0.186 0.000 1.392 62 Q HN 0.891 nan 8.270 nan 0.000 0.401 63 A N 3.294 126.043 122.820 -0.117 0.000 2.435 63 A HA 0.819 5.139 4.320 -0.001 0.000 0.304 63 A C -1.566 175.832 177.584 -0.310 0.000 1.064 63 A CA -0.716 51.205 52.037 -0.195 0.000 0.727 63 A CB 1.976 20.911 19.000 -0.109 0.000 1.284 63 A HN 0.734 nan 8.150 nan 0.000 0.415 64 R N 1.028 121.275 120.500 -0.422 0.000 2.514 64 R HA 0.630 4.970 4.340 -0.001 0.000 0.301 64 R C -2.023 174.004 176.300 -0.455 0.000 0.962 64 R CA -0.351 55.559 56.100 -0.318 0.000 0.882 64 R CB 0.956 31.145 30.300 -0.186 0.000 1.143 64 R HN 0.696 nan 8.270 nan 0.000 0.452 65 Y N 1.544 121.879 120.300 0.057 0.000 2.326 65 Y HA 0.232 4.781 4.550 -0.001 0.000 0.329 65 Y C 0.254 176.222 175.900 0.113 0.000 0.973 65 Y CA -0.499 57.678 58.100 0.128 0.000 1.162 65 Y CB 2.269 40.823 38.460 0.157 0.000 1.147 65 Y HN 0.522 nan 8.280 nan 0.000 0.456 66 S N 3.404 119.246 115.700 0.237 0.000 2.549 66 S HA 0.277 4.746 4.470 -0.001 0.000 0.283 66 S C 0.559 175.272 174.600 0.187 0.000 1.320 66 S CA -0.201 58.110 58.200 0.185 0.000 1.058 66 S CB 0.334 63.633 63.200 0.166 0.000 0.882 66 S HN 0.773 nan 8.310 nan 0.000 0.498 67 L N 4.305 125.633 121.223 0.175 0.000 2.766 67 L HA 0.294 4.633 4.340 -0.001 0.000 0.242 67 L C 0.661 177.655 176.870 0.206 0.000 1.136 67 L CA -0.129 54.844 54.840 0.222 0.000 0.933 67 L CB 0.024 42.219 42.059 0.227 0.000 1.241 67 L HN 0.497 nan 8.230 nan 0.000 0.522 68 R N 1.528 122.118 120.500 0.150 0.000 2.357 68 R HA 0.022 4.361 4.340 -0.001 0.000 0.330 68 R C 0.004 176.395 176.300 0.151 0.000 1.102 68 R CA -0.012 56.160 56.100 0.120 0.000 0.974 68 R CB -0.153 30.203 30.300 0.094 0.000 1.002 68 R HN 0.036 nan 8.270 nan 0.000 0.463 69 D N 1.535 122.035 120.400 0.168 0.000 2.911 69 D HA -0.210 4.430 4.640 -0.001 0.000 0.227 69 D C -0.831 175.587 176.300 0.196 0.000 1.164 69 D CA 1.983 56.087 54.000 0.172 0.000 0.782 69 D CB -0.477 40.394 40.800 0.118 0.000 1.094 69 D HN 0.844 nan 8.370 nan 0.000 0.425 70 E N -1.581 118.773 120.200 0.256 0.000 2.388 70 E HA 0.433 4.783 4.350 -0.001 0.000 0.280 70 E C -1.396 175.322 176.600 0.197 0.000 1.019 70 E CA -1.083 55.452 56.400 0.226 0.000 0.806 70 E CB 0.584 30.440 29.700 0.260 0.000 1.246 70 E HN 0.020 nan 8.360 nan 0.000 0.443 71 F N 2.244 122.107 119.950 -0.146 0.000 2.467 71 F HA 0.469 4.996 4.527 -0.001 0.000 0.336 71 F C -2.283 173.101 175.800 -0.694 0.000 1.123 71 F CA -2.707 55.049 58.000 -0.406 0.000 0.964 71 F CB 2.228 40.861 39.000 -0.611 0.000 1.136 71 F HN 0.266 nan 8.300 nan 0.000 0.447 72 P HA 0.025 nan 4.420 nan 0.000 0.246 72 P C -0.754 175.824 177.300 -1.202 0.000 1.675 72 P CA 0.275 62.315 63.100 -1.766 0.000 0.908 72 P CB -0.292 30.689 31.700 -1.198 0.000 1.890 73 L N 1.305 122.088 121.223 -0.733 0.000 2.270 73 L HA 0.192 4.531 4.340 -0.001 0.000 0.286 73 L C 0.022 176.916 176.870 0.039 0.000 1.059 73 L CA -0.517 54.117 54.840 -0.343 0.000 0.839 73 L CB -0.229 41.514 42.059 -0.527 0.000 1.221 73 L HN 0.030 nan 8.230 nan 0.000 0.431 74 L N 4.039 125.301 121.223 0.064 0.000 2.593 74 L HA -0.035 4.305 4.340 -0.001 0.000 0.287 74 L C 1.413 178.509 176.870 0.377 0.000 1.243 74 L CA 0.761 55.753 54.840 0.254 0.000 0.890 74 L CB 0.102 42.135 42.059 -0.044 0.000 1.134 74 L HN 0.786 nan 8.230 nan 0.000 0.502 75 T N -4.117 110.628 114.554 0.318 0.000 3.022 75 T HA -0.045 4.305 4.350 -0.001 0.000 0.250 75 T C 1.465 176.274 174.700 0.182 0.000 1.060 75 T CA 0.403 62.615 62.100 0.187 0.000 1.013 75 T CB -0.079 68.844 68.868 0.091 0.000 0.982 75 T HN 0.749 nan 8.240 nan 0.000 0.508 76 T N -0.757 113.941 114.554 0.239 0.000 3.085 76 T HA 0.207 4.556 4.350 -0.001 0.000 0.263 76 T C 0.461 175.285 174.700 0.207 0.000 1.127 76 T CA 0.170 62.440 62.100 0.283 0.000 1.103 76 T CB -0.153 68.849 68.868 0.223 0.000 0.921 76 T HN 0.521 nan 8.240 nan 0.000 0.510 77 K N 0.607 121.107 120.400 0.167 0.000 2.570 77 K HA 0.296 4.616 4.320 -0.001 0.000 0.256 77 K C -1.082 175.601 176.600 0.139 0.000 0.939 77 K CA -0.740 55.623 56.287 0.128 0.000 0.833 77 K CB 1.907 34.475 32.500 0.114 0.000 1.318 77 K HN 0.087 nan 8.250 nan 0.000 0.433 78 R N 2.899 123.469 120.500 0.117 0.000 2.585 78 R HA 0.099 4.438 4.340 -0.001 0.000 0.275 78 R C -0.857 175.598 176.300 0.258 0.000 1.018 78 R CA 0.028 56.245 56.100 0.196 0.000 1.072 78 R CB 0.469 30.846 30.300 0.129 0.000 0.953 78 R HN 0.292 nan 8.270 nan 0.000 0.419 79 V N 5.978 126.107 119.914 0.359 0.000 2.532 79 V HA 0.148 4.267 4.120 -0.001 0.000 0.295 79 V C -0.015 176.297 176.094 0.363 0.000 1.041 79 V CA -0.631 61.837 62.300 0.280 0.000 0.926 79 V CB 1.316 33.224 31.823 0.143 0.000 0.992 79 V HN 0.638 nan 8.190 nan 0.000 0.457 80 F N 5.311 125.376 119.950 0.191 0.000 2.685 80 F HA 0.096 4.622 4.527 -0.001 0.000 0.349 80 F C 1.033 176.877 175.800 0.073 0.000 1.294 80 F CA -0.964 57.138 58.000 0.169 0.000 1.201 80 F CB -0.405 38.722 39.000 0.212 0.000 1.615 80 F HN 0.804 nan 8.300 nan 0.000 0.674 81 W N 4.755 125.987 121.300 -0.115 0.000 2.321 81 W HA -0.303 4.356 4.660 -0.001 0.000 0.306 81 W C 1.850 178.064 176.519 -0.507 0.000 1.217 81 W CA 1.959 59.091 57.345 -0.356 0.000 1.257 81 W CB -0.049 29.234 29.460 -0.295 0.000 1.145 81 W HN 0.488 nan 8.180 nan 0.000 0.509 82 K N 0.272 120.291 120.400 -0.636 0.000 2.063 82 K HA -0.160 4.160 4.320 -0.001 0.000 0.208 82 K C 2.257 178.221 176.600 -1.060 0.000 1.048 82 K CA 2.094 57.908 56.287 -0.788 0.000 0.928 82 K CB -0.907 31.339 32.500 -0.423 0.000 0.713 82 K HN 0.181 nan 8.250 nan 0.000 0.442 83 G N 0.664 108.459 108.800 -1.675 0.000 2.446 83 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.217 83 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.217 83 G C 1.508 176.066 174.900 -0.570 0.000 1.168 83 G CA 1.023 45.491 45.100 -1.054 0.000 0.771 83 G HN 0.209 nan 8.290 nan 0.000 0.551 84 V N 0.860 120.222 119.914 -0.920 0.000 2.233 84 V HA -0.174 3.946 4.120 -0.001 0.000 0.247 84 V C 2.681 178.187 176.094 -0.979 0.000 1.050 84 V CA 1.814 63.422 62.300 -1.154 0.000 1.010 84 V CB -0.664 30.414 31.823 -1.242 0.000 0.637 84 V HN 0.364 nan 8.190 nan 0.000 0.444 85 L N 0.305 120.742 121.223 -1.310 0.000 1.989 85 L HA -0.158 4.181 4.340 -0.001 0.000 0.211 85 L C 2.518 178.971 176.870 -0.695 0.000 1.071 85 L CA 2.018 56.159 54.840 -1.165 0.000 0.749 85 L CB -1.040 40.201 42.059 -1.363 0.000 0.890 85 L HN 0.317 nan 8.230 nan 0.000 0.431 86 E N -0.241 119.607 120.200 -0.587 0.000 2.077 86 E HA -0.270 4.080 4.350 -0.001 0.000 0.193 86 E C 2.090 178.493 176.600 -0.329 0.000 0.989 86 E CA 1.373 57.545 56.400 -0.379 0.000 0.800 86 E CB -0.273 29.223 29.700 -0.340 0.000 0.746 86 E HN 0.697 nan 8.360 nan 0.000 0.452 87 E N 0.594 120.562 120.200 -0.388 0.000 2.085 87 E HA -0.196 4.153 4.350 -0.001 0.000 0.194 87 E C 2.189 178.413 176.600 -0.626 0.000 0.994 87 E CA 0.714 56.864 56.400 -0.415 0.000 0.801 87 E CB -0.020 29.525 29.700 -0.259 0.000 0.743 87 E HN 0.073 nan 8.360 nan 0.000 0.453 88 L N 0.934 121.856 121.223 -0.502 0.000 2.056 88 L HA -0.133 4.206 4.340 -0.001 0.000 0.207 88 L C 2.236 179.039 176.870 -0.112 0.000 1.078 88 L CA 1.431 56.095 54.840 -0.294 0.000 0.749 88 L CB -0.400 41.507 42.059 -0.254 0.000 0.901 88 L HN 0.204 nan 8.230 nan 0.000 0.433 89 L N -2.035 119.101 121.223 -0.145 0.000 2.083 89 L HA -0.247 4.093 4.340 -0.001 0.000 0.209 89 L C 2.367 179.278 176.870 0.068 0.000 1.083 89 L CA 1.561 56.392 54.840 -0.015 0.000 0.752 89 L CB -0.750 41.286 42.059 -0.038 0.000 0.899 89 L HN 0.522 nan 8.230 nan 0.000 0.433 90 W N 0.460 121.630 121.300 -0.217 0.000 2.381 90 W HA -0.200 4.459 4.660 -0.001 0.000 0.301 90 W C 2.224 178.686 176.519 -0.095 0.000 1.205 90 W CA 1.141 58.369 57.345 -0.195 0.000 1.285 90 W CB -0.268 28.996 29.460 -0.326 0.000 1.133 90 W HN -0.019 nan 8.180 nan 0.000 0.521 91 F N 0.562 120.402 119.950 -0.183 0.000 2.102 91 F HA -0.169 4.358 4.527 -0.001 0.000 0.298 91 F C 2.325 177.994 175.800 -0.218 0.000 1.105 91 F CA 1.333 59.041 58.000 -0.486 0.000 1.239 91 F CB -1.512 37.049 39.000 -0.731 0.000 0.991 91 F HN -0.152 nan 8.300 nan 0.000 0.474 92 I N 0.583 121.288 120.570 0.224 0.000 2.208 92 I HA -0.335 3.835 4.170 -0.001 0.000 0.245 92 I C 2.283 178.482 176.117 0.137 0.000 1.097 92 I CA 1.726 63.178 61.300 0.254 0.000 1.363 92 I CB -0.586 37.562 38.000 0.247 0.000 1.051 92 I HN 0.148 nan 8.210 nan 0.000 0.413 93 K N 1.393 121.839 120.400 0.077 0.000 2.515 93 K HA 0.069 4.388 4.320 -0.001 0.000 0.196 93 K C 1.305 177.927 176.600 0.036 0.000 1.038 93 K CA 0.902 57.225 56.287 0.061 0.000 0.967 93 K CB -0.278 32.258 32.500 0.060 0.000 0.780 93 K HN 0.343 nan 8.250 nan 0.000 0.483 94 G N 1.110 109.897 108.800 -0.021 0.000 2.147 94 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.244 94 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.244 94 G C 0.007 174.860 174.900 -0.078 0.000 1.005 94 G CA 0.373 45.461 45.100 -0.021 0.000 0.713 94 G HN 0.494 nan 8.290 nan 0.000 0.515 95 S N -0.480 115.031 115.700 -0.315 0.000 2.580 95 S HA 0.609 5.079 4.470 -0.001 0.000 0.274 95 S C 1.435 175.667 174.600 -0.612 0.000 1.329 95 S CA 1.128 59.105 58.200 -0.371 0.000 1.036 95 S CB 0.884 63.856 63.200 -0.379 0.000 0.919 95 S HN 1.249 nan 8.310 nan 0.000 0.515 96 T N 0.674 115.096 114.554 -0.220 0.000 3.275 96 T HA 0.296 4.645 4.350 -0.001 0.000 0.298 96 T C -0.056 174.698 174.700 0.090 0.000 0.988 96 T CA -0.503 61.488 62.100 -0.182 0.000 0.936 96 T CB -0.849 67.980 68.868 -0.065 0.000 1.159 96 T HN 0.608 nan 8.240 nan 0.000 0.519 97 N N 0.795 119.633 118.700 0.229 0.000 2.485 97 N HA 0.531 5.270 4.740 -0.001 0.000 0.243 97 N C 1.477 177.239 175.510 0.421 0.000 0.987 97 N CA -0.131 53.090 53.050 0.284 0.000 0.940 97 N CB 0.957 39.567 38.487 0.206 0.000 1.122 97 N HN 0.243 nan 8.380 nan 0.000 0.509 98 A N 4.148 127.144 122.820 0.293 0.000 1.986 98 A HA -0.193 4.127 4.320 -0.001 0.000 0.220 98 A C 1.926 179.501 177.584 -0.014 0.000 1.171 98 A CA 1.331 53.425 52.037 0.095 0.000 0.640 98 A CB -0.200 18.875 19.000 0.125 0.000 0.811 98 A HN 0.764 nan 8.150 nan 0.000 0.451 99 K N -0.703 119.734 120.400 0.061 0.000 2.209 99 K HA -0.174 4.146 4.320 -0.001 0.000 0.204 99 K C 1.948 178.557 176.600 0.016 0.000 1.048 99 K CA 1.373 57.677 56.287 0.029 0.000 0.940 99 K CB -0.048 32.483 32.500 0.052 0.000 0.729 99 K HN 0.493 nan 8.250 nan 0.000 0.451 100 E N 1.175 121.424 120.200 0.082 0.000 2.204 100 E HA -0.141 4.209 4.350 -0.001 0.000 0.194 100 E C 1.616 178.187 176.600 -0.050 0.000 0.989 100 E CA 0.707 57.171 56.400 0.106 0.000 0.824 100 E CB 0.024 29.904 29.700 0.301 0.000 0.756 100 E HN 0.151 nan 8.360 nan 0.000 0.477 101 L N -0.573 120.447 121.223 -0.337 0.000 2.253 101 L HA 0.184 4.523 4.340 -0.001 0.000 0.205 101 L C 2.259 178.945 176.870 -0.306 0.000 1.078 101 L CA 1.406 55.893 54.840 -0.588 0.000 0.805 101 L CB -0.824 40.443 42.059 -1.320 0.000 0.963 101 L HN 0.098 nan 8.230 nan 0.000 0.459 102 S N -0.707 114.864 115.700 -0.215 0.000 2.383 102 S HA -0.186 4.284 4.470 -0.001 0.000 0.229 102 S C 2.164 176.721 174.600 -0.071 0.000 1.030 102 S CA 1.555 59.688 58.200 -0.111 0.000 1.002 102 S CB -0.460 62.701 63.200 -0.065 0.000 0.829 102 S HN 0.762 nan 8.310 nan 0.000 0.467 103 S N -0.277 115.387 115.700 -0.060 0.000 2.500 103 S HA 0.059 4.529 4.470 -0.001 0.000 0.239 103 S C 1.390 175.968 174.600 -0.037 0.000 0.989 103 S CA 0.749 58.929 58.200 -0.032 0.000 0.951 103 S CB -0.286 62.906 63.200 -0.013 0.000 0.759 103 S HN 0.314 nan 8.310 nan 0.000 0.523 104 K N 0.795 121.155 120.400 -0.067 0.000 2.404 104 K HA 0.389 4.709 4.320 -0.001 0.000 0.194 104 K C 1.218 177.785 176.600 -0.054 0.000 1.023 104 K CA 0.479 56.724 56.287 -0.069 0.000 1.094 104 K CB -0.085 32.347 32.500 -0.113 0.000 0.841 104 K HN 0.489 nan 8.250 nan 0.000 0.523 105 G N -0.161 108.619 108.800 -0.033 0.000 2.141 105 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.242 105 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.242 105 G C -0.283 174.650 174.900 0.055 0.000 0.982 105 G CA 0.145 45.251 45.100 0.011 0.000 0.662 105 G HN 0.099 nan 8.290 nan 0.000 0.527 106 V N 0.595 120.504 119.914 -0.008 0.000 2.313 106 V HA 0.425 4.545 4.120 -0.001 0.000 0.278 106 V C 0.766 176.844 176.094 -0.025 0.000 1.017 106 V CA -0.248 62.071 62.300 0.031 0.000 0.823 106 V CB 1.418 33.172 31.823 -0.114 0.000 1.010 106 V HN 0.355 nan 8.190 nan 0.000 0.443 107 K N 4.176 124.588 120.400 0.021 0.000 2.397 107 K HA 0.260 4.580 4.320 -0.001 0.000 0.202 107 K C 1.635 178.207 176.600 -0.047 0.000 1.022 107 K CA 0.053 56.324 56.287 -0.027 0.000 1.141 107 K CB 0.270 32.753 32.500 -0.029 0.000 0.857 107 K HN 0.822 nan 8.250 nan 0.000 0.514 108 I N -2.639 117.904 120.570 -0.045 0.000 2.657 108 I HA -0.146 4.024 4.170 -0.001 0.000 0.261 108 I C 0.815 176.772 176.117 -0.266 0.000 1.212 108 I CA 1.341 62.542 61.300 -0.166 0.000 1.453 108 I CB -0.186 37.683 38.000 -0.219 0.000 1.092 108 I HN 0.177 nan 8.210 nan 0.000 0.452 109 W N 1.300 122.482 121.300 -0.197 0.000 3.127 109 W HA 0.183 4.842 4.660 -0.001 0.000 0.344 109 W C 1.712 178.155 176.519 -0.126 0.000 1.151 109 W CA -0.307 56.946 57.345 -0.154 0.000 1.765 109 W CB 0.126 29.463 29.460 -0.205 0.000 1.085 109 W HN 0.031 nan 8.180 nan 0.000 0.596 110 D N 0.639 121.070 120.400 0.052 0.000 2.123 110 D HA -0.202 4.437 4.640 -0.001 0.000 0.196 110 D C 2.235 178.535 176.300 -0.001 0.000 0.992 110 D CA 1.911 55.927 54.000 0.026 0.000 0.833 110 D CB -0.745 40.050 40.800 -0.007 0.000 0.954 110 D HN 0.123 nan 8.370 nan 0.000 0.455 111 A N 0.909 123.682 122.820 -0.077 0.000 1.902 111 A HA -0.205 4.114 4.320 -0.001 0.000 0.217 111 A C 1.858 179.274 177.584 -0.280 0.000 1.181 111 A CA 1.640 53.589 52.037 -0.147 0.000 0.623 111 A CB -0.811 18.064 19.000 -0.209 0.000 0.818 111 A HN 0.221 nan 8.150 nan 0.000 0.443 112 N N -0.542 117.953 118.700 -0.342 0.000 2.571 112 N HA 0.122 4.861 4.740 -0.001 0.000 0.189 112 N C 1.141 176.722 175.510 0.118 0.000 1.154 112 N CA 0.778 53.539 53.050 -0.481 0.000 0.907 112 N CB 0.077 38.434 38.487 -0.215 0.000 0.977 112 N HN 0.471 nan 8.380 nan 0.000 0.449 113 G N -0.700 108.186 108.800 0.144 0.000 3.228 113 G HA2 0.017 3.977 3.960 -0.001 0.000 0.245 113 G HA3 0.017 3.977 3.960 -0.001 0.000 0.245 113 G C 0.141 175.152 174.900 0.185 0.000 1.051 113 G CA -0.312 44.910 45.100 0.203 0.000 0.809 113 G HN 0.292 nan 8.290 nan 0.000 0.531 114 S N 0.005 115.812 115.700 0.179 0.000 2.579 114 S HA 0.248 4.718 4.470 -0.001 0.000 0.275 114 S C 1.492 176.204 174.600 0.188 0.000 1.345 114 S CA -0.231 58.063 58.200 0.157 0.000 1.031 114 S CB 2.098 65.377 63.200 0.132 0.000 0.892 114 S HN 0.183 nan 8.310 nan 0.000 0.529 115 R N 1.412 121.990 120.500 0.131 0.000 2.112 115 R HA -0.161 4.178 4.340 -0.001 0.000 0.242 115 R C 1.394 177.766 176.300 0.120 0.000 1.137 115 R CA 2.533 58.701 56.100 0.114 0.000 0.944 115 R CB -1.103 29.244 30.300 0.079 0.000 0.857 115 R HN 0.833 nan 8.270 nan 0.000 0.435 116 D N -0.783 119.688 120.400 0.119 0.000 2.117 116 D HA -0.168 4.471 4.640 -0.001 0.000 0.197 116 D C 1.729 178.109 176.300 0.133 0.000 0.987 116 D CA 1.246 55.309 54.000 0.105 0.000 0.829 116 D CB -0.349 40.508 40.800 0.097 0.000 0.961 116 D HN 0.235 nan 8.370 nan 0.000 0.460 117 F N 1.428 121.416 119.950 0.064 0.000 2.146 117 F HA -0.070 4.457 4.527 -0.001 0.000 0.298 117 F C 2.226 178.099 175.800 0.121 0.000 1.096 117 F CA 0.909 58.956 58.000 0.079 0.000 1.275 117 F CB -0.257 38.794 39.000 0.086 0.000 1.008 117 F HN -0.144 nan 8.300 nan 0.000 0.480 118 L N -0.141 121.227 121.223 0.241 0.000 2.042 118 L HA -0.249 4.091 4.340 -0.001 0.000 0.210 118 L C 2.120 179.055 176.870 0.108 0.000 1.076 118 L CA 1.548 56.541 54.840 0.255 0.000 0.749 118 L CB -0.872 41.351 42.059 0.273 0.000 0.893 118 L HN 0.118 nan 8.230 nan 0.000 0.432 119 D N -0.351 120.074 120.400 0.043 0.000 2.144 119 D HA -0.141 4.498 4.640 -0.001 0.000 0.200 119 D C 2.372 178.599 176.300 -0.122 0.000 0.978 119 D CA 1.663 55.649 54.000 -0.023 0.000 0.833 119 D CB -0.062 40.738 40.800 0.000 0.000 0.961 119 D HN 0.363 nan 8.370 nan 0.000 0.470 120 S N 0.381 115.982 115.700 -0.164 0.000 2.419 120 S HA -0.100 4.369 4.470 -0.001 0.000 0.233 120 S C 1.932 176.341 174.600 -0.318 0.000 1.016 120 S CA 0.599 58.663 58.200 -0.226 0.000 0.974 120 S CB -0.474 62.569 63.200 -0.261 0.000 0.786 120 S HN 0.254 nan 8.310 nan 0.000 0.492 121 L N 0.891 121.864 121.223 -0.417 0.000 2.611 121 L HA 0.358 4.697 4.340 -0.001 0.000 0.229 121 L C 1.737 178.119 176.870 -0.812 0.000 1.137 121 L CA 0.279 54.782 54.840 -0.561 0.000 0.901 121 L CB -0.447 41.314 42.059 -0.496 0.000 1.098 121 L HN 0.603 nan 8.230 nan 0.000 0.456 122 G N -0.200 108.288 108.800 -0.519 0.000 2.143 122 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.249 122 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.249 122 G C 0.092 174.761 174.900 -0.386 0.000 0.981 122 G CA -0.315 44.528 45.100 -0.428 0.000 0.665 122 G HN 0.235 nan 8.290 nan 0.000 0.528 123 F N 2.271 122.195 119.950 -0.044 0.000 2.752 123 F HA 0.419 4.946 4.527 -0.001 0.000 0.332 123 F C 1.791 177.590 175.800 -0.001 0.000 1.188 123 F CA 0.003 57.994 58.000 -0.014 0.000 1.296 123 F CB 0.224 39.224 39.000 0.001 0.000 1.526 123 F HN 0.071 nan 8.300 nan 0.000 0.576 124 S N -0.494 115.266 115.700 0.100 0.000 2.399 124 S HA -0.192 4.278 4.470 -0.001 0.000 0.231 124 S C 2.280 176.927 174.600 0.079 0.000 1.022 124 S CA 1.881 60.121 58.200 0.066 0.000 0.983 124 S CB -0.372 62.842 63.200 0.023 0.000 0.803 124 S HN 0.671 nan 8.310 nan 0.000 0.480 125 T N -0.244 114.367 114.554 0.094 0.000 3.113 125 T HA 0.165 4.514 4.350 -0.001 0.000 0.256 125 T C 0.615 175.361 174.700 0.076 0.000 1.131 125 T CA -0.077 62.066 62.100 0.072 0.000 1.074 125 T CB -0.110 68.795 68.868 0.062 0.000 0.944 125 T HN 0.137 nan 8.240 nan 0.000 0.516 126 R N 2.148 122.715 120.500 0.111 0.000 2.389 126 R HA 0.253 4.592 4.340 -0.001 0.000 0.295 126 R C -0.000 176.346 176.300 0.077 0.000 1.075 126 R CA -0.479 55.673 56.100 0.088 0.000 1.005 126 R CB 0.536 30.891 30.300 0.092 0.000 0.987 126 R HN 0.361 nan 8.270 nan 0.000 0.452 127 E N 2.273 122.507 120.200 0.057 0.000 2.404 127 E HA -0.051 4.298 4.350 -0.001 0.000 0.261 127 E C -0.152 176.491 176.600 0.071 0.000 1.074 127 E CA 0.067 56.500 56.400 0.055 0.000 0.917 127 E CB 0.598 30.322 29.700 0.040 0.000 0.965 127 E HN 0.444 nan 8.360 nan 0.000 0.433 128 E N -0.336 119.907 120.200 0.072 0.000 2.442 128 E HA 0.084 4.433 4.350 -0.001 0.000 0.262 128 E C 0.823 177.476 176.600 0.088 0.000 1.004 128 E CA 1.035 57.486 56.400 0.085 0.000 0.928 128 E CB 0.167 29.911 29.700 0.073 0.000 0.937 128 E HN 0.687 nan 8.360 nan 0.000 0.446 129 G N 3.920 112.785 108.800 0.108 0.000 2.241 129 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.244 129 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.244 129 G C 0.083 175.062 174.900 0.130 0.000 0.998 129 G CA 0.151 45.323 45.100 0.119 0.000 0.621 129 G HN 0.672 nan 8.290 nan 0.000 0.519 130 D N 1.235 121.697 120.400 0.103 0.000 2.383 130 D HA 0.360 5.000 4.640 -0.001 0.000 0.245 130 D C 1.792 178.106 176.300 0.024 0.000 1.263 130 D CA -0.195 53.853 54.000 0.081 0.000 0.936 130 D CB 0.055 40.895 40.800 0.067 0.000 1.053 130 D HN 0.335 nan 8.370 nan 0.000 0.507 131 L N 2.851 124.087 121.223 0.022 0.000 2.599 131 L HA 0.197 4.536 4.340 -0.001 0.000 0.230 131 L C 1.568 178.274 176.870 -0.273 0.000 1.141 131 L CA 0.204 55.028 54.840 -0.026 0.000 0.877 131 L CB -0.679 41.419 42.059 0.066 0.000 1.009 131 L HN 0.573 nan 8.230 nan 0.000 0.447 132 G N 0.984 109.524 108.800 -0.433 0.000 2.725 132 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.220 132 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.220 132 G C -2.500 171.561 174.900 -1.398 0.000 1.357 132 G CA -0.480 44.020 45.100 -1.000 0.000 0.866 132 G HN 0.061 nan 8.290 nan 0.000 0.548 133 P HA 0.297 nan 4.420 nan 0.000 0.231 133 P C 1.000 177.951 177.300 -0.582 0.000 1.756 133 P CA 0.639 62.979 63.100 -1.267 0.000 0.990 133 P CB -0.483 30.510 31.700 -1.179 0.000 1.973 134 V N -0.838 118.775 119.914 -0.501 0.000 3.709 134 V HA 0.107 4.226 4.120 -0.001 0.000 0.276 134 V C 1.656 177.486 176.094 -0.440 0.000 0.967 134 V CA -0.291 61.734 62.300 -0.458 0.000 0.944 134 V CB -1.140 30.444 31.823 -0.398 0.000 1.243 134 V HN 0.107 nan 8.190 nan 0.000 0.413 135 Y N 1.333 121.353 120.300 -0.467 0.000 2.003 135 Y HA -0.255 4.295 4.550 -0.001 0.000 0.261 135 Y C 2.794 178.167 175.900 -0.877 0.000 1.211 135 Y CA 2.747 60.350 58.100 -0.828 0.000 1.098 135 Y CB -1.492 36.025 38.460 -1.572 0.000 0.925 135 Y HN 0.780 nan 8.280 nan 0.000 0.498 136 G N -0.779 107.666 108.800 -0.590 0.000 2.513 136 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.219 136 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.219 136 G C 1.561 176.390 174.900 -0.118 0.000 1.160 136 G CA 1.221 46.092 45.100 -0.382 0.000 0.767 136 G HN 0.425 nan 8.290 nan 0.000 0.571 137 F N 1.200 121.016 119.950 -0.223 0.000 2.075 137 F HA -0.086 4.441 4.527 -0.001 0.000 0.297 137 F C 3.011 178.777 175.800 -0.057 0.000 1.113 137 F CA 1.990 59.931 58.000 -0.099 0.000 1.218 137 F CB -0.148 38.730 39.000 -0.203 0.000 0.984 137 F HN 0.065 nan 8.300 nan 0.000 0.472 138 Q N -0.295 119.533 119.800 0.047 0.000 2.061 138 Q HA -0.242 4.097 4.340 -0.001 0.000 0.204 138 Q C 2.113 178.288 176.000 0.292 0.000 0.984 138 Q CA 1.958 57.824 55.803 0.104 0.000 0.846 138 Q CB -1.212 27.633 28.738 0.178 0.000 0.902 138 Q HN 0.542 nan 8.270 nan 0.000 0.421 139 W N 0.993 122.297 121.300 0.006 0.000 2.338 139 W HA -0.115 4.545 4.660 -0.001 0.000 0.304 139 W C 2.110 178.569 176.519 -0.100 0.000 1.212 139 W CA 0.865 58.216 57.345 0.011 0.000 1.264 139 W CB -0.310 29.158 29.460 0.013 0.000 1.142 139 W HN 0.144 nan 8.180 nan 0.000 0.512 140 R N -1.665 118.814 120.500 -0.035 0.000 2.282 140 R HA 0.065 4.404 4.340 -0.001 0.000 0.195 140 R C 0.135 175.937 176.300 -0.831 0.000 0.909 140 R CA 0.730 56.576 56.100 -0.424 0.000 1.039 140 R CB -0.294 29.670 30.300 -0.561 0.000 1.015 140 R HN 0.273 nan 8.270 nan 0.000 0.513 141 H N -1.161 117.732 119.070 -0.294 0.000 2.924 141 H HA 0.126 4.681 4.556 -0.001 0.000 0.229 141 H C -0.725 174.302 175.328 -0.502 0.000 1.345 141 H CA -0.964 54.791 56.048 -0.489 0.000 1.044 141 H CB -0.504 28.699 29.762 -0.931 0.000 2.221 141 H HN -0.073 nan 8.280 nan 0.000 0.574 142 F N 2.127 121.945 119.950 -0.220 0.000 2.612 142 F HA 0.250 4.777 4.527 -0.001 0.000 0.389 142 F C 1.546 177.318 175.800 -0.047 0.000 1.055 142 F CA 2.198 60.140 58.000 -0.097 0.000 1.232 142 F CB 0.455 39.447 39.000 -0.013 0.000 1.044 142 F HN 0.601 nan 8.300 nan 0.000 0.560 143 G N 3.279 111.914 108.800 -0.275 0.000 2.241 143 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.244 143 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.244 143 G C 0.333 175.249 174.900 0.026 0.000 0.998 143 G CA 0.009 45.102 45.100 -0.012 0.000 0.621 143 G HN 1.313 nan 8.290 nan 0.000 0.519 144 A N 0.302 123.125 122.820 0.005 0.000 2.406 144 A HA 0.553 4.872 4.320 -0.001 0.000 0.243 144 A C 0.491 178.210 177.584 0.226 0.000 1.082 144 A CA 0.122 52.213 52.037 0.089 0.000 0.786 144 A CB 0.275 19.262 19.000 -0.021 0.000 1.029 144 A HN 0.276 nan 8.150 nan 0.000 0.495 145 E N 0.808 121.120 120.200 0.188 0.000 2.217 145 E HA 0.103 4.453 4.350 -0.001 0.000 0.279 145 E C -1.116 175.581 176.600 0.162 0.000 1.068 145 E CA 0.212 56.701 56.400 0.147 0.000 0.882 145 E CB 0.494 30.255 29.700 0.101 0.000 1.039 145 E HN 0.496 nan 8.360 nan 0.000 0.418 146 Y N 3.504 123.728 120.300 -0.127 0.000 2.377 146 Y HA 0.027 4.576 4.550 -0.001 0.000 0.330 146 Y C 1.133 176.973 175.900 -0.100 0.000 1.108 146 Y CA 0.561 58.432 58.100 -0.382 0.000 1.308 146 Y CB 0.518 38.531 38.460 -0.746 0.000 1.216 146 Y HN 0.438 nan 8.280 nan 0.000 0.518 147 R N 2.081 122.272 120.500 -0.514 0.000 1.933 147 R HA 0.227 4.566 4.340 -0.001 0.000 0.167 147 R C -0.733 175.215 176.300 -0.587 0.000 1.823 147 R CA 0.517 56.416 56.100 -0.336 0.000 1.418 147 R CB 0.130 30.320 30.300 -0.184 0.000 1.174 147 R HN 0.788 nan 8.270 nan 0.000 0.476 148 D N -1.275 118.750 120.400 -0.627 0.000 2.626 148 D HA 0.067 4.707 4.640 -0.001 0.000 0.278 148 D C 0.661 176.772 176.300 -0.315 0.000 1.211 148 D CA -0.696 53.034 54.000 -0.450 0.000 0.903 148 D CB 0.546 41.244 40.800 -0.171 0.000 1.408 148 D HN 0.150 nan 8.370 nan 0.000 0.454 149 M N -1.185 118.405 119.600 -0.016 0.000 2.358 149 M HA 0.018 4.498 4.480 -0.001 0.000 0.264 149 M C 0.415 176.732 176.300 0.028 0.000 1.064 149 M CA 1.280 56.643 55.300 0.106 0.000 1.093 149 M CB -0.234 32.446 32.600 0.133 0.000 1.401 149 M HN 0.243 nan 8.290 nan 0.000 0.440 150 E N 1.082 121.247 120.200 -0.058 0.000 2.400 150 E HA 0.182 4.532 4.350 -0.001 0.000 0.195 150 E C 0.327 176.810 176.600 -0.196 0.000 1.012 150 E CA 0.139 56.487 56.400 -0.085 0.000 0.875 150 E CB 0.131 29.791 29.700 -0.068 0.000 0.859 150 E HN 0.483 nan 8.360 nan 0.000 0.498 151 S N 1.941 117.442 115.700 -0.332 0.000 2.563 151 S HA -0.018 4.451 4.470 -0.001 0.000 0.284 151 S C 0.098 174.224 174.600 -0.790 0.000 1.331 151 S CA -0.043 57.808 58.200 -0.582 0.000 1.047 151 S CB 0.507 63.233 63.200 -0.790 0.000 0.859 151 S HN 0.114 nan 8.310 nan 0.000 0.514 152 D N 0.255 120.284 120.400 -0.619 0.000 2.280 152 D HA 0.273 4.912 4.640 -0.001 0.000 0.243 152 D C -0.778 175.175 176.300 -0.577 0.000 1.129 152 D CA -0.291 53.432 54.000 -0.461 0.000 0.848 152 D CB 0.348 41.011 40.800 -0.229 0.000 1.107 152 D HN 0.479 nan 8.370 nan 0.000 0.471 153 Y N 1.639 121.815 120.300 -0.206 0.000 2.681 153 Y HA 0.279 4.829 4.550 -0.001 0.000 0.267 153 Y C 0.757 176.427 175.900 -0.384 0.000 1.166 153 Y CA -0.636 57.219 58.100 -0.408 0.000 1.209 153 Y CB -0.117 37.855 38.460 -0.813 0.000 1.161 153 Y HN 0.222 nan 8.280 nan 0.000 0.534 154 S N 0.912 116.585 115.700 -0.044 0.000 2.626 154 S HA 0.219 4.689 4.470 -0.001 0.000 0.303 154 S C 1.432 176.077 174.600 0.076 0.000 1.256 154 S CA 1.083 59.319 58.200 0.060 0.000 1.069 154 S CB -0.064 63.154 63.200 0.031 0.000 0.807 154 S HN 0.912 nan 8.310 nan 0.000 0.500 155 G N 2.937 111.820 108.800 0.139 0.000 2.175 155 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.265 155 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.265 155 G C -0.079 174.889 174.900 0.113 0.000 0.979 155 G CA 0.315 45.481 45.100 0.110 0.000 0.663 155 G HN 0.679 nan 8.290 nan 0.000 0.533 156 Q N -0.304 119.576 119.800 0.133 0.000 2.230 156 Q HA 0.541 4.880 4.340 -0.001 0.000 0.253 156 Q C 0.818 176.904 176.000 0.144 0.000 0.919 156 Q CA 0.091 55.956 55.803 0.104 0.000 0.908 156 Q CB 1.634 30.416 28.738 0.074 0.000 1.245 156 Q HN 1.499 nan 8.270 nan 0.000 0.437 157 G N 0.114 108.967 108.800 0.088 0.000 2.855 157 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.352 157 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.352 157 G C -0.691 174.262 174.900 0.088 0.000 1.415 157 G CA -0.788 44.355 45.100 0.072 0.000 0.871 157 G HN 0.493 nan 8.290 nan 0.000 0.543 158 V N 1.112 121.089 119.914 0.105 0.000 2.432 158 V HA 0.342 4.462 4.120 -0.001 0.000 0.271 158 V C 0.468 176.580 176.094 0.030 0.000 1.046 158 V CA 0.186 62.532 62.300 0.076 0.000 0.945 158 V CB 1.622 33.495 31.823 0.083 0.000 0.992 158 V HN 0.759 nan 8.190 nan 0.000 0.471 159 D N 4.264 124.660 120.400 -0.007 0.000 2.483 159 D HA 0.138 4.778 4.640 -0.001 0.000 0.220 159 D C 1.178 177.463 176.300 -0.025 0.000 1.173 159 D CA 0.112 54.079 54.000 -0.054 0.000 0.964 159 D CB 0.904 41.672 40.800 -0.052 0.000 1.046 159 D HN 0.609 nan 8.370 nan 0.000 0.517 160 Q N 1.555 121.351 119.800 -0.007 0.000 2.124 160 Q HA -0.169 4.171 4.340 -0.001 0.000 0.202 160 Q C 1.738 177.707 176.000 -0.051 0.000 0.977 160 Q CA 0.824 56.614 55.803 -0.023 0.000 0.850 160 Q CB 0.167 28.899 28.738 -0.011 0.000 0.901 160 Q HN 0.419 nan 8.270 nan 0.000 0.429 161 L N 0.972 122.164 121.223 -0.052 0.000 2.017 161 L HA -0.241 4.099 4.340 -0.001 0.000 0.208 161 L C 2.344 179.175 176.870 -0.065 0.000 1.073 161 L CA 1.997 56.789 54.840 -0.080 0.000 0.745 161 L CB -0.590 41.467 42.059 -0.005 0.000 0.894 161 L HN 0.127 nan 8.230 nan 0.000 0.432 162 Q N -0.248 119.531 119.800 -0.035 0.000 2.119 162 Q HA -0.215 4.125 4.340 -0.001 0.000 0.201 162 Q C 2.473 178.449 176.000 -0.040 0.000 0.972 162 Q CA 1.791 57.575 55.803 -0.031 0.000 0.847 162 Q CB -0.318 28.411 28.738 -0.015 0.000 0.903 162 Q HN 0.503 nan 8.270 nan 0.000 0.433 163 R N -0.915 119.563 120.500 -0.037 0.000 2.081 163 R HA -0.109 4.231 4.340 -0.001 0.000 0.235 163 R C 2.009 178.283 176.300 -0.044 0.000 1.131 163 R CA 1.493 57.574 56.100 -0.032 0.000 0.960 163 R CB -0.297 29.988 30.300 -0.025 0.000 0.856 163 R HN 0.223 nan 8.270 nan 0.000 0.436 164 V N 1.227 121.103 119.914 -0.063 0.000 2.287 164 V HA -0.279 3.841 4.120 -0.001 0.000 0.248 164 V C 2.309 178.324 176.094 -0.132 0.000 1.053 164 V CA 2.027 64.272 62.300 -0.091 0.000 1.027 164 V CB -0.309 31.420 31.823 -0.156 0.000 0.646 164 V HN 0.348 nan 8.190 nan 0.000 0.447 165 I N -0.108 120.381 120.570 -0.135 0.000 2.226 165 I HA -0.221 3.949 4.170 -0.001 0.000 0.245 165 I C 2.236 178.312 176.117 -0.068 0.000 1.100 165 I CA 1.580 62.813 61.300 -0.112 0.000 1.374 165 I CB -0.506 37.448 38.000 -0.076 0.000 1.057 165 I HN 0.314 nan 8.210 nan 0.000 0.413 166 D N 0.444 120.814 120.400 -0.050 0.000 2.117 166 D HA -0.140 4.500 4.640 -0.001 0.000 0.197 166 D C 2.253 178.533 176.300 -0.033 0.000 0.987 166 D CA 1.601 55.581 54.000 -0.035 0.000 0.829 166 D CB -0.415 40.370 40.800 -0.025 0.000 0.961 166 D HN 0.262 nan 8.370 nan 0.000 0.460 167 T N 0.879 115.413 114.554 -0.033 0.000 2.777 167 T HA -0.042 4.308 4.350 -0.001 0.000 0.266 167 T C 2.232 176.916 174.700 -0.028 0.000 1.040 167 T CA 0.451 62.536 62.100 -0.024 0.000 1.141 167 T CB -0.162 68.698 68.868 -0.013 0.000 0.868 167 T HN 0.148 nan 8.240 nan 0.000 0.444 168 I N 0.818 121.363 120.570 -0.041 0.000 2.208 168 I HA -0.206 3.964 4.170 -0.001 0.000 0.245 168 I C 2.539 178.633 176.117 -0.038 0.000 1.097 168 I CA 1.415 62.691 61.300 -0.042 0.000 1.363 168 I CB -0.257 37.702 38.000 -0.068 0.000 1.051 168 I HN 0.212 nan 8.210 nan 0.000 0.413 169 K N -0.028 120.348 120.400 -0.038 0.000 2.097 169 K HA -0.130 4.189 4.320 -0.001 0.000 0.205 169 K C 2.101 178.684 176.600 -0.029 0.000 1.050 169 K CA 1.991 58.258 56.287 -0.033 0.000 0.938 169 K CB -0.215 32.267 32.500 -0.031 0.000 0.718 169 K HN 0.505 nan 8.250 nan 0.000 0.442 170 T N -2.459 112.079 114.554 -0.027 0.000 3.010 170 T HA -0.018 4.331 4.350 -0.001 0.000 0.252 170 T C 0.863 175.549 174.700 -0.023 0.000 1.047 170 T CA 0.304 62.390 62.100 -0.023 0.000 1.140 170 T CB -0.009 68.848 68.868 -0.019 0.000 0.885 170 T HN 0.066 nan 8.240 nan 0.000 0.464 171 N N 1.465 120.150 118.700 -0.025 0.000 2.750 171 N HA 0.310 5.049 4.740 -0.001 0.000 0.253 171 N C -2.535 172.955 175.510 -0.033 0.000 1.408 171 N CA -1.690 51.344 53.050 -0.026 0.000 0.780 171 N CB 1.612 40.087 38.487 -0.019 0.000 1.191 171 N HN -0.011 nan 8.380 nan 0.000 0.511 172 P HA -0.146 nan 4.420 nan 0.000 0.217 172 P C 0.345 177.589 177.300 -0.094 0.000 1.148 172 P CA 1.153 64.215 63.100 -0.063 0.000 0.828 172 P CB 0.266 31.926 31.700 -0.068 0.000 0.783 173 D N -1.067 119.283 120.400 -0.084 0.000 2.348 173 D HA -0.063 4.577 4.640 -0.001 0.000 0.216 173 D C 0.341 176.606 176.300 -0.060 0.000 0.970 173 D CA 0.573 54.515 54.000 -0.096 0.000 0.889 173 D CB -0.896 39.865 40.800 -0.066 0.000 0.912 173 D HN 0.278 nan 8.370 nan 0.000 0.524 174 D N 0.400 120.780 120.400 -0.033 0.000 2.583 174 D HA -0.083 4.556 4.640 -0.001 0.000 0.232 174 D C 0.715 177.028 176.300 0.022 0.000 1.128 174 D CA 0.361 54.359 54.000 -0.003 0.000 0.859 174 D CB 0.597 41.398 40.800 0.003 0.000 1.169 174 D HN -0.073 nan 8.370 nan 0.000 0.481 175 R N 2.737 123.258 120.500 0.035 0.000 2.507 175 R HA 0.185 4.525 4.340 -0.001 0.000 0.298 175 R C 0.385 176.718 176.300 0.055 0.000 0.999 175 R CA -0.100 56.039 56.100 0.065 0.000 1.082 175 R CB 0.454 30.791 30.300 0.061 0.000 1.246 175 R HN 0.246 nan 8.270 nan 0.000 0.553 176 R N 0.232 120.758 120.500 0.044 0.000 2.596 176 R HA 0.269 4.608 4.340 -0.001 0.000 0.369 176 R C -0.026 176.303 176.300 0.047 0.000 1.042 176 R CA -0.033 56.086 56.100 0.033 0.000 1.120 176 R CB 0.419 30.727 30.300 0.014 0.000 1.353 176 R HN 0.065 nan 8.270 nan 0.000 0.564 177 I N 1.922 122.542 120.570 0.084 0.000 2.501 177 I HA 0.099 4.269 4.170 -0.001 0.000 0.305 177 I C -0.196 176.026 176.117 0.174 0.000 1.197 177 I CA 0.587 61.963 61.300 0.128 0.000 1.793 177 I CB -0.399 37.709 38.000 0.179 0.000 1.521 177 I HN 0.027 nan 8.210 nan 0.000 0.843 178 I N 4.721 125.351 120.570 0.101 0.000 2.646 178 I HA 0.464 4.633 4.170 -0.001 0.000 0.299 178 I C -0.296 175.852 176.117 0.052 0.000 1.036 178 I CA -0.735 60.612 61.300 0.078 0.000 1.074 178 I CB 2.367 40.381 38.000 0.023 0.000 1.258 178 I HN 0.410 nan 8.210 nan 0.000 0.430 179 M N 6.694 126.328 119.600 0.056 0.000 2.093 179 M HA 0.425 4.905 4.480 -0.001 0.000 0.297 179 M C -1.677 174.662 176.300 0.065 0.000 0.938 179 M CA -0.219 55.081 55.300 -0.001 0.000 0.920 179 M CB 1.319 33.851 32.600 -0.113 0.000 1.517 179 M HN 0.717 nan 8.290 nan 0.000 0.427 180 C N 4.178 123.529 119.300 0.084 0.000 2.303 180 C HA 0.835 5.295 4.460 -0.001 0.000 0.326 180 C C 1.196 176.440 174.990 0.423 0.000 1.285 180 C CA 0.035 59.176 59.018 0.205 0.000 1.675 180 C CB 0.538 28.322 27.740 0.074 0.000 2.289 180 C HN 1.024 nan 8.230 nan 0.000 0.512 181 A N 5.254 128.391 122.820 0.528 0.000 2.169 181 A HA 0.177 4.496 4.320 -0.001 0.000 0.210 181 A C 0.906 178.724 177.584 0.391 0.000 1.168 181 A CA -0.194 52.153 52.037 0.518 0.000 0.813 181 A CB -0.167 19.170 19.000 0.560 0.000 0.861 181 A HN 0.916 nan 8.150 nan 0.000 0.481 182 W N 2.294 123.762 121.300 0.280 0.000 2.605 182 W HA 0.228 4.887 4.660 -0.001 0.000 0.327 182 W C -0.767 175.928 176.519 0.294 0.000 1.332 182 W CA -0.045 57.427 57.345 0.211 0.000 1.403 182 W CB 0.269 29.837 29.460 0.179 0.000 1.452 182 W HN 0.220 nan 8.180 nan 0.000 0.503 183 N N 7.932 126.500 118.700 -0.221 0.000 2.696 183 N HA 0.213 4.953 4.740 -0.001 0.000 0.246 183 N C -1.874 173.432 175.510 -0.339 0.000 1.057 183 N CA -2.031 50.937 53.050 -0.138 0.000 0.867 183 N CB 1.412 39.639 38.487 -0.434 0.000 1.141 183 N HN 0.067 nan 8.380 nan 0.000 0.517 184 P HA -0.203 nan 4.420 nan 0.000 0.218 184 P C 1.330 178.554 177.300 -0.127 0.000 1.152 184 P CA 1.271 64.283 63.100 -0.147 0.000 0.857 184 P CB 0.397 32.151 31.700 0.090 0.000 0.787 185 R N -0.257 120.190 120.500 -0.088 0.000 2.081 185 R HA -0.136 4.203 4.340 -0.001 0.000 0.235 185 R C 1.178 177.401 176.300 -0.128 0.000 1.131 185 R CA 1.852 57.906 56.100 -0.077 0.000 0.960 185 R CB -0.509 29.762 30.300 -0.047 0.000 0.856 185 R HN 0.094 nan 8.270 nan 0.000 0.436 186 D N 0.095 120.370 120.400 -0.208 0.000 2.349 186 D HA -0.036 4.603 4.640 -0.001 0.000 0.215 186 D C 1.564 177.712 176.300 -0.253 0.000 1.016 186 D CA 0.103 53.962 54.000 -0.235 0.000 0.870 186 D CB 0.177 40.798 40.800 -0.298 0.000 0.917 186 D HN 0.111 nan 8.370 nan 0.000 0.524 187 L N 1.226 122.281 121.223 -0.279 0.000 1.997 187 L HA -0.171 4.168 4.340 -0.001 0.000 0.216 187 L C -0.566 176.224 176.870 -0.134 0.000 1.074 187 L CA 2.107 56.781 54.840 -0.276 0.000 0.763 187 L CB -1.684 40.197 42.059 -0.296 0.000 0.890 187 L HN 0.078 nan 8.230 nan 0.000 0.434 188 P HA -0.121 nan 4.420 nan 0.000 0.222 188 P C 1.741 179.113 177.300 0.120 0.000 1.147 188 P CA 1.141 64.249 63.100 0.013 0.000 0.790 188 P CB 0.043 31.746 31.700 0.004 0.000 0.780 189 L N -2.951 118.280 121.223 0.012 0.000 2.558 189 L HA 0.140 4.480 4.340 -0.001 0.000 0.225 189 L C 1.151 177.861 176.870 -0.265 0.000 1.128 189 L CA 0.049 54.864 54.840 -0.041 0.000 0.868 189 L CB -0.438 41.513 42.059 -0.180 0.000 1.006 189 L HN 0.030 nan 8.230 nan 0.000 0.454 190 M N -0.718 118.783 119.600 -0.165 0.000 2.274 190 M HA 0.258 4.737 4.480 -0.001 0.000 0.344 190 M C 1.332 177.654 176.300 0.036 0.000 1.161 190 M CA -0.175 55.016 55.300 -0.182 0.000 1.126 190 M CB 1.571 34.056 32.600 -0.192 0.000 1.522 190 M HN -0.024 nan 8.290 nan 0.000 0.461 191 A N 3.470 126.342 122.820 0.087 0.000 2.067 191 A HA 0.240 4.559 4.320 -0.001 0.000 0.219 191 A C 0.599 178.413 177.584 0.384 0.000 1.158 191 A CA 1.050 53.306 52.037 0.364 0.000 0.661 191 A CB -0.034 19.208 19.000 0.404 0.000 0.801 191 A HN 0.722 nan 8.150 nan 0.000 0.452 192 L N -1.323 120.039 121.223 0.232 0.000 2.592 192 L HA 0.323 4.663 4.340 -0.001 0.000 0.258 192 L C -3.035 173.889 176.870 0.091 0.000 0.926 192 L CA -1.858 53.096 54.840 0.189 0.000 0.885 192 L CB 2.437 44.607 42.059 0.186 0.000 1.380 192 L HN -0.144 nan 8.230 nan 0.000 0.415 193 P HA 0.171 nan 4.420 nan 0.000 0.271 193 P C -2.461 174.903 177.300 0.106 0.000 1.216 193 P CA -1.004 62.103 63.100 0.013 0.000 0.771 193 P CB -0.125 31.664 31.700 0.148 0.000 0.864 194 P HA -0.103 nan 4.420 nan 0.000 0.262 194 P C 0.462 177.998 177.300 0.393 0.000 1.182 194 P CA 0.162 63.259 63.100 -0.005 0.000 0.761 194 P CB 0.589 32.195 31.700 -0.157 0.000 0.795 195 C N 3.715 123.262 119.300 0.411 0.000 2.522 195 C HA -0.012 4.447 4.460 -0.001 0.000 0.280 195 C C 1.240 176.518 174.990 0.480 0.000 1.303 195 C CA 0.312 59.589 59.018 0.431 0.000 1.709 195 C CB -1.256 26.761 27.740 0.462 0.000 2.071 195 C HN 0.572 nan 8.230 nan 0.000 0.492 196 H N 0.464 119.880 119.070 0.576 0.000 3.008 196 H HA 0.475 5.030 4.556 -0.001 0.000 0.268 196 H C 0.920 176.584 175.328 0.559 0.000 1.323 196 H CA 0.145 56.456 56.048 0.438 0.000 1.401 196 H CB -0.098 29.901 29.762 0.395 0.000 1.556 196 H HN 0.417 nan 8.280 nan 0.000 0.502 197 A N 3.948 127.073 122.820 0.508 0.000 1.930 197 A HA 0.071 4.391 4.320 -0.001 0.000 0.217 197 A C 0.852 178.711 177.584 0.459 0.000 1.175 197 A CA 1.489 53.838 52.037 0.520 0.000 0.627 197 A CB -0.129 19.096 19.000 0.374 0.000 0.815 197 A HN 0.663 nan 8.150 nan 0.000 0.443 198 L N -4.465 116.977 121.223 0.364 0.000 2.794 198 L HA 0.617 4.956 4.340 -0.001 0.000 0.261 198 L C -0.917 176.037 176.870 0.140 0.000 0.989 198 L CA -1.268 53.726 54.840 0.257 0.000 0.900 198 L CB 0.900 43.064 42.059 0.175 0.000 1.473 198 L HN 0.505 nan 8.230 nan 0.000 0.414 199 C N 0.324 119.665 119.300 0.068 0.000 2.802 199 C HA 0.932 5.392 4.460 -0.001 0.000 0.307 199 C C -0.627 174.287 174.990 -0.127 0.000 1.222 199 C CA -0.384 58.586 59.018 -0.080 0.000 1.580 199 C CB 1.487 29.159 27.740 -0.112 0.000 2.119 199 C HN 1.248 nan 8.230 nan 0.000 0.479 200 Q N 0.853 120.515 119.800 -0.230 0.000 2.375 200 Q HA 0.735 5.075 4.340 -0.001 0.000 0.271 200 Q C -1.891 173.934 176.000 -0.291 0.000 1.074 200 Q CA -0.392 55.329 55.803 -0.136 0.000 0.808 200 Q CB 1.713 30.425 28.738 -0.043 0.000 1.327 200 Q HN 0.753 nan 8.270 nan 0.000 0.441 201 F N 1.857 121.866 119.950 0.097 0.000 2.483 201 F HA 0.578 5.105 4.527 -0.001 0.000 0.329 201 F C -0.758 175.155 175.800 0.188 0.000 1.064 201 F CA -0.607 57.472 58.000 0.131 0.000 0.986 201 F CB 1.505 40.561 39.000 0.094 0.000 1.218 201 F HN 0.533 nan 8.300 nan 0.000 0.484 202 Y N 0.717 121.144 120.300 0.211 0.000 2.479 202 Y HA 0.692 5.242 4.550 -0.001 0.000 0.338 202 Y C -2.090 173.875 175.900 0.108 0.000 1.055 202 Y CA -1.101 57.068 58.100 0.115 0.000 1.023 202 Y CB 1.491 39.986 38.460 0.060 0.000 1.287 202 Y HN 0.354 nan 8.280 nan 0.000 0.447 203 V N 6.653 126.407 119.914 -0.267 0.000 2.540 203 V HA 0.838 4.957 4.120 -0.001 0.000 0.302 203 V C -1.169 174.669 176.094 -0.428 0.000 1.035 203 V CA -0.817 61.353 62.300 -0.218 0.000 0.873 203 V CB 1.452 33.211 31.823 -0.107 0.000 0.992 203 V HN 0.693 nan 8.190 nan 0.000 0.428 204 V N 4.336 124.116 119.914 -0.223 0.000 3.023 204 V HA 0.471 4.591 4.120 -0.001 0.000 0.294 204 V C -0.511 175.561 176.094 -0.037 0.000 1.324 204 V CA -0.663 61.537 62.300 -0.165 0.000 0.979 204 V CB 2.357 34.079 31.823 -0.169 0.000 1.093 204 V HN 0.975 nan 8.190 nan 0.000 0.434 205 N N 3.323 122.006 118.700 -0.030 0.000 2.714 205 N HA -0.175 4.564 4.740 -0.001 0.000 0.252 205 N C 0.598 176.107 175.510 -0.002 0.000 1.014 205 N CA 1.358 54.405 53.050 -0.005 0.000 0.735 205 N CB -1.144 37.352 38.487 0.016 0.000 0.924 205 N HN 1.091 nan 8.380 nan 0.000 0.540 206 S N -2.114 113.577 115.700 -0.015 0.000 3.521 206 S HA -0.246 4.224 4.470 -0.001 0.000 0.328 206 S C 0.041 174.643 174.600 0.002 0.000 1.165 206 S CA 1.298 59.491 58.200 -0.011 0.000 0.941 206 S CB -0.706 62.487 63.200 -0.011 0.000 0.951 206 S HN 0.630 nan 8.310 nan 0.000 0.539 207 E N -0.124 120.087 120.200 0.018 0.000 2.187 207 E HA 0.541 4.891 4.350 -0.001 0.000 0.268 207 E C -0.621 176.026 176.600 0.079 0.000 0.896 207 E CA -0.879 55.548 56.400 0.046 0.000 0.766 207 E CB 1.655 31.397 29.700 0.070 0.000 1.142 207 E HN 0.170 nan 8.360 nan 0.000 0.408 208 L N 2.170 123.447 121.223 0.091 0.000 2.272 208 L HA 0.364 4.704 4.340 -0.001 0.000 0.289 208 L C -0.812 176.195 176.870 0.228 0.000 1.032 208 L CA 0.114 55.048 54.840 0.158 0.000 0.810 208 L CB 1.341 43.479 42.059 0.132 0.000 1.205 208 L HN 0.328 nan 8.230 nan 0.000 0.422 209 S N 3.525 119.409 115.700 0.306 0.000 2.621 209 S HA 0.707 5.177 4.470 -0.001 0.000 0.302 209 S C -1.251 173.509 174.600 0.267 0.000 1.093 209 S CA -0.594 57.766 58.200 0.267 0.000 1.017 209 S CB 1.604 64.932 63.200 0.214 0.000 1.077 209 S HN 0.836 nan 8.310 nan 0.000 0.517 210 C N 2.320 121.715 119.300 0.157 0.000 2.608 210 C HA 0.699 5.159 4.460 -0.001 0.000 0.325 210 C C -1.105 173.839 174.990 -0.076 0.000 1.147 210 C CA -0.349 58.625 59.018 -0.072 0.000 1.359 210 C CB 0.835 28.557 27.740 -0.030 0.000 1.912 210 C HN 0.978 nan 8.230 nan 0.000 0.466 211 Q N 4.061 123.733 119.800 -0.212 0.000 2.340 211 Q HA 0.711 5.050 4.340 -0.001 0.000 0.268 211 Q C -1.661 174.223 176.000 -0.193 0.000 1.031 211 Q CA -0.646 55.011 55.803 -0.243 0.000 0.804 211 Q CB 1.794 30.409 28.738 -0.206 0.000 1.286 211 Q HN 0.824 nan 8.270 nan 0.000 0.448 212 L N 4.347 125.454 121.223 -0.193 0.000 2.307 212 L HA 0.446 4.785 4.340 -0.001 0.000 0.284 212 L C -1.868 174.936 176.870 -0.111 0.000 1.023 212 L CA -0.482 54.269 54.840 -0.148 0.000 0.810 212 L CB 1.296 43.271 42.059 -0.140 0.000 1.231 212 L HN 0.720 nan 8.230 nan 0.000 0.423 213 Y N 4.383 124.615 120.300 -0.114 0.000 2.434 213 Y HA 0.422 4.971 4.550 -0.001 0.000 0.341 213 Y C -0.334 175.560 175.900 -0.011 0.000 0.965 213 Y CA -0.139 57.904 58.100 -0.095 0.000 1.205 213 Y CB 0.728 39.142 38.460 -0.077 0.000 1.121 213 Y HN 0.734 nan 8.280 nan 0.000 0.507 214 Q N 6.579 126.074 119.800 -0.509 0.000 2.340 214 Q HA 0.247 4.586 4.340 -0.001 0.000 0.259 214 Q C 0.988 176.769 176.000 -0.364 0.000 0.964 214 Q CA -0.676 55.015 55.803 -0.187 0.000 0.900 214 Q CB 0.865 29.613 28.738 0.017 0.000 1.228 214 Q HN 0.959 nan 8.270 nan 0.000 0.449 215 R N 1.515 121.968 120.500 -0.079 0.000 2.152 215 R HA 0.021 4.360 4.340 -0.001 0.000 0.232 215 R C 0.307 176.672 176.300 0.109 0.000 1.117 215 R CA 0.885 57.005 56.100 0.034 0.000 0.981 215 R CB 0.189 30.564 30.300 0.125 0.000 0.870 215 R HN 0.315 nan 8.270 nan 0.000 0.451 216 S N -0.725 115.068 115.700 0.156 0.000 2.546 216 S HA 0.618 5.087 4.470 -0.001 0.000 0.272 216 S C -1.201 173.535 174.600 0.226 0.000 1.140 216 S CA -0.328 58.024 58.200 0.253 0.000 0.920 216 S CB 2.119 65.512 63.200 0.323 0.000 1.083 216 S HN 0.456 nan 8.310 nan 0.000 0.476 217 G N 2.282 111.150 108.800 0.113 0.000 2.733 217 G HA2 0.419 4.379 3.960 -0.001 0.000 0.289 217 G HA3 0.419 4.379 3.960 -0.001 0.000 0.289 217 G C -1.745 172.899 174.900 -0.427 0.000 1.473 217 G CA -0.542 44.555 45.100 -0.005 0.000 1.123 217 G HN 0.601 nan 8.290 nan 0.000 0.544 218 D N 3.620 123.897 120.400 -0.205 0.000 2.352 218 D HA 0.109 4.749 4.640 -0.001 0.000 0.245 218 D C 1.698 178.023 176.300 0.040 0.000 1.224 218 D CA -0.593 53.331 54.000 -0.127 0.000 0.879 218 D CB 0.932 41.885 40.800 0.255 0.000 1.057 218 D HN 0.116 nan 8.370 nan 0.000 0.491 219 M N 2.899 122.515 119.600 0.027 0.000 2.149 219 M HA -0.060 4.419 4.480 -0.001 0.000 0.261 219 M C 1.940 178.390 176.300 0.249 0.000 1.064 219 M CA 1.150 56.543 55.300 0.155 0.000 1.102 219 M CB -1.183 31.451 32.600 0.057 0.000 1.369 219 M HN 0.499 nan 8.290 nan 0.000 0.408 220 G N -0.890 108.022 108.800 0.186 0.000 2.453 220 G HA2 0.059 4.018 3.960 -0.001 0.000 0.215 220 G HA3 0.059 4.018 3.960 -0.001 0.000 0.215 220 G C 1.487 176.434 174.900 0.079 0.000 1.147 220 G CA 0.456 45.629 45.100 0.121 0.000 0.802 220 G HN 0.400 nan 8.290 nan 0.000 0.535 221 L N -0.077 121.206 121.223 0.099 0.000 2.546 221 L HA 0.519 4.859 4.340 -0.001 0.000 0.182 221 L C 2.591 179.521 176.870 0.099 0.000 1.167 221 L CA 1.878 56.761 54.840 0.071 0.000 0.845 221 L CB -0.798 41.291 42.059 0.051 0.000 1.134 221 L HN 0.050 nan 8.230 nan 0.000 0.500 222 G N -0.255 108.609 108.800 0.106 0.000 2.404 222 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.215 222 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.215 222 G C 1.472 176.475 174.900 0.173 0.000 1.174 222 G CA 1.089 46.258 45.100 0.115 0.000 0.780 222 G HN 0.280 nan 8.290 nan 0.000 0.537 223 V N 2.194 122.210 119.914 0.170 0.000 2.278 223 V HA -0.168 3.952 4.120 -0.001 0.000 0.251 223 V C 0.415 176.508 176.094 -0.002 0.000 1.062 223 V CA 2.523 64.909 62.300 0.143 0.000 1.038 223 V CB -1.110 30.880 31.823 0.278 0.000 0.646 223 V HN 0.307 nan 8.190 nan 0.000 0.447 224 P HA -0.166 nan 4.420 nan 0.000 0.217 224 P C 1.692 178.943 177.300 -0.082 0.000 1.150 224 P CA 1.421 64.419 63.100 -0.170 0.000 0.832 224 P CB -0.113 31.510 31.700 -0.128 0.000 0.787 225 F N 0.856 120.755 119.950 -0.086 0.000 2.113 225 F HA -0.173 4.353 4.527 -0.001 0.000 0.297 225 F C 1.724 177.461 175.800 -0.105 0.000 1.103 225 F CA 1.699 59.662 58.000 -0.061 0.000 1.248 225 F CB -1.035 37.965 39.000 0.001 0.000 0.999 225 F HN -0.125 nan 8.300 nan 0.000 0.475 226 N N 0.576 119.404 118.700 0.212 0.000 2.069 226 N HA -0.220 4.520 4.740 -0.001 0.000 0.191 226 N C 1.967 177.408 175.510 -0.114 0.000 1.031 226 N CA 1.887 54.998 53.050 0.101 0.000 0.852 226 N CB -0.335 38.221 38.487 0.114 0.000 1.018 226 N HN 0.288 nan 8.380 nan 0.000 0.423 227 I N 1.144 121.526 120.570 -0.312 0.000 2.163 227 I HA -0.296 3.874 4.170 -0.001 0.000 0.243 227 I C 2.496 178.187 176.117 -0.711 0.000 1.085 227 I CA 1.089 62.061 61.300 -0.547 0.000 1.347 227 I CB -0.396 37.216 38.000 -0.647 0.000 1.044 227 I HN 0.210 nan 8.210 nan 0.000 0.408 228 A N -0.456 122.057 122.820 -0.512 0.000 1.933 228 A HA -0.231 4.089 4.320 -0.001 0.000 0.218 228 A C 2.475 179.893 177.584 -0.276 0.000 1.175 228 A CA 2.120 53.923 52.037 -0.390 0.000 0.628 228 A CB -0.783 18.107 19.000 -0.184 0.000 0.814 228 A HN 0.404 nan 8.150 nan 0.000 0.444 229 S N -1.592 113.883 115.700 -0.374 0.000 2.353 229 S HA -0.189 4.280 4.470 -0.001 0.000 0.222 229 S C 1.874 176.234 174.600 -0.399 0.000 1.035 229 S CA 1.739 59.714 58.200 -0.375 0.000 1.025 229 S CB -0.501 62.527 63.200 -0.286 0.000 0.902 229 S HN 0.622 nan 8.310 nan 0.000 0.440 230 Y N 1.295 121.367 120.300 -0.380 0.000 2.457 230 Y HA 0.261 4.810 4.550 -0.001 0.000 0.292 230 Y C 2.499 178.129 175.900 -0.449 0.000 1.125 230 Y CA 0.498 58.380 58.100 -0.363 0.000 1.254 230 Y CB -0.520 37.715 38.460 -0.376 0.000 1.012 230 Y HN 0.369 nan 8.280 nan 0.000 0.555 231 A N -0.196 122.270 122.820 -0.590 0.000 1.898 231 A HA -0.153 4.167 4.320 -0.001 0.000 0.216 231 A C 2.114 179.795 177.584 0.163 0.000 1.181 231 A CA 1.471 53.272 52.037 -0.393 0.000 0.620 231 A CB -0.944 17.481 19.000 -0.959 0.000 0.819 231 A HN 0.402 nan 8.150 nan 0.000 0.442 232 L N -0.615 120.744 121.223 0.228 0.000 2.017 232 L HA -0.110 4.229 4.340 -0.001 0.000 0.208 232 L C 2.224 179.138 176.870 0.074 0.000 1.073 232 L CA 2.058 57.021 54.840 0.205 0.000 0.745 232 L CB -0.690 41.326 42.059 -0.071 0.000 0.894 232 L HN 0.336 nan 8.230 nan 0.000 0.432 233 L N -0.760 120.466 121.223 0.005 0.000 2.042 233 L HA -0.202 4.137 4.340 -0.001 0.000 0.210 233 L C 2.325 179.314 176.870 0.199 0.000 1.076 233 L CA 2.550 57.425 54.840 0.058 0.000 0.749 233 L CB -1.226 40.857 42.059 0.040 0.000 0.893 233 L HN 0.377 nan 8.230 nan 0.000 0.432 234 T N -1.491 113.250 114.554 0.312 0.000 2.746 234 T HA -0.218 4.131 4.350 -0.001 0.000 0.267 234 T C 1.722 176.585 174.700 0.272 0.000 1.039 234 T CA 1.863 64.196 62.100 0.388 0.000 1.142 234 T CB -0.527 68.580 68.868 0.399 0.000 0.866 234 T HN 0.331 nan 8.240 nan 0.000 0.444 235 Y N 1.121 121.525 120.300 0.173 0.000 2.181 235 Y HA -0.073 4.477 4.550 -0.001 0.000 0.288 235 Y C 2.513 178.506 175.900 0.154 0.000 1.146 235 Y CA 1.143 59.348 58.100 0.175 0.000 1.164 235 Y CB -0.455 38.119 38.460 0.189 0.000 0.982 235 Y HN 0.174 nan 8.280 nan 0.000 0.515 236 M N -0.927 118.795 119.600 0.204 0.000 2.067 236 M HA -0.241 4.239 4.480 -0.001 0.000 0.260 236 M C 2.085 178.570 176.300 0.308 0.000 1.069 236 M CA 1.829 57.180 55.300 0.085 0.000 1.117 236 M CB -0.529 31.987 32.600 -0.139 0.000 1.334 236 M HN 0.198 nan 8.290 nan 0.000 0.407 237 I N -0.012 120.656 120.570 0.164 0.000 2.315 237 I HA -0.228 3.942 4.170 -0.001 0.000 0.248 237 I C 2.678 178.845 176.117 0.083 0.000 1.117 237 I CA 0.989 62.327 61.300 0.065 0.000 1.404 237 I CB -0.577 37.306 38.000 -0.196 0.000 1.071 237 I HN 0.263 nan 8.210 nan 0.000 0.419 238 A N 0.244 123.125 122.820 0.102 0.000 1.902 238 A HA -0.285 4.034 4.320 -0.001 0.000 0.217 238 A C 2.362 180.012 177.584 0.110 0.000 1.181 238 A CA 1.762 53.839 52.037 0.066 0.000 0.623 238 A CB -0.984 18.017 19.000 0.002 0.000 0.818 238 A HN 0.499 nan 8.150 nan 0.000 0.443 239 H N -0.109 119.030 119.070 0.114 0.000 2.387 239 H HA -0.063 4.492 4.556 -0.001 0.000 0.299 239 H C 1.757 177.163 175.328 0.131 0.000 1.090 239 H CA 1.682 57.825 56.048 0.158 0.000 1.332 239 H CB -0.059 29.886 29.762 0.306 0.000 1.386 239 H HN 0.337 nan 8.280 nan 0.000 0.516 240 I N 1.319 122.097 120.570 0.346 0.000 2.546 240 I HA -0.141 4.029 4.170 -0.001 0.000 0.255 240 I C 1.980 178.126 176.117 0.048 0.000 1.163 240 I CA 1.470 62.883 61.300 0.189 0.000 1.457 240 I CB -1.157 36.947 38.000 0.174 0.000 1.092 240 I HN 0.364 nan 8.210 nan 0.000 0.434 241 T N -2.509 112.063 114.554 0.030 0.000 3.105 241 T HA 0.344 4.693 4.350 -0.001 0.000 0.253 241 T C 1.385 176.067 174.700 -0.031 0.000 1.047 241 T CA 0.304 62.396 62.100 -0.012 0.000 0.944 241 T CB 0.180 69.035 68.868 -0.022 0.000 1.016 241 T HN 0.420 nan 8.240 nan 0.000 0.544 242 G N 1.412 110.182 108.800 -0.050 0.000 2.249 242 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.273 242 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.273 242 G C -0.186 174.687 174.900 -0.045 0.000 1.036 242 G CA 0.454 45.513 45.100 -0.068 0.000 0.824 242 G HN 0.644 nan 8.290 nan 0.000 0.504 243 L N -1.613 119.592 121.223 -0.031 0.000 2.286 243 L HA 0.704 5.043 4.340 -0.001 0.000 0.265 243 L C 0.399 177.253 176.870 -0.028 0.000 1.012 243 L CA -1.314 53.513 54.840 -0.021 0.000 0.818 243 L CB 1.611 43.666 42.059 -0.007 0.000 1.337 243 L HN 0.014 nan 8.230 nan 0.000 0.438 244 K N 1.157 121.542 120.400 -0.026 0.000 2.159 244 K HA 0.407 4.726 4.320 -0.001 0.000 0.266 244 K C -2.525 174.038 176.600 -0.062 0.000 0.975 244 K CA -1.611 54.647 56.287 -0.049 0.000 0.865 244 K CB 1.024 33.511 32.500 -0.022 0.000 1.087 244 K HN 0.156 nan 8.250 nan 0.000 0.446 245 P HA -0.033 nan 4.420 nan 0.000 0.267 245 P C -0.101 177.189 177.300 -0.017 0.000 1.205 245 P CA 0.152 63.160 63.100 -0.155 0.000 0.765 245 P CB 1.141 32.523 31.700 -0.528 0.000 0.828 246 G N 2.678 111.519 108.800 0.067 0.000 2.543 246 G HA2 0.120 4.079 3.960 -0.001 0.000 0.221 246 G HA3 0.120 4.079 3.960 -0.001 0.000 0.221 246 G C -0.444 174.528 174.900 0.120 0.000 1.902 246 G CA 0.145 45.304 45.100 0.097 0.000 0.838 246 G HN 0.392 nan 8.290 nan 0.000 0.650 247 D N -0.798 119.684 120.400 0.136 0.000 2.527 247 D HA 0.457 5.097 4.640 -0.001 0.000 0.233 247 D C -1.701 174.719 176.300 0.200 0.000 1.063 247 D CA -0.388 53.696 54.000 0.140 0.000 0.880 247 D CB 2.729 43.563 40.800 0.058 0.000 1.457 247 D HN 0.077 nan 8.370 nan 0.000 0.475 248 F N 1.947 121.956 119.950 0.099 0.000 2.427 248 F HA 0.480 5.007 4.527 -0.001 0.000 0.348 248 F C -1.272 174.615 175.800 0.145 0.000 1.125 248 F CA -0.881 57.180 58.000 0.103 0.000 0.989 248 F CB 0.515 39.566 39.000 0.085 0.000 1.165 248 F HN 0.088 nan 8.300 nan 0.000 0.442 249 I N 6.295 126.473 120.570 -0.653 0.000 2.321 249 I HA 0.202 4.371 4.170 -0.001 0.000 0.291 249 I C -0.724 174.888 176.117 -0.842 0.000 0.998 249 I CA -0.446 60.517 61.300 -0.561 0.000 1.227 249 I CB 0.949 38.752 38.000 -0.329 0.000 1.368 249 I HN 0.533 nan 8.210 nan 0.000 0.466 250 H N 4.972 123.628 119.070 -0.690 0.000 2.597 250 H HA 0.519 5.074 4.556 -0.001 0.000 0.303 250 H C -0.852 174.337 175.328 -0.231 0.000 1.057 250 H CA -0.218 55.564 56.048 -0.443 0.000 1.261 250 H CB 0.779 30.536 29.762 -0.008 0.000 1.397 250 H HN 0.551 nan 8.280 nan 0.000 0.461 251 T N 6.826 121.058 114.554 -0.536 0.000 2.794 251 T HA 0.410 4.760 4.350 -0.001 0.000 0.280 251 T C -0.228 174.038 174.700 -0.724 0.000 0.987 251 T CA -0.671 61.128 62.100 -0.501 0.000 0.993 251 T CB 0.539 69.236 68.868 -0.286 0.000 0.939 251 T HN 0.434 nan 8.240 nan 0.000 0.449 252 L N 2.131 122.991 121.223 -0.606 0.000 2.346 252 L HA 0.623 4.962 4.340 -0.001 0.000 0.274 252 L C 1.272 177.858 176.870 -0.473 0.000 1.007 252 L CA -0.678 53.846 54.840 -0.527 0.000 0.818 252 L CB 1.800 43.668 42.059 -0.318 0.000 1.284 252 L HN 0.821 nan 8.230 nan 0.000 0.424 253 G N 0.365 108.934 108.800 -0.384 0.000 2.542 253 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.211 253 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.211 253 G C 0.018 175.001 174.900 0.138 0.000 1.702 253 G CA 0.002 45.000 45.100 -0.170 0.000 0.935 253 G HN 0.587 nan 8.290 nan 0.000 0.509 254 D N 1.913 122.529 120.400 0.360 0.000 2.435 254 D HA 0.442 5.081 4.640 -0.001 0.000 0.230 254 D C 0.108 176.587 176.300 0.298 0.000 1.215 254 D CA -0.234 53.995 54.000 0.382 0.000 0.947 254 D CB 0.350 41.337 40.800 0.312 0.000 1.048 254 D HN 0.268 nan 8.370 nan 0.000 0.512 255 A N 5.398 128.323 122.820 0.174 0.000 2.309 255 A HA 0.457 4.777 4.320 -0.001 0.000 0.290 255 A C -0.051 177.600 177.584 0.112 0.000 1.206 255 A CA -0.396 51.680 52.037 0.065 0.000 0.850 255 A CB 0.324 19.340 19.000 0.027 0.000 1.118 255 A HN 0.746 nan 8.150 nan 0.000 0.523 256 H N 0.279 119.384 119.070 0.058 0.000 2.985 256 H HA 0.734 5.289 4.556 -0.001 0.000 0.360 256 H C -1.827 173.510 175.328 0.015 0.000 1.221 256 H CA -1.221 54.824 56.048 -0.005 0.000 1.121 256 H CB 1.401 31.105 29.762 -0.098 0.000 1.854 256 H HN 0.421 nan 8.280 nan 0.000 0.551 257 I N 1.926 122.557 120.570 0.102 0.000 2.478 257 I HA 0.167 4.337 4.170 -0.001 0.000 0.287 257 I C -0.881 175.267 176.117 0.052 0.000 1.042 257 I CA -0.792 60.586 61.300 0.130 0.000 1.067 257 I CB 1.674 39.736 38.000 0.103 0.000 1.233 257 I HN 0.429 nan 8.210 nan 0.000 0.431 258 Y N 5.143 125.567 120.300 0.206 0.000 2.480 258 Y HA 0.086 4.636 4.550 -0.001 0.000 0.338 258 Y C 1.434 177.320 175.900 -0.024 0.000 1.220 258 Y CA 0.073 58.195 58.100 0.036 0.000 1.430 258 Y CB 0.721 39.104 38.460 -0.129 0.000 1.311 258 Y HN 0.515 nan 8.280 nan 0.000 0.575 259 L N 1.717 122.971 121.223 0.052 0.000 2.043 259 L HA -0.309 4.030 4.340 -0.001 0.000 0.212 259 L C 1.609 178.495 176.870 0.026 0.000 1.075 259 L CA 2.190 57.048 54.840 0.030 0.000 0.752 259 L CB -0.530 41.539 42.059 0.016 0.000 0.891 259 L HN 0.778 nan 8.230 nan 0.000 0.432 260 N N -1.813 116.867 118.700 -0.034 0.000 2.575 260 N HA -0.139 4.600 4.740 -0.001 0.000 0.192 260 N C 1.170 176.713 175.510 0.055 0.000 1.200 260 N CA 0.378 53.406 53.050 -0.038 0.000 0.897 260 N CB -0.136 38.295 38.487 -0.094 0.000 0.990 260 N HN 0.534 nan 8.380 nan 0.000 0.449 261 H N -0.912 118.225 119.070 0.111 0.000 2.986 261 H HA 0.242 4.797 4.556 -0.001 0.000 0.267 261 H C 1.362 176.735 175.328 0.075 0.000 1.072 261 H CA -0.673 55.436 56.048 0.102 0.000 1.202 261 H CB 0.620 30.471 29.762 0.148 0.000 1.535 261 H HN 0.144 nan 8.280 nan 0.000 0.522 262 I N 1.365 122.035 120.570 0.167 0.000 2.099 262 I HA -0.249 3.921 4.170 -0.001 0.000 0.239 262 I C 2.146 178.309 176.117 0.076 0.000 1.066 262 I CA 1.457 62.815 61.300 0.097 0.000 1.324 262 I CB -0.661 37.374 38.000 0.059 0.000 1.037 262 I HN 0.337 nan 8.210 nan 0.000 0.401 263 E N 0.419 120.661 120.200 0.070 0.000 2.058 263 E HA -0.172 4.177 4.350 -0.001 0.000 0.194 263 E C 0.107 176.739 176.600 0.053 0.000 0.997 263 E CA 1.432 57.862 56.400 0.051 0.000 0.801 263 E CB -1.913 27.814 29.700 0.045 0.000 0.746 263 E HN 0.376 nan 8.360 nan 0.000 0.450 264 P HA -0.122 nan 4.420 nan 0.000 0.215 264 P C 1.679 179.007 177.300 0.047 0.000 1.157 264 P CA 1.054 64.191 63.100 0.060 0.000 0.868 264 P CB -0.081 31.667 31.700 0.080 0.000 0.788 265 L N -0.848 120.411 121.223 0.062 0.000 2.141 265 L HA -0.144 4.196 4.340 -0.001 0.000 0.209 265 L C 2.257 179.144 176.870 0.027 0.000 1.094 265 L CA 1.413 56.282 54.840 0.048 0.000 0.763 265 L CB -0.660 41.433 42.059 0.057 0.000 0.908 265 L HN 0.005 nan 8.230 nan 0.000 0.437 266 K N 0.159 120.574 120.400 0.025 0.000 2.148 266 K HA -0.100 4.219 4.320 -0.001 0.000 0.204 266 K C 2.039 178.641 176.600 0.002 0.000 1.050 266 K CA 1.131 57.424 56.287 0.010 0.000 0.942 266 K CB -0.051 32.456 32.500 0.011 0.000 0.724 266 K HN 0.321 nan 8.250 nan 0.000 0.446 267 I N 1.129 121.702 120.570 0.005 0.000 2.202 267 I HA -0.270 3.900 4.170 -0.001 0.000 0.242 267 I C 2.777 178.879 176.117 -0.025 0.000 1.091 267 I CA 1.133 62.427 61.300 -0.009 0.000 1.368 267 I CB -0.209 37.789 38.000 -0.003 0.000 1.058 267 I HN 0.245 nan 8.210 nan 0.000 0.410 268 Q N 0.958 120.754 119.800 -0.007 0.000 2.135 268 Q HA -0.206 4.134 4.340 -0.001 0.000 0.204 268 Q C 2.312 178.306 176.000 -0.011 0.000 0.981 268 Q CA 1.421 57.221 55.803 -0.006 0.000 0.856 268 Q CB -0.031 28.738 28.738 0.051 0.000 0.902 268 Q HN 0.526 nan 8.270 nan 0.000 0.425 269 L N 0.473 121.695 121.223 -0.002 0.000 2.353 269 L HA -0.193 4.146 4.340 -0.001 0.000 0.220 269 L C 2.160 179.017 176.870 -0.021 0.000 1.133 269 L CA 0.602 55.440 54.840 -0.004 0.000 0.798 269 L CB -0.247 41.807 42.059 -0.008 0.000 0.922 269 L HN 0.281 nan 8.230 nan 0.000 0.445 270 Q N -0.059 119.717 119.800 -0.041 0.000 2.331 270 Q HA 0.058 4.397 4.340 -0.001 0.000 0.203 270 Q C 0.613 176.554 176.000 -0.097 0.000 0.944 270 Q CA 0.378 56.150 55.803 -0.053 0.000 0.892 270 Q CB 0.046 28.755 28.738 -0.048 0.000 0.983 270 Q HN 0.470 nan 8.270 nan 0.000 0.482 271 R N 1.944 122.344 120.500 -0.166 0.000 2.537 271 R HA 0.080 4.420 4.340 -0.001 0.000 0.280 271 R C -0.383 175.810 176.300 -0.179 0.000 1.058 271 R CA -0.010 55.866 56.100 -0.375 0.000 1.057 271 R CB 0.275 30.177 30.300 -0.663 0.000 0.973 271 R HN 0.039 nan 8.270 nan 0.000 0.438 272 E N 5.007 125.161 120.200 -0.077 0.000 2.220 272 E HA 0.066 4.415 4.350 -0.001 0.000 0.272 272 E C -2.068 174.688 176.600 0.260 0.000 1.099 272 E CA -1.447 55.020 56.400 0.112 0.000 0.907 272 E CB 0.149 29.925 29.700 0.127 0.000 1.022 272 E HN 0.283 nan 8.360 nan 0.000 0.428 273 P HA -0.010 nan 4.420 nan 0.000 0.268 273 P C -0.510 176.800 177.300 0.018 0.000 1.204 273 P CA 0.140 63.291 63.100 0.085 0.000 0.768 273 P CB 0.796 32.505 31.700 0.014 0.000 0.842 274 R N 3.348 123.830 120.500 -0.030 0.000 2.758 274 R HA 0.539 4.878 4.340 -0.001 0.000 0.265 274 R C -2.165 174.064 176.300 -0.117 0.000 1.016 274 R CA -2.202 53.853 56.100 -0.074 0.000 1.040 274 R CB -0.082 30.149 30.300 -0.114 0.000 1.152 274 R HN 0.321 nan 8.270 nan 0.000 0.503 275 P HA -0.065 nan 4.420 nan 0.000 0.264 275 P C -0.723 176.606 177.300 0.048 0.000 1.193 275 P CA 0.330 63.402 63.100 -0.047 0.000 0.763 275 P CB 0.257 31.961 31.700 0.005 0.000 0.810 276 F N 5.060 125.050 119.950 0.066 0.000 2.545 276 F HA 0.109 4.636 4.527 -0.001 0.000 0.348 276 F C -1.035 174.803 175.800 0.063 0.000 1.163 276 F CA -1.545 56.498 58.000 0.071 0.000 1.331 276 F CB -0.809 38.222 39.000 0.052 0.000 1.138 276 F HN 0.324 nan 8.300 nan 0.000 0.602 277 P HA 0.191 nan 4.420 nan 0.000 0.289 277 P C -1.258 176.074 177.300 0.053 0.000 1.299 277 P CA -0.501 62.669 63.100 0.118 0.000 0.766 277 P CB 1.077 32.799 31.700 0.036 0.000 1.226 278 K N -0.553 119.828 120.400 -0.031 0.000 2.259 278 K HA 0.522 4.841 4.320 -0.001 0.000 0.249 278 K C -0.819 175.652 176.600 -0.214 0.000 0.942 278 K CA -0.931 55.331 56.287 -0.042 0.000 0.816 278 K CB 1.289 33.795 32.500 0.009 0.000 1.155 278 K HN 0.243 nan 8.250 nan 0.000 0.428 279 L N 2.722 123.779 121.223 -0.276 0.000 2.280 279 L HA 0.423 4.762 4.340 -0.001 0.000 0.287 279 L C -0.972 175.792 176.870 -0.176 0.000 1.023 279 L CA -0.245 54.299 54.840 -0.492 0.000 0.819 279 L CB 1.022 42.458 42.059 -1.039 0.000 1.212 279 L HN 0.421 nan 8.230 nan 0.000 0.420 280 R N 4.713 125.135 120.500 -0.130 0.000 2.294 280 R HA 0.610 4.949 4.340 -0.001 0.000 0.319 280 R C -0.911 175.364 176.300 -0.042 0.000 0.984 280 R CA -0.212 55.869 56.100 -0.032 0.000 0.861 280 R CB 1.140 31.417 30.300 -0.037 0.000 1.104 280 R HN 0.681 nan 8.270 nan 0.000 0.451 281 I N 5.994 126.555 120.570 -0.015 0.000 2.330 281 I HA 0.117 4.286 4.170 -0.001 0.000 0.286 281 I C 0.662 176.726 176.117 -0.088 0.000 1.025 281 I CA -0.266 60.937 61.300 -0.163 0.000 1.197 281 I CB 1.222 39.157 38.000 -0.107 0.000 1.358 281 I HN 0.560 nan 8.210 nan 0.000 0.467 282 L N 5.887 127.024 121.223 -0.143 0.000 2.622 282 L HA 0.146 4.486 4.340 -0.001 0.000 0.233 282 L C 0.943 177.786 176.870 -0.045 0.000 1.156 282 L CA 0.592 55.388 54.840 -0.072 0.000 0.866 282 L CB -0.626 41.388 42.059 -0.075 0.000 0.980 282 L HN 0.586 nan 8.230 nan 0.000 0.448 283 R N 0.471 120.946 120.500 -0.042 0.000 2.664 283 R HA 0.228 4.568 4.340 -0.001 0.000 0.266 283 R C -1.420 174.936 176.300 0.092 0.000 1.046 283 R CA -0.862 55.237 56.100 -0.002 0.000 0.885 283 R CB 1.650 31.919 30.300 -0.051 0.000 1.254 283 R HN -0.268 nan 8.270 nan 0.000 0.465 284 K N 2.388 122.857 120.400 0.114 0.000 2.310 284 K HA 0.267 4.587 4.320 -0.001 0.000 0.290 284 K C -1.233 175.428 176.600 0.101 0.000 1.077 284 K CA -0.170 56.238 56.287 0.201 0.000 0.922 284 K CB 0.868 33.401 32.500 0.056 0.000 1.057 284 K HN 0.320 nan 8.250 nan 0.000 0.479 285 V N 5.229 125.242 119.914 0.164 0.000 2.435 285 V HA 0.220 4.339 4.120 -0.001 0.000 0.290 285 V C 0.778 176.782 176.094 -0.150 0.000 1.030 285 V CA -0.620 61.536 62.300 -0.241 0.000 0.881 285 V CB 1.569 32.809 31.823 -0.972 0.000 0.983 285 V HN 0.793 nan 8.190 nan 0.000 0.445 286 E N 2.114 122.223 120.200 -0.151 0.000 2.102 286 E HA 0.094 4.444 4.350 -0.001 0.000 0.190 286 E C 0.238 176.777 176.600 -0.102 0.000 0.971 286 E CA 0.709 57.053 56.400 -0.094 0.000 0.821 286 E CB 0.260 29.919 29.700 -0.068 0.000 0.777 286 E HN 0.445 nan 8.360 nan 0.000 0.460 287 K N 0.794 121.107 120.400 -0.146 0.000 2.259 287 K HA 0.212 4.532 4.320 -0.001 0.000 0.252 287 K C 0.984 177.505 176.600 -0.132 0.000 0.936 287 K CA -0.615 55.614 56.287 -0.097 0.000 0.810 287 K CB 2.307 34.772 32.500 -0.057 0.000 1.143 287 K HN -0.099 nan 8.250 nan 0.000 0.427 288 I N 2.093 122.662 120.570 -0.003 0.000 2.315 288 I HA -0.299 3.870 4.170 -0.001 0.000 0.251 288 I C 0.681 176.904 176.117 0.176 0.000 1.125 288 I CA 1.957 63.352 61.300 0.157 0.000 1.392 288 I CB -0.073 38.032 38.000 0.174 0.000 1.065 288 I HN 0.610 nan 8.210 nan 0.000 0.424 289 D N 0.108 120.556 120.400 0.079 0.000 2.269 289 D HA -0.125 4.515 4.640 -0.001 0.000 0.208 289 D C 1.448 177.783 176.300 0.059 0.000 0.963 289 D CA 0.963 55.015 54.000 0.086 0.000 0.864 289 D CB -0.211 40.623 40.800 0.056 0.000 0.936 289 D HN 0.416 nan 8.370 nan 0.000 0.505 290 D N -0.138 120.241 120.400 -0.034 0.000 2.347 290 D HA -0.041 4.598 4.640 -0.001 0.000 0.213 290 D C 0.140 176.415 176.300 -0.043 0.000 0.985 290 D CA 0.161 54.117 54.000 -0.073 0.000 0.879 290 D CB -0.077 40.630 40.800 -0.155 0.000 0.919 290 D HN 0.164 nan 8.370 nan 0.000 0.526 291 F N 1.833 121.816 119.950 0.055 0.000 2.572 291 F HA 0.120 4.646 4.527 -0.001 0.000 0.370 291 F C 1.205 177.073 175.800 0.114 0.000 1.103 291 F CA 0.266 58.320 58.000 0.090 0.000 1.286 291 F CB 0.496 39.633 39.000 0.228 0.000 1.105 291 F HN -0.438 nan 8.300 nan 0.000 0.583 292 K N 1.573 122.176 120.400 0.339 0.000 2.385 292 K HA 0.631 4.951 4.320 -0.001 0.000 0.248 292 K C 0.564 177.324 176.600 0.267 0.000 0.955 292 K CA -0.659 55.755 56.287 0.213 0.000 0.816 292 K CB 1.935 34.499 32.500 0.106 0.000 1.250 292 K HN 0.518 nan 8.250 nan 0.000 0.434 293 A N 1.573 124.491 122.820 0.163 0.000 1.927 293 A HA -0.233 4.086 4.320 -0.001 0.000 0.220 293 A C 1.412 179.114 177.584 0.196 0.000 1.185 293 A CA 1.951 54.074 52.037 0.142 0.000 0.639 293 A CB -0.567 18.436 19.000 0.004 0.000 0.820 293 A HN 0.827 nan 8.150 nan 0.000 0.451 294 E N 0.744 121.008 120.200 0.107 0.000 2.401 294 E HA -0.090 4.259 4.350 -0.001 0.000 0.199 294 E C 0.799 177.407 176.600 0.013 0.000 1.023 294 E CA 0.999 57.436 56.400 0.061 0.000 0.859 294 E CB -0.222 29.496 29.700 0.030 0.000 0.780 294 E HN 0.598 nan 8.360 nan 0.000 0.523 295 D N -0.525 119.851 120.400 -0.039 0.000 2.355 295 D HA 0.006 4.646 4.640 -0.001 0.000 0.218 295 D C -0.315 175.649 176.300 -0.561 0.000 1.004 295 D CA 0.439 54.254 54.000 -0.308 0.000 0.880 295 D CB 0.121 40.670 40.800 -0.418 0.000 0.911 295 D HN 0.151 nan 8.370 nan 0.000 0.528 296 F N 0.247 120.188 119.950 -0.014 0.000 2.522 296 F HA 0.486 5.013 4.527 -0.001 0.000 0.324 296 F C 0.271 176.060 175.800 -0.018 0.000 1.077 296 F CA -1.022 56.958 58.000 -0.033 0.000 0.944 296 F CB 1.763 40.756 39.000 -0.011 0.000 1.175 296 F HN -0.442 nan 8.300 nan 0.000 0.468 297 Q N 2.427 122.270 119.800 0.072 0.000 2.263 297 Q HA 0.455 4.794 4.340 -0.001 0.000 0.262 297 Q C -1.516 174.352 176.000 -0.220 0.000 0.984 297 Q CA -0.293 55.488 55.803 -0.037 0.000 0.813 297 Q CB 1.558 30.273 28.738 -0.038 0.000 1.299 297 Q HN 0.458 nan 8.270 nan 0.000 0.428 298 I N 2.782 123.124 120.570 -0.380 0.000 2.371 298 I HA 0.280 4.449 4.170 -0.001 0.000 0.290 298 I C 0.140 176.087 176.117 -0.283 0.000 1.028 298 I CA -0.014 60.936 61.300 -0.584 0.000 1.345 298 I CB 1.266 38.688 38.000 -0.963 0.000 1.407 298 I HN 0.714 nan 8.210 nan 0.000 0.501 299 E N 4.408 124.481 120.200 -0.212 0.000 2.187 299 E HA 0.487 4.837 4.350 -0.001 0.000 0.268 299 E C 0.456 177.036 176.600 -0.035 0.000 0.896 299 E CA -0.487 55.858 56.400 -0.091 0.000 0.766 299 E CB 1.405 31.066 29.700 -0.065 0.000 1.142 299 E HN 0.820 nan 8.360 nan 0.000 0.408 300 G N 3.674 112.475 108.800 0.002 0.000 2.246 300 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.273 300 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.273 300 G C -0.721 174.234 174.900 0.093 0.000 1.055 300 G CA 0.520 45.639 45.100 0.032 0.000 0.851 300 G HN 0.498 nan 8.290 nan 0.000 0.500 301 Y N 0.883 121.138 120.300 -0.075 0.000 2.452 301 Y HA 0.561 5.110 4.550 -0.001 0.000 0.348 301 Y C 0.268 176.138 175.900 -0.050 0.000 0.985 301 Y CA -2.017 56.043 58.100 -0.067 0.000 1.214 301 Y CB 0.922 39.315 38.460 -0.113 0.000 1.136 301 Y HN 0.187 nan 8.280 nan 0.000 0.523 302 N N 8.356 126.912 118.700 -0.240 0.000 2.844 302 N HA 0.332 5.072 4.740 -0.001 0.000 0.268 302 N C -3.189 172.064 175.510 -0.429 0.000 1.574 302 N CA -1.916 50.948 53.050 -0.311 0.000 0.838 302 N CB 0.813 39.200 38.487 -0.167 0.000 1.177 302 N HN 0.268 nan 8.380 nan 0.000 0.495 303 P HA 0.137 nan 4.420 nan 0.000 0.277 303 P C -0.605 176.522 177.300 -0.290 0.000 1.240 303 P CA -0.131 62.697 63.100 -0.454 0.000 0.798 303 P CB 0.793 32.153 31.700 -0.567 0.000 0.979 304 H N 2.949 121.962 119.070 -0.094 0.000 3.004 304 H HA 0.077 4.633 4.556 -0.001 0.000 0.316 304 H C -1.480 173.819 175.328 -0.049 0.000 1.014 304 H CA -0.637 55.379 56.048 -0.054 0.000 1.454 304 H CB -0.283 29.468 29.762 -0.018 0.000 1.472 304 H HN 0.368 nan 8.280 nan 0.000 0.571 305 P HA -0.050 nan 4.420 nan 0.000 0.267 305 P C 0.143 177.468 177.300 0.042 0.000 1.200 305 P CA -0.055 63.059 63.100 0.023 0.000 0.772 305 P CB 0.764 32.470 31.700 0.010 0.000 0.855 306 T N 0.000 114.570 114.554 0.027 0.000 3.816 306 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 306 T CA 0.000 62.115 62.100 0.026 0.000 1.349 306 T CB 0.000 68.879 68.868 0.018 0.000 0.612 306 T HN 0.000 nan 8.240 nan 0.000 0.658