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 1olo_1_A DATA FIRST_RESID 2 DATA SEQUENCE ATHKPINILE AFAAAPPPLD YVLPNMVAGT VGALVSPGGA GKSMLALQLA DATA SEQUENCE AQIAGGPDLL EVGELPTGPV IYLPAEDPPT AIHHRLHALG AHLSAEERQA DATA SEQUENCE VADGLLIQPL IGSLPNIMAP EWFDGLKRAA EGRRLMVLDT LRRFHIEEEN DATA SEQUENCE ASGPMAQVIG RMEAIAADTG CSIVFLHHAX XXXXXXXXXX XXXXXXXXXV DATA SEQUENCE LVDNIRWQSY LSSMTSAEAE EWGVDDDQRR FFVRFGVSKA NYGAPFADRW DATA SEQUENCE FRRHDGGVLK PAVLERQRK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.420 177.584 -0.273 0.000 1.274 2 A CA 0.000 51.940 52.037 -0.162 0.000 0.836 2 A CB 0.000 18.871 19.000 -0.216 0.000 0.831 3 T N 1.961 116.249 114.554 -0.442 0.000 3.066 3 T HA 0.540 4.889 4.350 -0.001 0.000 0.318 3 T C -1.364 173.115 174.700 -0.368 0.000 0.979 3 T CA -0.294 61.616 62.100 -0.316 0.000 1.025 3 T CB 0.189 68.975 68.868 -0.137 0.000 1.002 3 T HN 0.560 nan 8.240 nan 0.000 0.453 4 H N 2.245 121.312 119.070 -0.004 0.000 2.463 4 H HA 0.389 4.945 4.556 -0.001 0.000 0.332 4 H C 0.250 175.571 175.328 -0.012 0.000 1.127 4 H CA -0.936 55.106 56.048 -0.009 0.000 1.238 4 H CB 1.730 31.486 29.762 -0.010 0.000 1.478 4 H HN 0.527 nan 8.280 nan 0.000 0.499 5 K N 2.228 122.685 120.400 0.097 0.000 2.258 5 K HA 0.288 4.607 4.320 -0.001 0.000 0.264 5 K C -2.501 174.127 176.600 0.047 0.000 1.007 5 K CA -1.349 54.967 56.287 0.048 0.000 0.941 5 K CB -0.248 32.265 32.500 0.022 0.000 0.966 5 K HN 0.220 nan 8.250 nan 0.000 0.480 6 P HA 0.001 nan 4.420 nan 0.000 0.268 6 P C -0.382 176.908 177.300 -0.018 0.000 1.208 6 P CA -0.290 62.810 63.100 -0.000 0.000 0.777 6 P CB 0.237 31.932 31.700 -0.009 0.000 0.875 7 I N 2.194 122.740 120.570 -0.039 0.000 2.618 7 I HA -0.023 4.147 4.170 -0.001 0.000 0.284 7 I C 1.019 177.090 176.117 -0.077 0.000 1.146 7 I CA 0.055 61.318 61.300 -0.062 0.000 1.425 7 I CB -0.707 37.243 38.000 -0.083 0.000 1.383 7 I HN 0.377 nan 8.210 nan 0.000 0.562 8 N N 6.850 125.503 118.700 -0.079 0.000 2.415 8 N HA 0.172 4.912 4.740 -0.001 0.000 0.250 8 N C 0.882 176.298 175.510 -0.156 0.000 1.127 8 N CA 0.007 53.003 53.050 -0.091 0.000 0.945 8 N CB 0.523 38.972 38.487 -0.063 0.000 1.196 8 N HN 0.483 nan 8.380 nan 0.000 0.499 9 I N 2.972 123.414 120.570 -0.213 0.000 2.233 9 I HA -0.241 3.929 4.170 -0.001 0.000 0.243 9 I C 2.005 177.818 176.117 -0.506 0.000 1.093 9 I CA 0.681 61.727 61.300 -0.423 0.000 1.380 9 I CB 0.015 37.766 38.000 -0.415 0.000 1.067 9 I HN 0.486 nan 8.210 nan 0.000 0.413 10 L N 0.495 121.580 121.223 -0.231 0.000 2.043 10 L HA -0.271 4.068 4.340 -0.001 0.000 0.212 10 L C 2.686 179.535 176.870 -0.035 0.000 1.075 10 L CA 1.632 56.437 54.840 -0.058 0.000 0.752 10 L CB -0.557 41.507 42.059 0.008 0.000 0.891 10 L HN 0.344 nan 8.230 nan 0.000 0.432 11 E N 0.129 120.288 120.200 -0.067 0.000 2.072 11 E HA -0.242 4.108 4.350 -0.001 0.000 0.191 11 E C 2.167 178.749 176.600 -0.031 0.000 0.985 11 E CA 1.172 57.553 56.400 -0.032 0.000 0.801 11 E CB 0.029 29.708 29.700 -0.036 0.000 0.750 11 E HN 0.479 nan 8.360 nan 0.000 0.452 12 A N 0.412 123.170 122.820 -0.103 0.000 1.972 12 A HA -0.135 4.184 4.320 -0.001 0.000 0.219 12 A C 1.811 179.426 177.584 0.053 0.000 1.169 12 A CA 0.980 52.972 52.037 -0.075 0.000 0.635 12 A CB -0.620 18.288 19.000 -0.153 0.000 0.810 12 A HN 0.291 nan 8.150 nan 0.000 0.446 13 F N -0.186 119.763 119.950 -0.002 0.000 2.259 13 F HA 0.064 4.590 4.527 -0.001 0.000 0.298 13 F C 2.648 178.448 175.800 0.000 0.000 1.088 13 F CA 0.293 58.292 58.000 -0.002 0.000 1.358 13 F CB -0.859 38.140 39.000 -0.002 0.000 1.040 13 F HN 0.276 nan 8.300 nan 0.000 0.505 14 A N -0.832 122.105 122.820 0.195 0.000 2.081 14 A HA 0.576 4.895 4.320 -0.001 0.000 0.214 14 A C 1.058 178.687 177.584 0.074 0.000 1.158 14 A CA 0.796 52.903 52.037 0.117 0.000 0.724 14 A CB -0.498 18.554 19.000 0.087 0.000 0.826 14 A HN 0.142 nan 8.150 nan 0.000 0.463 15 A N -0.876 121.985 122.820 0.068 0.000 2.455 15 A HA 0.668 4.987 4.320 -0.001 0.000 0.300 15 A C 0.124 177.736 177.584 0.046 0.000 1.040 15 A CA -0.095 51.970 52.037 0.047 0.000 0.697 15 A CB 0.556 19.574 19.000 0.031 0.000 1.265 15 A HN 1.438 nan 8.150 nan 0.000 0.407 16 A N 3.587 126.432 122.820 0.041 0.000 2.558 16 A HA 0.424 4.744 4.320 -0.001 0.000 0.262 16 A C -1.830 175.770 177.584 0.027 0.000 1.049 16 A CA -0.014 52.045 52.037 0.037 0.000 0.804 16 A CB -1.111 17.909 19.000 0.033 0.000 0.957 16 A HN 0.574 nan 8.150 nan 0.000 0.520 17 P HA 0.232 nan 4.420 nan 0.000 0.268 17 P C -2.195 175.110 177.300 0.008 0.000 1.208 17 P CA -0.789 62.317 63.100 0.010 0.000 0.777 17 P CB -0.239 31.464 31.700 0.005 0.000 0.875 18 P HA 0.110 nan 4.420 nan 0.000 0.266 18 P C -2.307 174.988 177.300 -0.008 0.000 1.193 18 P CA -0.704 62.394 63.100 -0.003 0.000 0.770 18 P CB -1.030 30.663 31.700 -0.012 0.000 0.836 19 P HA -0.001 nan 4.420 nan 0.000 0.266 19 P C 0.129 177.394 177.300 -0.058 0.000 1.186 19 P CA 0.305 63.406 63.100 0.002 0.000 0.767 19 P CB 0.237 31.953 31.700 0.026 0.000 0.820 20 L N 2.180 123.339 121.223 -0.106 0.000 2.490 20 L HA 0.022 4.362 4.340 -0.001 0.000 0.274 20 L C 0.896 177.523 176.870 -0.405 0.000 1.201 20 L CA 0.229 54.880 54.840 -0.315 0.000 0.869 20 L CB 0.001 41.758 42.059 -0.503 0.000 1.123 20 L HN 0.398 nan 8.230 nan 0.000 0.484 21 D N 2.767 122.941 120.400 -0.376 0.000 2.359 21 D HA 0.197 4.837 4.640 -0.001 0.000 0.230 21 D C -1.119 174.970 176.300 -0.352 0.000 1.118 21 D CA -0.077 53.770 54.000 -0.256 0.000 0.844 21 D CB 0.311 41.025 40.800 -0.143 0.000 1.059 21 D HN 0.108 nan 8.370 nan 0.000 0.493 22 Y N 2.679 122.946 120.300 -0.054 0.000 2.330 22 Y HA 0.207 4.757 4.550 -0.001 0.000 0.336 22 Y C 1.227 177.056 175.900 -0.119 0.000 1.036 22 Y CA -0.728 57.315 58.100 -0.094 0.000 1.125 22 Y CB 2.013 40.428 38.460 -0.074 0.000 1.194 22 Y HN 0.259 nan 8.280 nan 0.000 0.469 23 V N 4.839 124.734 119.914 -0.030 0.000 2.649 23 V HA 0.145 4.264 4.120 -0.001 0.000 0.248 23 V C 0.086 176.104 176.094 -0.127 0.000 1.054 23 V CA 1.279 63.521 62.300 -0.096 0.000 1.073 23 V CB -0.105 31.626 31.823 -0.153 0.000 0.699 23 V HN 0.652 nan 8.190 nan 0.000 0.463 24 L N -0.433 120.665 121.223 -0.209 0.000 2.341 24 L HA 0.520 4.860 4.340 -0.001 0.000 0.254 24 L C -2.653 174.098 176.870 -0.199 0.000 1.040 24 L CA -2.193 52.501 54.840 -0.243 0.000 0.837 24 L CB 2.268 44.035 42.059 -0.485 0.000 1.425 24 L HN -0.117 nan 8.230 nan 0.000 0.414 25 P HA 0.102 nan 4.420 nan 0.000 0.262 25 P C -0.479 176.748 177.300 -0.121 0.000 1.199 25 P CA 0.557 63.528 63.100 -0.215 0.000 0.763 25 P CB 0.132 31.534 31.700 -0.497 0.000 0.790 26 N N -0.359 118.157 118.700 -0.306 0.000 2.863 26 N HA -0.228 4.511 4.740 -0.001 0.000 0.245 26 N C -0.110 175.514 175.510 0.191 0.000 1.001 26 N CA 0.727 53.725 53.050 -0.087 0.000 0.901 26 N CB -1.303 37.254 38.487 0.117 0.000 1.124 26 N HN 0.453 nan 8.380 nan 0.000 0.582 27 M N 1.433 120.973 119.600 -0.100 0.000 2.114 27 M HA 0.353 4.832 4.480 -0.001 0.000 0.332 27 M C -0.617 175.656 176.300 -0.045 0.000 1.014 27 M CA -0.761 54.280 55.300 -0.432 0.000 0.956 27 M CB 0.989 32.749 32.600 -1.401 0.000 1.551 27 M HN -0.146 nan 8.290 nan 0.000 0.427 28 V N 4.625 124.526 119.914 -0.023 0.000 2.655 28 V HA 0.226 4.345 4.120 -0.001 0.000 0.300 28 V C 0.758 176.760 176.094 -0.153 0.000 1.044 28 V CA -0.327 61.882 62.300 -0.151 0.000 1.095 28 V CB 0.701 32.441 31.823 -0.138 0.000 0.952 28 V HN 0.948 nan 8.190 nan 0.000 0.485 29 A N 3.997 126.720 122.820 -0.162 0.000 2.477 29 A HA 0.527 4.847 4.320 -0.001 0.000 0.246 29 A C 1.391 178.920 177.584 -0.092 0.000 1.078 29 A CA 0.486 52.449 52.037 -0.123 0.000 0.770 29 A CB -0.288 18.648 19.000 -0.107 0.000 1.011 29 A HN 2.217 nan 8.150 nan 0.000 0.494 30 G N 1.382 110.138 108.800 -0.074 0.000 2.131 30 G HA2 -0.068 3.892 3.960 -0.001 0.000 0.223 30 G HA3 -0.068 3.892 3.960 -0.001 0.000 0.223 30 G C 0.360 175.242 174.900 -0.029 0.000 0.990 30 G CA 0.991 46.065 45.100 -0.042 0.000 0.671 30 G HN 2.162 nan 8.290 nan 0.000 0.521 31 T N -3.126 111.400 114.554 -0.048 0.000 2.807 31 T HA 0.787 5.136 4.350 -0.001 0.000 0.277 31 T C -0.302 174.384 174.700 -0.023 0.000 1.006 31 T CA -0.389 61.697 62.100 -0.023 0.000 1.006 31 T CB 2.729 71.583 68.868 -0.024 0.000 1.274 31 T HN 0.852 nan 8.240 nan 0.000 0.569 32 V N 0.622 120.548 119.914 0.020 0.000 2.459 32 V HA 0.787 4.906 4.120 -0.001 0.000 0.295 32 V C 0.712 176.835 176.094 0.048 0.000 1.029 32 V CA -0.252 62.077 62.300 0.050 0.000 0.874 32 V CB 1.017 32.915 31.823 0.125 0.000 0.985 32 V HN 1.308 nan 8.190 nan 0.000 0.438 33 G N 2.488 111.282 108.800 -0.010 0.000 2.730 33 G HA2 0.844 4.804 3.960 -0.001 0.000 0.289 33 G HA3 0.844 4.804 3.960 -0.001 0.000 0.289 33 G C -1.225 173.529 174.900 -0.244 0.000 1.341 33 G CA -0.368 44.788 45.100 0.093 0.000 0.932 33 G HN 1.070 nan 8.290 nan 0.000 0.481 34 A N -0.502 122.214 122.820 -0.175 0.000 2.386 34 A HA 0.743 5.063 4.320 -0.001 0.000 0.311 34 A C -1.481 175.994 177.584 -0.182 0.000 1.068 34 A CA -0.597 51.078 52.037 -0.605 0.000 0.743 34 A CB 1.932 20.565 19.000 -0.612 0.000 1.258 34 A HN 1.423 nan 8.150 nan 0.000 0.429 35 L N 3.096 124.244 121.223 -0.126 0.000 2.319 35 L HA 0.758 5.098 4.340 -0.001 0.000 0.281 35 L C -0.677 176.240 176.870 0.078 0.000 1.005 35 L CA -0.582 54.276 54.840 0.029 0.000 0.828 35 L CB 1.491 43.623 42.059 0.121 0.000 1.227 35 L HN 1.006 nan 8.230 nan 0.000 0.415 36 V N 4.004 123.982 119.914 0.106 0.000 2.680 36 V HA 1.032 5.151 4.120 -0.001 0.000 0.309 36 V C -0.727 175.475 176.094 0.179 0.000 1.052 36 V CA 0.623 63.024 62.300 0.168 0.000 0.908 36 V CB 1.844 33.805 31.823 0.230 0.000 1.001 36 V HN 1.267 nan 8.190 nan 0.000 0.431 37 S N 4.423 120.220 115.700 0.162 0.000 2.578 37 S HA 0.699 5.169 4.470 -0.001 0.000 0.272 37 S C -3.434 171.252 174.600 0.144 0.000 1.145 37 S CA -1.089 57.209 58.200 0.163 0.000 0.835 37 S CB 1.600 64.910 63.200 0.183 0.000 1.104 37 S HN 0.706 nan 8.310 nan 0.000 0.458 38 P HA 0.274 nan 4.420 nan 0.000 0.268 38 P C 0.431 177.790 177.300 0.098 0.000 1.208 38 P CA 0.386 63.534 63.100 0.080 0.000 0.777 38 P CB 0.040 31.773 31.700 0.056 0.000 0.875 39 G N 1.213 110.010 108.800 -0.005 0.000 2.305 39 G HA2 0.303 4.262 3.960 -0.001 0.000 0.243 39 G HA3 0.303 4.262 3.960 -0.001 0.000 0.243 39 G C 1.054 175.928 174.900 -0.043 0.000 1.288 39 G CA 0.368 45.374 45.100 -0.156 0.000 0.901 39 G HN 0.869 nan 8.290 nan 0.000 0.516 40 G N 1.032 109.840 108.800 0.013 0.000 2.213 40 G HA2 -0.010 3.950 3.960 -0.001 0.000 0.236 40 G HA3 -0.010 3.950 3.960 -0.001 0.000 0.236 40 G C 1.350 176.285 174.900 0.059 0.000 0.991 40 G CA 0.938 46.052 45.100 0.024 0.000 0.629 40 G HN 1.771 nan 8.290 nan 0.000 0.517 41 A N 0.083 122.958 122.820 0.092 0.000 2.167 41 A HA 0.549 4.869 4.320 -0.001 0.000 0.214 41 A C 2.393 180.048 177.584 0.119 0.000 1.151 41 A CA 2.211 54.315 52.037 0.111 0.000 0.735 41 A CB -0.357 18.724 19.000 0.136 0.000 0.802 41 A HN 2.469 nan 8.150 nan 0.000 0.467 42 G N -1.022 107.845 108.800 0.111 0.000 2.164 42 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.154 42 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.154 42 G C 0.797 175.751 174.900 0.090 0.000 1.014 42 G CA 0.395 45.550 45.100 0.093 0.000 0.683 42 G HN 0.368 nan 8.290 nan 0.000 0.500 43 K N 0.702 121.176 120.400 0.123 0.000 2.020 43 K HA -0.111 4.209 4.320 -0.001 0.000 0.212 43 K C 2.619 179.288 176.600 0.115 0.000 1.050 43 K CA 1.821 58.181 56.287 0.121 0.000 0.929 43 K CB -0.319 32.264 32.500 0.139 0.000 0.714 43 K HN 0.303 nan 8.250 nan 0.000 0.443 44 S N 0.932 116.715 115.700 0.138 0.000 2.392 44 S HA -0.222 4.248 4.470 -0.001 0.000 0.232 44 S C 1.846 176.481 174.600 0.059 0.000 1.041 44 S CA 1.757 60.049 58.200 0.153 0.000 1.026 44 S CB -0.190 63.099 63.200 0.148 0.000 0.845 44 S HN 0.247 nan 8.310 nan 0.000 0.465 45 M N 1.010 120.623 119.600 0.022 0.000 2.160 45 M HA 0.170 4.649 4.480 -0.001 0.000 0.264 45 M C 1.833 178.076 176.300 -0.096 0.000 1.073 45 M CA 1.092 56.366 55.300 -0.042 0.000 1.142 45 M CB -0.736 31.846 32.600 -0.030 0.000 1.358 45 M HN 0.268 nan 8.290 nan 0.000 0.422 46 L N 0.567 121.734 121.223 -0.093 0.000 2.013 46 L HA -0.110 4.230 4.340 -0.001 0.000 0.212 46 L C 2.286 179.084 176.870 -0.120 0.000 1.073 46 L CA 2.461 57.196 54.840 -0.176 0.000 0.753 46 L CB -1.202 40.755 42.059 -0.169 0.000 0.890 46 L HN 0.361 nan 8.230 nan 0.000 0.432 47 A N -0.923 121.896 122.820 -0.002 0.000 1.898 47 A HA -0.174 4.146 4.320 -0.001 0.000 0.216 47 A C 2.222 179.825 177.584 0.032 0.000 1.181 47 A CA 1.731 53.821 52.037 0.088 0.000 0.620 47 A CB -1.004 18.149 19.000 0.255 0.000 0.819 47 A HN 0.493 nan 8.150 nan 0.000 0.442 48 L N -0.068 121.095 121.223 -0.100 0.000 2.083 48 L HA -0.203 4.137 4.340 -0.001 0.000 0.209 48 L C 2.393 179.151 176.870 -0.186 0.000 1.083 48 L CA 2.275 56.937 54.840 -0.296 0.000 0.752 48 L CB -0.692 41.152 42.059 -0.358 0.000 0.899 48 L HN 0.505 nan 8.230 nan 0.000 0.433 49 Q N -1.319 118.382 119.800 -0.167 0.000 2.119 49 Q HA -0.166 4.174 4.340 -0.001 0.000 0.201 49 Q C 2.091 178.006 176.000 -0.142 0.000 0.972 49 Q CA 1.165 56.864 55.803 -0.174 0.000 0.847 49 Q CB -0.146 28.450 28.738 -0.237 0.000 0.903 49 Q HN 0.369 nan 8.270 nan 0.000 0.433 50 L N 0.244 121.392 121.223 -0.125 0.000 2.072 50 L HA -0.059 4.280 4.340 -0.001 0.000 0.205 50 L C 2.273 179.113 176.870 -0.050 0.000 1.079 50 L CA 1.723 56.510 54.840 -0.088 0.000 0.752 50 L CB -1.367 40.645 42.059 -0.077 0.000 0.906 50 L HN 0.126 nan 8.230 nan 0.000 0.436 51 A N -0.634 122.171 122.820 -0.025 0.000 1.908 51 A HA -0.179 4.140 4.320 -0.001 0.000 0.218 51 A C 2.430 179.997 177.584 -0.029 0.000 1.181 51 A CA 1.934 53.974 52.037 0.005 0.000 0.627 51 A CB -0.769 18.271 19.000 0.067 0.000 0.818 51 A HN 0.406 nan 8.150 nan 0.000 0.445 52 A N -0.980 121.802 122.820 -0.063 0.000 1.968 52 A HA -0.119 4.201 4.320 -0.001 0.000 0.217 52 A C 2.170 179.724 177.584 -0.050 0.000 1.169 52 A CA 1.567 53.568 52.037 -0.060 0.000 0.638 52 A CB -0.457 18.495 19.000 -0.081 0.000 0.812 52 A HN 0.696 nan 8.150 nan 0.000 0.446 53 Q N -0.263 119.503 119.800 -0.056 0.000 2.079 53 Q HA -0.103 4.237 4.340 -0.001 0.000 0.200 53 Q C 1.815 177.798 176.000 -0.029 0.000 0.974 53 Q CA 1.610 57.387 55.803 -0.044 0.000 0.840 53 Q CB -0.221 28.489 28.738 -0.048 0.000 0.898 53 Q HN 0.645 nan 8.270 nan 0.000 0.430 54 I N 1.027 121.580 120.570 -0.028 0.000 2.394 54 I HA -0.178 3.991 4.170 -0.001 0.000 0.251 54 I C 2.357 178.464 176.117 -0.016 0.000 1.136 54 I CA 0.840 62.127 61.300 -0.022 0.000 1.425 54 I CB -0.269 37.715 38.000 -0.027 0.000 1.079 54 I HN 0.259 nan 8.210 nan 0.000 0.425 55 A N 0.144 122.955 122.820 -0.015 0.000 2.070 55 A HA 0.047 4.366 4.320 -0.001 0.000 0.220 55 A C 1.972 179.548 177.584 -0.012 0.000 1.159 55 A CA 1.611 53.642 52.037 -0.011 0.000 0.656 55 A CB -0.595 18.400 19.000 -0.009 0.000 0.800 55 A HN 0.568 nan 8.150 nan 0.000 0.453 56 G N -3.211 105.580 108.800 -0.016 0.000 2.559 56 G HA2 0.161 4.121 3.960 -0.001 0.000 0.202 56 G HA3 0.161 4.121 3.960 -0.001 0.000 0.202 56 G C 0.650 175.540 174.900 -0.017 0.000 0.992 56 G CA 0.102 45.194 45.100 -0.014 0.000 0.764 56 G HN 1.164 nan 8.290 nan 0.000 0.525 57 G N 0.588 109.374 108.800 -0.024 0.000 2.651 57 G HA2 0.576 4.536 3.960 -0.001 0.000 0.260 57 G HA3 0.576 4.536 3.960 -0.001 0.000 0.260 57 G C -1.577 173.306 174.900 -0.028 0.000 1.216 57 G CA -0.323 44.759 45.100 -0.029 0.000 0.913 57 G HN 0.247 nan 8.290 nan 0.000 0.535 58 P HA 0.174 nan 4.420 nan 0.000 0.276 58 P C -0.823 176.456 177.300 -0.034 0.000 1.261 58 P CA -0.376 62.708 63.100 -0.025 0.000 0.800 58 P CB 1.147 32.833 31.700 -0.023 0.000 1.066 59 D N 0.485 120.871 120.400 -0.022 0.000 2.631 59 D HA 0.131 4.770 4.640 -0.001 0.000 0.227 59 D C 1.151 177.433 176.300 -0.031 0.000 1.146 59 D CA -0.100 53.889 54.000 -0.019 0.000 1.009 59 D CB -0.963 39.843 40.800 0.010 0.000 1.057 59 D HN 0.158 nan 8.370 nan 0.000 0.509 60 L N 1.064 122.241 121.223 -0.075 0.000 2.191 60 L HA -0.106 4.233 4.340 -0.001 0.000 0.212 60 L C 2.001 178.804 176.870 -0.111 0.000 1.103 60 L CA 0.754 55.527 54.840 -0.111 0.000 0.769 60 L CB -0.137 41.807 42.059 -0.191 0.000 0.908 60 L HN 0.401 nan 8.230 nan 0.000 0.438 61 L N -0.737 120.413 121.223 -0.122 0.000 2.554 61 L HA -0.014 4.326 4.340 -0.001 0.000 0.226 61 L C 0.533 177.503 176.870 0.167 0.000 1.137 61 L CA 0.120 54.897 54.840 -0.106 0.000 0.863 61 L CB -0.368 41.546 42.059 -0.242 0.000 0.985 61 L HN 0.241 nan 8.230 nan 0.000 0.451 62 E N -0.494 119.767 120.200 0.102 0.000 2.269 62 E HA -0.207 4.142 4.350 -0.001 0.000 0.223 62 E C 1.012 177.719 176.600 0.179 0.000 1.244 62 E CA 0.439 56.913 56.400 0.123 0.000 0.713 62 E CB -1.254 28.514 29.700 0.113 0.000 1.178 62 E HN 0.497 nan 8.360 nan 0.000 0.370 63 V N -2.476 117.567 119.914 0.214 0.000 3.623 63 V HA 0.398 4.517 4.120 -0.001 0.000 0.271 63 V C 0.927 177.172 176.094 0.251 0.000 1.248 63 V CA 0.698 63.195 62.300 0.329 0.000 1.156 63 V CB 0.077 32.141 31.823 0.402 0.000 0.870 63 V HN 0.672 nan 8.190 nan 0.000 0.453 64 G N 0.043 108.930 108.800 0.146 0.000 2.619 64 G HA2 -0.079 3.881 3.960 -0.001 0.000 0.686 64 G HA3 -0.079 3.881 3.960 -0.001 0.000 0.686 64 G C -0.803 174.142 174.900 0.076 0.000 1.256 64 G CA -0.680 44.483 45.100 0.106 0.000 0.826 64 G HN 0.332 nan 8.290 nan 0.000 0.619 65 E N -0.240 119.994 120.200 0.056 0.000 2.376 65 E HA 0.428 4.777 4.350 -0.001 0.000 0.266 65 E C 0.453 177.078 176.600 0.041 0.000 1.009 65 E CA 0.112 56.536 56.400 0.040 0.000 0.902 65 E CB 1.073 30.793 29.700 0.033 0.000 0.972 65 E HN 0.467 nan 8.360 nan 0.000 0.439 66 L N 4.611 125.851 121.223 0.028 0.000 2.346 66 L HA 0.381 4.721 4.340 -0.001 0.000 0.274 66 L C -2.089 174.790 176.870 0.016 0.000 1.007 66 L CA -2.188 52.666 54.840 0.024 0.000 0.818 66 L CB 1.697 43.761 42.059 0.009 0.000 1.284 66 L HN 0.228 nan 8.230 nan 0.000 0.424 67 P HA 0.026 nan 4.420 nan 0.000 0.266 67 P C -0.566 176.732 177.300 -0.003 0.000 1.193 67 P CA -0.068 63.037 63.100 0.008 0.000 0.770 67 P CB 0.421 32.124 31.700 0.006 0.000 0.836 68 T N -0.696 113.855 114.554 -0.004 0.000 2.945 68 T HA 0.821 5.171 4.350 -0.001 0.000 0.286 68 T C 0.085 174.779 174.700 -0.011 0.000 1.025 68 T CA -0.519 61.576 62.100 -0.008 0.000 1.039 68 T CB 1.802 70.666 68.868 -0.007 0.000 1.068 68 T HN 0.606 nan 8.240 nan 0.000 0.497 69 G N 0.621 109.414 108.800 -0.012 0.000 2.356 69 G HA2 0.549 4.508 3.960 -0.001 0.000 0.294 69 G HA3 0.549 4.508 3.960 -0.001 0.000 0.294 69 G C -3.495 171.400 174.900 -0.009 0.000 1.423 69 G CA -1.154 43.939 45.100 -0.011 0.000 0.806 69 G HN 0.661 nan 8.290 nan 0.000 0.527 70 P HA 0.402 nan 4.420 nan 0.000 0.268 70 P C -0.368 176.933 177.300 0.002 0.000 1.204 70 P CA -0.161 62.939 63.100 -0.000 0.000 0.768 70 P CB 1.269 32.969 31.700 -0.000 0.000 0.842 71 V N 4.732 124.654 119.914 0.014 0.000 2.769 71 V HA 0.525 4.644 4.120 -0.001 0.000 0.312 71 V C 0.043 176.167 176.094 0.050 0.000 1.061 71 V CA -0.736 61.580 62.300 0.027 0.000 0.931 71 V CB 2.295 34.138 31.823 0.035 0.000 1.010 71 V HN 0.469 nan 8.190 nan 0.000 0.433 72 I N 3.302 123.907 120.570 0.058 0.000 2.533 72 I HA 0.568 4.738 4.170 -0.001 0.000 0.290 72 I C -1.984 174.199 176.117 0.110 0.000 1.056 72 I CA -0.748 60.601 61.300 0.082 0.000 1.057 72 I CB 1.867 39.896 38.000 0.050 0.000 1.240 72 I HN 0.782 nan 8.210 nan 0.000 0.423 73 Y N 7.595 127.911 120.300 0.027 0.000 2.331 73 Y HA 0.599 5.148 4.550 -0.001 0.000 0.334 73 Y C -1.450 174.491 175.900 0.069 0.000 0.960 73 Y CA -0.695 57.425 58.100 0.033 0.000 1.130 73 Y CB 1.482 39.958 38.460 0.027 0.000 1.164 73 Y HN 0.443 nan 8.280 nan 0.000 0.458 74 L N 9.505 130.550 121.223 -0.296 0.000 2.408 74 L HA 0.412 4.752 4.340 -0.001 0.000 0.257 74 L C -2.538 174.323 176.870 -0.015 0.000 1.053 74 L CA -1.951 52.884 54.840 -0.009 0.000 0.922 74 L CB 1.040 43.183 42.059 0.139 0.000 1.261 74 L HN 0.493 nan 8.230 nan 0.000 0.458 75 P HA 0.146 nan 4.420 nan 0.000 0.282 75 P C 0.151 177.520 177.300 0.115 0.000 1.274 75 P CA -0.177 63.026 63.100 0.171 0.000 0.770 75 P CB 1.967 33.862 31.700 0.325 0.000 0.867 76 A N 3.338 126.204 122.820 0.077 0.000 2.431 76 A HA 0.133 4.452 4.320 -0.001 0.000 0.239 76 A C 1.317 178.874 177.584 -0.046 0.000 1.230 76 A CA 0.194 52.189 52.037 -0.070 0.000 0.928 76 A CB -0.057 18.746 19.000 -0.328 0.000 1.006 76 A HN 0.503 nan 8.150 nan 0.000 0.520 77 E N -0.553 119.665 120.200 0.029 0.000 2.453 77 E HA 0.074 4.424 4.350 -0.001 0.000 0.211 77 E C -0.783 175.838 176.600 0.035 0.000 0.897 77 E CA -0.166 56.255 56.400 0.035 0.000 1.063 77 E CB 0.446 30.201 29.700 0.092 0.000 1.080 77 E HN 0.300 nan 8.360 nan 0.000 0.512 78 D N 2.146 122.575 120.400 0.049 0.000 2.217 78 D HA 0.211 4.850 4.640 -0.001 0.000 0.243 78 D C -2.478 173.826 176.300 0.007 0.000 1.054 78 D CA -2.269 51.752 54.000 0.034 0.000 0.838 78 D CB 1.532 42.370 40.800 0.063 0.000 1.162 78 D HN -0.156 nan 8.370 nan 0.000 0.472 79 P HA 0.161 nan 4.420 nan 0.000 0.271 79 P C -2.101 175.149 177.300 -0.083 0.000 1.218 79 P CA -1.226 61.854 63.100 -0.034 0.000 0.780 79 P CB 0.544 32.226 31.700 -0.030 0.000 0.901 80 P HA -0.277 nan 4.420 nan 0.000 0.219 80 P C 1.552 178.549 177.300 -0.505 0.000 1.158 80 P CA 2.625 65.537 63.100 -0.314 0.000 0.895 80 P CB -0.670 30.927 31.700 -0.171 0.000 0.792 81 T N -2.500 111.937 114.554 -0.195 0.000 2.720 81 T HA -0.182 4.168 4.350 -0.001 0.000 0.268 81 T C 1.918 176.598 174.700 -0.034 0.000 1.037 81 T CA 1.518 63.591 62.100 -0.044 0.000 1.144 81 T CB -1.290 67.592 68.868 0.022 0.000 0.864 81 T HN 0.076 nan 8.240 nan 0.000 0.444 82 A N 1.354 124.139 122.820 -0.058 0.000 1.929 82 A HA 0.179 4.499 4.320 -0.001 0.000 0.216 82 A C 2.374 179.973 177.584 0.026 0.000 1.176 82 A CA 1.034 53.063 52.037 -0.014 0.000 0.628 82 A CB -0.759 18.223 19.000 -0.030 0.000 0.816 82 A HN 0.559 nan 8.150 nan 0.000 0.444 83 I N -0.756 119.779 120.570 -0.060 0.000 2.226 83 I HA -0.295 3.874 4.170 -0.001 0.000 0.245 83 I C 2.344 178.470 176.117 0.016 0.000 1.100 83 I CA 1.682 62.956 61.300 -0.045 0.000 1.374 83 I CB -0.704 37.241 38.000 -0.091 0.000 1.057 83 I HN 0.466 nan 8.210 nan 0.000 0.413 84 H N -1.145 117.974 119.070 0.081 0.000 2.319 84 H HA -0.288 4.268 4.556 -0.001 0.000 0.297 84 H C 2.329 177.730 175.328 0.122 0.000 1.097 84 H CA 1.983 58.081 56.048 0.083 0.000 1.285 84 H CB -0.367 29.433 29.762 0.063 0.000 1.368 84 H HN 0.405 nan 8.280 nan 0.000 0.495 85 H N 0.660 119.813 119.070 0.138 0.000 2.319 85 H HA -0.126 4.430 4.556 -0.001 0.000 0.299 85 H C 2.548 177.939 175.328 0.106 0.000 1.092 85 H CA 1.755 57.866 56.048 0.105 0.000 1.302 85 H CB 0.131 29.929 29.762 0.060 0.000 1.373 85 H HN 0.068 nan 8.280 nan 0.000 0.497 86 R N -0.302 120.313 120.500 0.192 0.000 2.066 86 R HA -0.039 4.301 4.340 -0.001 0.000 0.232 86 R C 2.501 178.823 176.300 0.036 0.000 1.131 86 R CA 1.368 57.528 56.100 0.100 0.000 0.955 86 R CB -0.238 30.105 30.300 0.071 0.000 0.851 86 R HN 0.344 nan 8.270 nan 0.000 0.432 87 L N -0.656 120.599 121.223 0.054 0.000 2.046 87 L HA -0.231 4.109 4.340 -0.001 0.000 0.208 87 L C 2.609 179.503 176.870 0.040 0.000 1.077 87 L CA 1.435 56.295 54.840 0.033 0.000 0.747 87 L CB -0.626 41.473 42.059 0.067 0.000 0.896 87 L HN 0.443 nan 8.230 nan 0.000 0.432 88 H N 0.076 119.139 119.070 -0.013 0.000 2.387 88 H HA -0.176 4.380 4.556 -0.001 0.000 0.299 88 H C 2.075 177.366 175.328 -0.062 0.000 1.099 88 H CA 1.578 57.601 56.048 -0.041 0.000 1.315 88 H CB 0.385 30.114 29.762 -0.055 0.000 1.380 88 H HN 0.363 nan 8.280 nan 0.000 0.513 89 A N 1.205 124.009 122.820 -0.027 0.000 1.877 89 A HA -0.142 4.177 4.320 -0.001 0.000 0.216 89 A C 2.509 180.096 177.584 0.005 0.000 1.186 89 A CA 1.353 53.364 52.037 -0.042 0.000 0.620 89 A CB -0.842 18.138 19.000 -0.034 0.000 0.822 89 A HN 0.412 nan 8.150 nan 0.000 0.443 90 L N 0.402 121.624 121.223 -0.002 0.000 2.012 90 L HA -0.058 4.282 4.340 -0.001 0.000 0.210 90 L C 2.407 179.283 176.870 0.009 0.000 1.073 90 L CA 2.401 57.250 54.840 0.016 0.000 0.748 90 L CB -1.291 40.736 42.059 -0.054 0.000 0.891 90 L HN 0.322 nan 8.230 nan 0.000 0.431 91 G N -0.838 107.906 108.800 -0.095 0.000 2.503 91 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.221 91 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.221 91 G C 1.558 176.343 174.900 -0.193 0.000 1.131 91 G CA 0.947 45.954 45.100 -0.154 0.000 0.756 91 G HN 0.686 nan 8.290 nan 0.000 0.572 92 A N -0.093 122.567 122.820 -0.267 0.000 2.178 92 A HA 0.030 4.349 4.320 -0.001 0.000 0.218 92 A C 1.915 179.269 177.584 -0.382 0.000 1.157 92 A CA 1.624 53.466 52.037 -0.325 0.000 0.689 92 A CB -0.472 18.311 19.000 -0.361 0.000 0.787 92 A HN 0.534 nan 8.150 nan 0.000 0.465 93 H N -1.223 117.764 119.070 -0.139 0.000 2.539 93 H HA 0.381 4.936 4.556 -0.001 0.000 0.269 93 H C -0.068 175.200 175.328 -0.100 0.000 0.980 93 H CA 0.168 56.144 56.048 -0.121 0.000 1.152 93 H CB 0.128 29.808 29.762 -0.137 0.000 1.407 93 H HN 0.296 nan 8.280 nan 0.000 0.564 94 L N 1.331 122.535 121.223 -0.030 0.000 2.322 94 L HA 0.308 4.648 4.340 -0.001 0.000 0.281 94 L C 0.404 177.244 176.870 -0.050 0.000 1.014 94 L CA -0.951 53.869 54.840 -0.034 0.000 0.815 94 L CB 1.687 43.724 42.059 -0.037 0.000 1.247 94 L HN 0.169 nan 8.230 nan 0.000 0.421 95 S N 1.706 117.384 115.700 -0.038 0.000 2.596 95 S HA 0.229 4.699 4.470 -0.001 0.000 0.260 95 S C 1.298 175.878 174.600 -0.034 0.000 1.336 95 S CA -0.003 58.176 58.200 -0.036 0.000 0.993 95 S CB 1.362 64.546 63.200 -0.027 0.000 0.923 95 S HN 0.719 nan 8.310 nan 0.000 0.567 96 A N 1.073 123.875 122.820 -0.030 0.000 1.917 96 A HA -0.155 4.165 4.320 -0.001 0.000 0.219 96 A C 2.014 179.585 177.584 -0.021 0.000 1.182 96 A CA 2.076 54.097 52.037 -0.025 0.000 0.633 96 A CB -1.320 17.667 19.000 -0.021 0.000 0.819 96 A HN 0.935 nan 8.150 nan 0.000 0.448 97 E N -0.011 120.178 120.200 -0.019 0.000 2.077 97 E HA -0.155 4.195 4.350 -0.001 0.000 0.193 97 E C 1.913 178.503 176.600 -0.017 0.000 0.989 97 E CA 1.516 57.907 56.400 -0.015 0.000 0.800 97 E CB -0.270 29.422 29.700 -0.013 0.000 0.746 97 E HN 0.777 nan 8.360 nan 0.000 0.452 98 E N 0.426 120.614 120.200 -0.020 0.000 2.106 98 E HA -0.100 4.249 4.350 -0.001 0.000 0.192 98 E C 2.075 178.660 176.600 -0.024 0.000 0.984 98 E CA 0.673 57.060 56.400 -0.021 0.000 0.806 98 E CB 0.006 29.692 29.700 -0.023 0.000 0.750 98 E HN 0.140 nan 8.360 nan 0.000 0.458 99 R N 0.551 121.035 120.500 -0.027 0.000 2.073 99 R HA -0.192 4.147 4.340 -0.001 0.000 0.234 99 R C 2.489 178.777 176.300 -0.019 0.000 1.134 99 R CA 1.592 57.675 56.100 -0.027 0.000 0.952 99 R CB -0.266 30.015 30.300 -0.031 0.000 0.850 99 R HN 0.210 nan 8.270 nan 0.000 0.433 100 Q N 0.558 120.349 119.800 -0.016 0.000 2.030 100 Q HA -0.192 4.148 4.340 -0.001 0.000 0.204 100 Q C 2.097 178.091 176.000 -0.010 0.000 0.986 100 Q CA 1.879 57.675 55.803 -0.012 0.000 0.843 100 Q CB -0.144 28.588 28.738 -0.010 0.000 0.904 100 Q HN 0.380 nan 8.270 nan 0.000 0.420 101 A N -0.011 122.801 122.820 -0.012 0.000 1.883 101 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 101 A C 2.242 179.819 177.584 -0.012 0.000 1.186 101 A CA 1.773 53.804 52.037 -0.011 0.000 0.624 101 A CB -0.926 18.066 19.000 -0.012 0.000 0.822 101 A HN 0.332 nan 8.150 nan 0.000 0.444 102 V N -0.278 119.626 119.914 -0.016 0.000 2.295 102 V HA -0.237 3.883 4.120 -0.001 0.000 0.246 102 V C 3.040 179.128 176.094 -0.010 0.000 1.049 102 V CA 1.997 64.286 62.300 -0.018 0.000 1.024 102 V CB -1.191 30.616 31.823 -0.027 0.000 0.648 102 V HN 0.625 nan 8.190 nan 0.000 0.447 103 A N -0.411 122.404 122.820 -0.008 0.000 2.015 103 A HA -0.217 4.103 4.320 -0.001 0.000 0.219 103 A C 1.930 179.515 177.584 0.003 0.000 1.163 103 A CA 1.789 53.825 52.037 -0.000 0.000 0.646 103 A CB -0.515 18.486 19.000 0.001 0.000 0.806 103 A HN 0.541 nan 8.150 nan 0.000 0.448 104 D N -0.529 119.871 120.400 -0.000 0.000 2.178 104 D HA -0.037 4.603 4.640 -0.001 0.000 0.202 104 D C 1.841 178.143 176.300 0.003 0.000 0.974 104 D CA 1.480 55.481 54.000 0.001 0.000 0.841 104 D CB -0.261 40.538 40.800 -0.002 0.000 0.953 104 D HN 0.468 nan 8.370 nan 0.000 0.478 105 G N -0.716 108.085 108.800 0.002 0.000 2.939 105 G HA2 0.180 4.140 3.960 -0.001 0.000 0.216 105 G HA3 0.180 4.140 3.960 -0.001 0.000 0.216 105 G C 0.433 175.339 174.900 0.009 0.000 1.125 105 G CA -0.231 44.870 45.100 0.003 0.000 0.766 105 G HN 0.145 nan 8.290 nan 0.000 0.541 106 L N 1.581 122.812 121.223 0.013 0.000 2.313 106 L HA 0.654 4.993 4.340 -0.001 0.000 0.283 106 L C -1.327 175.566 176.870 0.039 0.000 1.013 106 L CA -0.979 53.877 54.840 0.025 0.000 0.816 106 L CB 2.069 44.134 42.059 0.010 0.000 1.236 106 L HN 0.023 nan 8.230 nan 0.000 0.419 107 L N 6.296 127.555 121.223 0.059 0.000 2.322 107 L HA 0.585 4.925 4.340 -0.001 0.000 0.281 107 L C -0.957 175.981 176.870 0.113 0.000 1.014 107 L CA 0.005 54.888 54.840 0.071 0.000 0.815 107 L CB 1.552 43.648 42.059 0.061 0.000 1.247 107 L HN 0.411 nan 8.230 nan 0.000 0.421 108 I N 4.620 125.260 120.570 0.117 0.000 2.382 108 I HA 0.370 4.539 4.170 -0.001 0.000 0.286 108 I C -0.807 175.400 176.117 0.150 0.000 1.002 108 I CA -0.607 60.794 61.300 0.169 0.000 1.135 108 I CB 1.716 39.798 38.000 0.137 0.000 1.288 108 I HN 0.591 nan 8.210 nan 0.000 0.448 109 Q N 9.339 129.238 119.800 0.166 0.000 2.462 109 Q HA 0.462 4.801 4.340 -0.001 0.000 0.247 109 Q C -2.633 173.454 176.000 0.145 0.000 1.044 109 Q CA -1.959 53.928 55.803 0.140 0.000 0.803 109 Q CB 1.362 30.182 28.738 0.136 0.000 1.190 109 Q HN 0.226 nan 8.270 nan 0.000 0.507 110 P HA -0.001 nan 4.420 nan 0.000 0.269 110 P C -0.608 176.741 177.300 0.080 0.000 1.209 110 P CA -0.127 63.030 63.100 0.095 0.000 0.776 110 P CB 0.729 32.466 31.700 0.061 0.000 0.876 111 L N 2.424 123.672 121.223 0.040 0.000 3.386 111 L HA 0.353 4.693 4.340 -0.001 0.000 0.307 111 L C 0.359 177.183 176.870 -0.076 0.000 1.235 111 L CA -0.362 54.467 54.840 -0.018 0.000 1.056 111 L CB -0.521 41.485 42.059 -0.088 0.000 1.453 111 L HN 0.368 nan 8.230 nan 0.000 0.615 112 I N 0.489 121.036 120.570 -0.038 0.000 2.668 112 I HA 0.269 4.438 4.170 -0.001 0.000 0.285 112 I C 1.515 177.603 176.117 -0.048 0.000 1.168 112 I CA 1.518 62.787 61.300 -0.051 0.000 1.424 112 I CB 0.404 38.389 38.000 -0.025 0.000 1.377 112 I HN 0.554 nan 8.210 nan 0.000 0.560 113 G N 3.951 112.709 108.800 -0.071 0.000 2.179 113 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.260 113 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.260 113 G C 0.879 175.751 174.900 -0.046 0.000 0.977 113 G CA 0.615 45.684 45.100 -0.052 0.000 0.641 113 G HN 0.635 nan 8.290 nan 0.000 0.533 114 S N -0.100 115.559 115.700 -0.068 0.000 2.478 114 S HA 0.263 4.733 4.470 -0.001 0.000 0.222 114 S C 1.045 175.589 174.600 -0.094 0.000 1.008 114 S CA 0.704 58.898 58.200 -0.010 0.000 0.928 114 S CB 0.088 63.322 63.200 0.058 0.000 0.781 114 S HN 1.090 nan 8.310 nan 0.000 0.518 115 L N 0.766 121.833 121.223 -0.260 0.000 3.601 115 L HA -0.091 4.249 4.340 -0.001 0.000 0.469 115 L C -2.523 173.976 176.870 -0.618 0.000 1.294 115 L CA -0.145 54.493 54.840 -0.336 0.000 0.829 115 L CB -2.401 39.563 42.059 -0.158 0.000 1.628 115 L HN 0.168 nan 8.230 nan 0.000 0.868 116 P HA 0.201 nan 4.420 nan 0.000 0.268 116 P C -0.027 176.636 177.300 -1.062 0.000 1.205 116 P CA 0.103 61.971 63.100 -2.054 0.000 0.771 116 P CB 0.809 31.440 31.700 -1.782 0.000 0.858 117 N N 2.750 120.965 118.700 -0.809 0.000 2.577 117 N HA 0.138 4.877 4.740 -0.001 0.000 0.275 117 N C 0.455 176.027 175.510 0.104 0.000 1.091 117 N CA -0.516 52.431 53.050 -0.173 0.000 0.843 117 N CB 0.454 38.911 38.487 -0.050 0.000 1.295 117 N HN 0.307 nan 8.380 nan 0.000 0.530 118 I N 2.365 123.036 120.570 0.168 0.000 2.700 118 I HA -0.142 4.028 4.170 -0.001 0.000 0.261 118 I C 0.995 177.272 176.117 0.267 0.000 1.219 118 I CA 0.932 62.400 61.300 0.279 0.000 1.463 118 I CB 0.267 38.414 38.000 0.245 0.000 1.092 118 I HN 0.519 nan 8.210 nan 0.000 0.452 119 M N 0.528 120.232 119.600 0.174 0.000 2.595 119 M HA 0.165 4.645 4.480 -0.001 0.000 0.248 119 M C 0.945 177.321 176.300 0.126 0.000 1.119 119 M CA 0.235 55.603 55.300 0.113 0.000 1.079 119 M CB -1.218 31.426 32.600 0.074 0.000 1.472 119 M HN 0.198 nan 8.290 nan 0.000 0.501 120 A N 1.891 124.830 122.820 0.198 0.000 2.301 120 A HA 0.472 4.792 4.320 -0.001 0.000 0.298 120 A C -1.364 176.368 177.584 0.247 0.000 1.185 120 A CA -1.314 50.849 52.037 0.209 0.000 0.830 120 A CB 0.302 19.463 19.000 0.269 0.000 1.112 120 A HN 0.100 nan 8.150 nan 0.000 0.508 121 P HA -0.279 nan 4.420 nan 0.000 0.216 121 P C 1.046 178.456 177.300 0.183 0.000 1.153 121 P CA 1.964 65.169 63.100 0.174 0.000 0.858 121 P CB 0.036 31.789 31.700 0.089 0.000 0.789 122 E N -0.871 119.386 120.200 0.095 0.000 2.097 122 E HA -0.223 4.127 4.350 -0.001 0.000 0.196 122 E C 2.021 178.572 176.600 -0.081 0.000 1.000 122 E CA 1.254 57.629 56.400 -0.041 0.000 0.804 122 E CB -1.276 28.339 29.700 -0.142 0.000 0.740 122 E HN 0.308 nan 8.360 nan 0.000 0.454 123 W N 0.142 121.502 121.300 0.101 0.000 2.494 123 W HA 0.088 4.747 4.660 -0.001 0.000 0.286 123 W C 2.152 178.735 176.519 0.106 0.000 1.218 123 W CA 0.164 57.566 57.345 0.095 0.000 1.313 123 W CB -0.381 29.141 29.460 0.103 0.000 1.105 123 W HN 0.032 nan 8.180 nan 0.000 0.561 124 F N 2.013 122.120 119.950 0.261 0.000 2.091 124 F HA -0.314 4.212 4.527 -0.001 0.000 0.299 124 F C 1.938 177.802 175.800 0.106 0.000 1.103 124 F CA 2.263 60.360 58.000 0.162 0.000 1.228 124 F CB -0.572 38.492 39.000 0.108 0.000 0.984 124 F HN -0.227 nan 8.300 nan 0.000 0.477 125 D N 0.085 120.533 120.400 0.080 0.000 2.117 125 D HA -0.124 4.515 4.640 -0.001 0.000 0.197 125 D C 2.511 178.742 176.300 -0.114 0.000 0.987 125 D CA 1.499 55.474 54.000 -0.041 0.000 0.829 125 D CB -1.234 39.590 40.800 0.041 0.000 0.961 125 D HN 0.461 nan 8.370 nan 0.000 0.460 126 G N 0.886 109.636 108.800 -0.083 0.000 2.440 126 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.218 126 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.218 126 G C 1.800 176.682 174.900 -0.030 0.000 1.154 126 G CA 0.414 45.461 45.100 -0.089 0.000 0.767 126 G HN 0.250 nan 8.290 nan 0.000 0.552 127 L N -0.062 121.163 121.223 0.005 0.000 2.093 127 L HA 0.031 4.371 4.340 -0.001 0.000 0.208 127 L C 2.773 179.556 176.870 -0.145 0.000 1.085 127 L CA 1.308 56.139 54.840 -0.014 0.000 0.755 127 L CB -0.260 41.812 42.059 0.021 0.000 0.904 127 L HN 0.195 nan 8.230 nan 0.000 0.435 128 K N 0.803 121.021 120.400 -0.304 0.000 2.026 128 K HA -0.190 4.130 4.320 -0.001 0.000 0.208 128 K C 2.325 178.837 176.600 -0.146 0.000 1.048 128 K CA 1.416 57.527 56.287 -0.293 0.000 0.929 128 K CB 0.038 32.280 32.500 -0.430 0.000 0.713 128 K HN 0.310 nan 8.250 nan 0.000 0.439 129 R N -0.119 120.314 120.500 -0.113 0.000 2.120 129 R HA -0.015 4.325 4.340 -0.001 0.000 0.234 129 R C 2.145 178.418 176.300 -0.045 0.000 1.123 129 R CA 1.175 57.236 56.100 -0.066 0.000 0.975 129 R CB -0.508 29.760 30.300 -0.054 0.000 0.866 129 R HN 0.093 nan 8.270 nan 0.000 0.446 130 A N 1.469 124.267 122.820 -0.037 0.000 2.067 130 A HA 0.121 4.440 4.320 -0.001 0.000 0.219 130 A C 2.321 179.893 177.584 -0.020 0.000 1.158 130 A CA 1.225 53.255 52.037 -0.011 0.000 0.661 130 A CB -0.355 18.659 19.000 0.022 0.000 0.801 130 A HN 0.478 nan 8.150 nan 0.000 0.452 131 A N -0.547 122.247 122.820 -0.042 0.000 2.132 131 A HA 0.172 4.492 4.320 -0.001 0.000 0.213 131 A C 0.850 178.414 177.584 -0.035 0.000 1.154 131 A CA 0.086 52.098 52.037 -0.042 0.000 0.753 131 A CB -0.157 18.807 19.000 -0.060 0.000 0.826 131 A HN 0.532 nan 8.150 nan 0.000 0.469 132 E N -0.671 119.507 120.200 -0.036 0.000 2.415 132 E HA 0.339 4.689 4.350 -0.001 0.000 0.263 132 E C 1.244 177.832 176.600 -0.020 0.000 0.995 132 E CA 0.878 57.261 56.400 -0.029 0.000 0.915 132 E CB 0.113 29.795 29.700 -0.029 0.000 0.951 132 E HN 0.588 nan 8.360 nan 0.000 0.449 133 G N 3.644 112.433 108.800 -0.019 0.000 2.189 133 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.267 133 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.267 133 G C 0.245 175.137 174.900 -0.014 0.000 0.975 133 G CA 0.233 45.324 45.100 -0.015 0.000 0.644 133 G HN 0.458 nan 8.290 nan 0.000 0.537 134 R N -0.732 119.759 120.500 -0.016 0.000 2.643 134 R HA 0.606 4.945 4.340 -0.001 0.000 0.272 134 R C 1.305 177.592 176.300 -0.022 0.000 0.995 134 R CA -0.397 55.694 56.100 -0.015 0.000 1.032 134 R CB 1.058 31.351 30.300 -0.011 0.000 1.126 134 R HN 0.216 nan 8.270 nan 0.000 0.505 135 R N 0.657 121.144 120.500 -0.022 0.000 2.128 135 R HA 0.251 4.591 4.340 -0.001 0.000 0.211 135 R C 0.127 176.402 176.300 -0.042 0.000 1.067 135 R CA 0.696 56.777 56.100 -0.032 0.000 1.010 135 R CB 0.533 30.815 30.300 -0.030 0.000 0.922 135 R HN 0.419 nan 8.270 nan 0.000 0.457 136 L N 1.406 122.609 121.223 -0.034 0.000 2.431 136 L HA 0.461 4.801 4.340 -0.001 0.000 0.266 136 L C -1.592 175.261 176.870 -0.028 0.000 0.978 136 L CA -0.933 53.883 54.840 -0.041 0.000 0.822 136 L CB 2.287 44.325 42.059 -0.035 0.000 1.310 136 L HN 0.156 nan 8.230 nan 0.000 0.409 137 M N 5.070 124.642 119.600 -0.047 0.000 2.259 137 M HA 0.576 5.055 4.480 -0.001 0.000 0.304 137 M C -2.044 174.198 176.300 -0.098 0.000 1.019 137 M CA -0.520 54.744 55.300 -0.060 0.000 0.922 137 M CB 1.883 34.442 32.600 -0.068 0.000 1.600 137 M HN 0.309 nan 8.290 nan 0.000 0.433 138 V N 6.406 126.233 119.914 -0.146 0.000 2.409 138 V HA 0.462 4.581 4.120 -0.001 0.000 0.291 138 V C -0.510 175.339 176.094 -0.408 0.000 1.020 138 V CA -0.632 61.528 62.300 -0.233 0.000 0.848 138 V CB 1.668 33.374 31.823 -0.195 0.000 0.990 138 V HN 0.821 nan 8.190 nan 0.000 0.430 139 L N 4.412 125.420 121.223 -0.359 0.000 2.276 139 L HA 0.570 4.910 4.340 -0.001 0.000 0.286 139 L C -0.662 176.072 176.870 -0.226 0.000 1.024 139 L CA -0.220 54.293 54.840 -0.544 0.000 0.826 139 L CB 1.414 42.989 42.059 -0.807 0.000 1.211 139 L HN 0.580 nan 8.230 nan 0.000 0.422 140 D N 3.043 123.401 120.400 -0.070 0.000 2.446 140 D HA 0.273 4.913 4.640 -0.001 0.000 0.251 140 D C -0.108 176.305 176.300 0.188 0.000 1.137 140 D CA -0.156 53.863 54.000 0.032 0.000 0.890 140 D CB 1.333 42.098 40.800 -0.059 0.000 1.071 140 D HN 0.552 nan 8.370 nan 0.000 0.528 141 T N 0.145 114.804 114.554 0.175 0.000 2.937 141 T HA 0.243 4.593 4.350 -0.001 0.000 0.283 141 T C 1.309 176.174 174.700 0.274 0.000 1.012 141 T CA -0.799 61.372 62.100 0.119 0.000 0.997 141 T CB 1.094 69.883 68.868 -0.132 0.000 1.136 141 T HN 0.100 nan 8.240 nan 0.000 0.551 142 L N 0.442 121.799 121.223 0.224 0.000 2.127 142 L HA 0.047 4.386 4.340 -0.001 0.000 0.211 142 L C 2.683 179.722 176.870 0.282 0.000 1.089 142 L CA 1.740 56.700 54.840 0.200 0.000 0.757 142 L CB -1.092 40.918 42.059 -0.081 0.000 0.899 142 L HN 0.815 nan 8.230 nan 0.000 0.434 143 R N -0.403 120.208 120.500 0.184 0.000 2.200 143 R HA -0.113 4.227 4.340 -0.001 0.000 0.234 143 R C 1.810 178.032 176.300 -0.130 0.000 1.127 143 R CA 1.235 57.352 56.100 0.028 0.000 0.989 143 R CB -0.292 30.047 30.300 0.066 0.000 0.869 143 R HN 0.224 nan 8.270 nan 0.000 0.459 144 R N -0.846 119.635 120.500 -0.033 0.000 2.317 144 R HA 0.094 4.434 4.340 -0.001 0.000 0.208 144 R C 0.248 176.243 176.300 -0.508 0.000 0.914 144 R CA 0.294 56.234 56.100 -0.267 0.000 1.060 144 R CB 0.151 30.266 30.300 -0.309 0.000 1.015 144 R HN 0.236 nan 8.270 nan 0.000 0.498 145 F N -0.481 119.375 119.950 -0.157 0.000 2.639 145 F HA 0.152 4.678 4.527 -0.001 0.000 0.302 145 F C 0.382 176.154 175.800 -0.046 0.000 1.097 145 F CA -0.464 57.451 58.000 -0.142 0.000 1.294 145 F CB 0.133 39.083 39.000 -0.083 0.000 1.027 145 F HN 0.084 nan 8.300 nan 0.000 0.550 146 H N -2.098 116.953 119.070 -0.031 0.000 3.037 146 H HA 0.469 5.025 4.556 -0.001 0.000 0.336 146 H C -0.474 174.828 175.328 -0.044 0.000 1.323 146 H CA -1.332 54.698 56.048 -0.030 0.000 1.159 146 H CB 0.518 30.273 29.762 -0.012 0.000 1.882 146 H HN -0.000 nan 8.280 nan 0.000 0.535 147 I N -1.267 119.291 120.570 -0.019 0.000 3.762 147 I HA 0.422 4.591 4.170 -0.001 0.000 0.333 147 I C -0.633 175.525 176.117 0.068 0.000 1.566 147 I CA -0.534 60.727 61.300 -0.065 0.000 1.129 147 I CB 0.275 38.249 38.000 -0.043 0.000 1.218 147 I HN 0.302 nan 8.210 nan 0.000 0.456 148 E N 1.638 122.034 120.200 0.326 0.000 2.292 148 E HA 0.316 4.665 4.350 -0.001 0.000 0.258 148 E C -0.569 176.164 176.600 0.222 0.000 1.115 148 E CA -0.702 55.841 56.400 0.238 0.000 0.929 148 E CB 1.059 30.858 29.700 0.164 0.000 1.161 148 E HN 0.110 nan 8.360 nan 0.000 0.453 149 E N 0.999 121.272 120.200 0.123 0.000 2.217 149 E HA 0.014 4.363 4.350 -0.001 0.000 0.279 149 E C 0.277 176.938 176.600 0.102 0.000 1.068 149 E CA 0.305 56.763 56.400 0.097 0.000 0.882 149 E CB 0.363 30.094 29.700 0.052 0.000 1.039 149 E HN 0.333 nan 8.360 nan 0.000 0.418 150 E N 2.607 122.889 120.200 0.137 0.000 2.409 150 E HA -0.142 4.207 4.350 -0.001 0.000 0.198 150 E C 0.337 176.968 176.600 0.052 0.000 1.024 150 E CA 0.595 57.061 56.400 0.110 0.000 0.861 150 E CB 0.138 29.954 29.700 0.193 0.000 0.788 150 E HN 0.413 nan 8.360 nan 0.000 0.521 151 N N -0.430 118.299 118.700 0.048 0.000 2.235 151 N HA 0.088 4.828 4.740 -0.001 0.000 0.231 151 N C -0.599 174.921 175.510 0.017 0.000 1.177 151 N CA -0.206 52.864 53.050 0.032 0.000 0.874 151 N CB 0.635 39.148 38.487 0.043 0.000 1.097 151 N HN -0.097 nan 8.380 nan 0.000 0.518 152 A N 0.549 123.375 122.820 0.010 0.000 2.294 152 A HA 0.478 4.797 4.320 -0.001 0.000 0.316 152 A C 1.310 178.883 177.584 -0.018 0.000 1.359 152 A CA -0.282 51.755 52.037 0.000 0.000 0.956 152 A CB 0.276 19.280 19.000 0.006 0.000 1.155 152 A HN 0.382 nan 8.150 nan 0.000 0.544 153 S N 2.847 118.537 115.700 -0.016 0.000 2.382 153 S HA -0.092 4.377 4.470 -0.001 0.000 0.228 153 S C 1.858 176.439 174.600 -0.030 0.000 1.027 153 S CA 1.465 59.650 58.200 -0.024 0.000 0.991 153 S CB -0.705 62.487 63.200 -0.014 0.000 0.823 153 S HN 0.979 nan 8.310 nan 0.000 0.469 154 G N 3.077 111.863 108.800 -0.023 0.000 2.511 154 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.216 154 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.216 154 G C -0.606 174.272 174.900 -0.037 0.000 1.218 154 G CA 1.082 46.167 45.100 -0.025 0.000 0.788 154 G HN 0.534 nan 8.290 nan 0.000 0.560 155 P HA -0.074 nan 4.420 nan 0.000 0.216 155 P C 2.128 179.367 177.300 -0.101 0.000 1.150 155 P CA 1.190 64.259 63.100 -0.051 0.000 0.837 155 P CB -0.016 31.667 31.700 -0.028 0.000 0.786 156 M N -1.092 118.438 119.600 -0.117 0.000 2.229 156 M HA -0.032 4.448 4.480 -0.001 0.000 0.264 156 M C 2.049 178.269 176.300 -0.132 0.000 1.063 156 M CA 1.336 56.530 55.300 -0.177 0.000 1.114 156 M CB -2.005 30.497 32.600 -0.164 0.000 1.387 156 M HN -0.108 nan 8.290 nan 0.000 0.420 157 A N -0.188 122.584 122.820 -0.080 0.000 1.933 157 A HA -0.193 4.127 4.320 -0.001 0.000 0.218 157 A C 2.160 179.712 177.584 -0.054 0.000 1.175 157 A CA 1.412 53.417 52.037 -0.053 0.000 0.628 157 A CB -0.575 18.405 19.000 -0.033 0.000 0.814 157 A HN 0.586 nan 8.150 nan 0.000 0.444 158 Q N -0.540 119.223 119.800 -0.062 0.000 2.046 158 Q HA -0.110 4.230 4.340 -0.001 0.000 0.200 158 Q C 2.173 178.137 176.000 -0.060 0.000 0.975 158 Q CA 1.643 57.412 55.803 -0.056 0.000 0.836 158 Q CB -0.372 28.335 28.738 -0.052 0.000 0.896 158 Q HN 0.483 nan 8.270 nan 0.000 0.428 159 V N 0.891 120.743 119.914 -0.103 0.000 2.295 159 V HA -0.271 3.848 4.120 -0.001 0.000 0.246 159 V C 2.128 178.164 176.094 -0.098 0.000 1.049 159 V CA 1.689 63.915 62.300 -0.123 0.000 1.024 159 V CB -0.396 31.253 31.823 -0.289 0.000 0.648 159 V HN 0.312 nan 8.190 nan 0.000 0.447 160 I N 0.542 121.043 120.570 -0.114 0.000 2.315 160 I HA -0.126 4.044 4.170 -0.001 0.000 0.248 160 I C 2.553 178.677 176.117 0.011 0.000 1.117 160 I CA 1.569 62.837 61.300 -0.054 0.000 1.404 160 I CB -0.780 37.195 38.000 -0.041 0.000 1.071 160 I HN 0.366 nan 8.210 nan 0.000 0.419 161 G N 0.529 109.331 108.800 0.002 0.000 2.469 161 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.219 161 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.219 161 G C 1.801 176.736 174.900 0.057 0.000 1.150 161 G CA 0.639 45.752 45.100 0.022 0.000 0.763 161 G HN 0.290 nan 8.290 nan 0.000 0.561 162 R N -0.521 120.018 120.500 0.066 0.000 2.096 162 R HA 0.046 4.385 4.340 -0.001 0.000 0.235 162 R C 2.732 179.193 176.300 0.269 0.000 1.127 162 R CA 1.377 57.593 56.100 0.194 0.000 0.968 162 R CB -0.340 30.081 30.300 0.202 0.000 0.861 162 R HN 0.390 nan 8.270 nan 0.000 0.440 163 M N 0.174 119.859 119.600 0.143 0.000 2.175 163 M HA -0.133 4.347 4.480 -0.001 0.000 0.264 163 M C 1.837 178.198 176.300 0.101 0.000 1.063 163 M CA 1.611 56.973 55.300 0.103 0.000 1.119 163 M CB -0.116 32.530 32.600 0.076 0.000 1.377 163 M HN 0.134 nan 8.290 nan 0.000 0.415 164 E N 0.463 120.723 120.200 0.100 0.000 2.106 164 E HA -0.139 4.211 4.350 -0.001 0.000 0.192 164 E C 2.104 178.766 176.600 0.103 0.000 0.984 164 E CA 1.151 57.603 56.400 0.088 0.000 0.806 164 E CB -0.125 29.620 29.700 0.075 0.000 0.750 164 E HN 0.498 nan 8.360 nan 0.000 0.458 165 A N 1.255 124.158 122.820 0.138 0.000 1.898 165 A HA -0.163 4.157 4.320 -0.001 0.000 0.216 165 A C 2.168 179.844 177.584 0.154 0.000 1.181 165 A CA 1.004 53.138 52.037 0.163 0.000 0.620 165 A CB -0.531 18.602 19.000 0.223 0.000 0.819 165 A HN 0.121 nan 8.150 nan 0.000 0.442 166 I N -0.262 120.398 120.570 0.150 0.000 2.179 166 I HA -0.293 3.876 4.170 -0.001 0.000 0.242 166 I C 2.998 179.126 176.117 0.018 0.000 1.088 166 I CA 1.102 62.421 61.300 0.031 0.000 1.357 166 I CB -0.324 37.640 38.000 -0.060 0.000 1.051 166 I HN 0.367 nan 8.210 nan 0.000 0.409 167 A N 0.633 123.472 122.820 0.031 0.000 1.877 167 A HA -0.185 4.134 4.320 -0.001 0.000 0.216 167 A C 2.516 180.115 177.584 0.026 0.000 1.186 167 A CA 1.978 54.025 52.037 0.016 0.000 0.620 167 A CB -0.888 18.122 19.000 0.017 0.000 0.822 167 A HN 0.444 nan 8.150 nan 0.000 0.443 168 A N -0.091 122.762 122.820 0.055 0.000 1.898 168 A HA -0.144 4.176 4.320 -0.001 0.000 0.216 168 A C 1.751 179.361 177.584 0.044 0.000 1.181 168 A CA 1.768 53.851 52.037 0.077 0.000 0.620 168 A CB -0.516 18.567 19.000 0.139 0.000 0.819 168 A HN 0.473 nan 8.150 nan 0.000 0.442 169 D N -0.400 120.020 120.400 0.033 0.000 2.117 169 D HA -0.108 4.532 4.640 -0.001 0.000 0.198 169 D C 2.108 178.406 176.300 -0.003 0.000 0.982 169 D CA 2.136 56.141 54.000 0.008 0.000 0.828 169 D CB -0.454 40.360 40.800 0.023 0.000 0.967 169 D HN 0.635 nan 8.370 nan 0.000 0.464 170 T N -4.063 110.487 114.554 -0.005 0.000 3.014 170 T HA 0.369 4.718 4.350 -0.001 0.000 0.250 170 T C 1.736 176.427 174.700 -0.015 0.000 1.060 170 T CA 0.821 62.911 62.100 -0.016 0.000 1.040 170 T CB 0.858 69.708 68.868 -0.028 0.000 0.971 170 T HN 0.204 nan 8.240 nan 0.000 0.497 171 G N 0.561 109.355 108.800 -0.010 0.000 2.225 171 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.254 171 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.254 171 G C 0.435 175.319 174.900 -0.026 0.000 0.988 171 G CA -0.041 45.050 45.100 -0.015 0.000 0.625 171 G HN 0.918 nan 8.290 nan 0.000 0.527 172 C N 2.944 122.227 119.300 -0.027 0.000 2.566 172 C HA 0.670 5.129 4.460 -0.001 0.000 0.393 172 C C 1.374 176.339 174.990 -0.042 0.000 1.309 172 C CA 0.212 59.209 59.018 -0.036 0.000 1.801 172 C CB -0.621 27.098 27.740 -0.035 0.000 2.493 172 C HN 0.574 nan 8.230 nan 0.000 0.575 173 S N 5.474 121.139 115.700 -0.058 0.000 2.572 173 S HA 0.386 4.855 4.470 -0.001 0.000 0.279 173 S C -0.231 174.329 174.600 -0.067 0.000 1.341 173 S CA -0.040 58.116 58.200 -0.074 0.000 1.043 173 S CB 0.365 63.494 63.200 -0.117 0.000 0.887 173 S HN 0.689 nan 8.310 nan 0.000 0.516 174 I N 2.432 122.969 120.570 -0.054 0.000 2.389 174 I HA 0.336 4.506 4.170 -0.001 0.000 0.288 174 I C -0.809 175.277 176.117 -0.051 0.000 0.999 174 I CA -0.639 60.636 61.300 -0.042 0.000 1.129 174 I CB 1.653 39.651 38.000 -0.004 0.000 1.288 174 I HN 0.234 nan 8.210 nan 0.000 0.444 175 V N 7.030 126.898 119.914 -0.076 0.000 2.398 175 V HA 0.404 4.524 4.120 -0.001 0.000 0.286 175 V C -0.332 175.723 176.094 -0.064 0.000 1.026 175 V CA -0.580 61.660 62.300 -0.099 0.000 0.868 175 V CB 1.207 32.986 31.823 -0.074 0.000 0.982 175 V HN 0.502 nan 8.190 nan 0.000 0.443 176 F N 4.791 124.723 119.950 -0.029 0.000 2.458 176 F HA 0.837 5.363 4.527 -0.001 0.000 0.330 176 F C -0.649 175.157 175.800 0.010 0.000 1.082 176 F CA -1.349 56.609 58.000 -0.070 0.000 0.995 176 F CB 0.789 39.734 39.000 -0.092 0.000 1.170 176 F HN 0.199 nan 8.300 nan 0.000 0.478 177 L N 2.334 123.680 121.223 0.205 0.000 2.344 177 L HA 0.514 4.853 4.340 -0.001 0.000 0.272 177 L C -1.087 175.954 176.870 0.285 0.000 1.035 177 L CA -0.901 54.027 54.840 0.145 0.000 0.807 177 L CB 1.578 43.670 42.059 0.055 0.000 1.237 177 L HN 0.819 nan 8.230 nan 0.000 0.442 178 H N 0.690 119.807 119.070 0.079 0.000 2.877 178 H HA 0.356 4.911 4.556 -0.001 0.000 0.347 178 H C -0.941 174.402 175.328 0.024 0.000 1.042 178 H CA -0.589 55.509 56.048 0.084 0.000 1.276 178 H CB 1.001 30.919 29.762 0.259 0.000 1.681 178 H HN 0.414 nan 8.280 nan 0.000 0.521 179 H N 3.356 122.235 119.070 -0.318 0.000 2.819 179 H HA 0.418 4.973 4.556 -0.001 0.000 0.303 179 H C 0.408 175.462 175.328 -0.458 0.000 1.058 179 H CA 0.427 56.316 56.048 -0.265 0.000 1.471 179 H CB 0.571 30.251 29.762 -0.136 0.000 1.480 179 H HN 0.747 nan 8.280 nan 0.000 0.517 202 L N 1.592 122.786 121.223 -0.048 0.000 2.275 202 L HA 0.011 4.350 4.340 -0.001 0.000 0.215 202 L C 2.210 179.086 176.870 0.009 0.000 1.119 202 L CA 2.840 57.632 54.840 -0.081 0.000 0.790 202 L CB -0.092 41.816 42.059 -0.251 0.000 0.919 202 L HN 0.513 nan 8.230 nan 0.000 0.443 203 V N -4.796 115.124 119.914 0.009 0.000 3.085 203 V HA 0.070 4.189 4.120 -0.001 0.000 0.245 203 V C 1.852 177.961 176.094 0.025 0.000 1.114 203 V CA 0.704 63.023 62.300 0.031 0.000 1.108 203 V CB -0.371 31.466 31.823 0.024 0.000 0.798 203 V HN 0.176 nan 8.190 nan 0.000 0.471 204 D N 2.010 122.420 120.400 0.016 0.000 2.228 204 D HA -0.153 4.486 4.640 -0.001 0.000 0.203 204 D C 1.247 177.560 176.300 0.021 0.000 0.988 204 D CA 1.758 55.767 54.000 0.014 0.000 0.864 204 D CB -0.294 40.511 40.800 0.009 0.000 0.928 204 D HN 0.596 nan 8.370 nan 0.000 0.469 205 N N -0.019 118.699 118.700 0.030 0.000 2.291 205 N HA 0.080 4.819 4.740 -0.001 0.000 0.244 205 N C -0.356 175.190 175.510 0.061 0.000 1.216 205 N CA -0.188 52.883 53.050 0.036 0.000 0.879 205 N CB 1.543 40.044 38.487 0.023 0.000 1.167 205 N HN 0.059 nan 8.380 nan 0.000 0.515 206 I N 0.863 121.478 120.570 0.075 0.000 2.412 206 I HA 0.262 4.431 4.170 -0.001 0.000 0.296 206 I C 1.624 177.790 176.117 0.083 0.000 0.987 206 I CA -0.349 61.012 61.300 0.101 0.000 1.180 206 I CB 1.947 40.022 38.000 0.126 0.000 1.340 206 I HN -0.113 nan 8.210 nan 0.000 0.455 207 R N 3.115 123.678 120.500 0.106 0.000 2.161 207 R HA -0.040 4.300 4.340 -0.001 0.000 0.213 207 R C -0.397 176.008 176.300 0.175 0.000 1.055 207 R CA 0.780 56.949 56.100 0.115 0.000 0.996 207 R CB 0.345 30.709 30.300 0.107 0.000 0.901 207 R HN 0.587 nan 8.270 nan 0.000 0.456 208 W N 1.119 122.401 121.300 -0.029 0.000 2.656 208 W HA 0.283 4.943 4.660 -0.000 0.000 0.327 208 W C -1.085 175.384 176.519 -0.083 0.000 1.041 208 W CA -0.496 56.818 57.345 -0.051 0.000 1.229 208 W CB 1.341 30.768 29.460 -0.055 0.000 1.397 208 W HN -0.248 nan 8.180 nan 0.000 0.479 209 Q N 4.416 123.864 119.800 -0.587 0.000 2.263 209 Q HA 0.377 4.717 4.340 -0.001 0.000 0.266 209 Q C -0.875 174.582 176.000 -0.905 0.000 1.002 209 Q CA -0.251 55.221 55.803 -0.551 0.000 0.790 209 Q CB 2.231 30.814 28.738 -0.258 0.000 1.272 209 Q HN 0.614 nan 8.270 nan 0.000 0.435 210 S N 2.261 117.428 115.700 -0.889 0.000 2.689 210 S HA 0.840 5.310 4.470 -0.001 0.000 0.306 210 S C -0.885 173.571 174.600 -0.241 0.000 1.104 210 S CA -0.551 57.216 58.200 -0.723 0.000 0.973 210 S CB 1.397 64.121 63.200 -0.792 0.000 1.121 210 S HN 0.563 nan 8.310 nan 0.000 0.523 211 Y N -0.960 119.194 120.300 -0.244 0.000 2.615 211 Y HA 0.869 5.418 4.550 -0.001 0.000 0.341 211 Y C -1.904 174.048 175.900 0.088 0.000 1.089 211 Y CA -1.665 56.396 58.100 -0.065 0.000 1.049 211 Y CB 0.750 39.145 38.460 -0.108 0.000 1.296 211 Y HN 0.614 nan 8.280 nan 0.000 0.470 212 L N 2.090 123.465 121.223 0.253 0.000 2.381 212 L HA 0.698 5.038 4.340 -0.001 0.000 0.268 212 L C -0.778 176.286 176.870 0.324 0.000 0.997 212 L CA -0.466 54.526 54.840 0.255 0.000 0.818 212 L CB 2.056 44.257 42.059 0.237 0.000 1.310 212 L HN 0.832 nan 8.230 nan 0.000 0.416 213 S N 1.402 117.271 115.700 0.282 0.000 2.733 213 S HA 0.524 4.994 4.470 -0.001 0.000 0.294 213 S C -0.765 173.963 174.600 0.214 0.000 1.149 213 S CA -0.452 57.881 58.200 0.222 0.000 1.034 213 S CB 0.768 64.089 63.200 0.201 0.000 1.015 213 S HN 0.615 nan 8.310 nan 0.000 0.486 214 S N 4.767 120.588 115.700 0.202 0.000 2.546 214 S HA 0.081 4.551 4.470 -0.001 0.000 0.290 214 S C 0.452 175.224 174.600 0.286 0.000 1.290 214 S CA -0.078 58.259 58.200 0.228 0.000 1.069 214 S CB 0.145 63.435 63.200 0.150 0.000 0.846 214 S HN 0.840 nan 8.310 nan 0.000 0.495 215 M N 4.306 124.148 119.600 0.404 0.000 2.284 215 M HA 0.007 4.487 4.480 -0.001 0.000 0.351 215 M C 0.640 177.079 176.300 0.232 0.000 1.443 215 M CA 0.081 55.628 55.300 0.412 0.000 1.031 215 M CB 0.101 32.853 32.600 0.253 0.000 1.893 215 M HN 0.858 nan 8.290 nan 0.000 0.456 216 T N 1.587 116.270 114.554 0.216 0.000 2.824 216 T HA 0.313 4.663 4.350 -0.001 0.000 0.277 216 T C 1.013 175.778 174.700 0.109 0.000 0.975 216 T CA -0.572 61.612 62.100 0.140 0.000 0.966 216 T CB 1.239 70.184 68.868 0.129 0.000 1.054 216 T HN 0.743 nan 8.240 nan 0.000 0.533 217 S N 0.761 116.508 115.700 0.079 0.000 2.359 217 S HA -0.114 4.356 4.470 -0.001 0.000 0.224 217 S C 2.530 177.168 174.600 0.063 0.000 1.035 217 S CA 1.230 59.467 58.200 0.061 0.000 1.018 217 S CB -1.130 62.097 63.200 0.045 0.000 0.876 217 S HN 0.900 nan 8.310 nan 0.000 0.448 218 A N 1.542 124.406 122.820 0.072 0.000 1.892 218 A HA -0.217 4.103 4.320 -0.001 0.000 0.218 218 A C 2.036 179.683 177.584 0.105 0.000 1.188 218 A CA 1.825 53.906 52.037 0.073 0.000 0.631 218 A CB -0.633 18.411 19.000 0.073 0.000 0.822 218 A HN 0.590 nan 8.150 nan 0.000 0.447 219 E N -0.491 119.808 120.200 0.164 0.000 2.152 219 E HA 0.023 4.372 4.350 -0.001 0.000 0.192 219 E C 2.299 179.015 176.600 0.194 0.000 0.983 219 E CA 0.706 57.271 56.400 0.276 0.000 0.818 219 E CB -0.272 29.671 29.700 0.405 0.000 0.758 219 E HN 0.623 nan 8.360 nan 0.000 0.467 220 A N 1.359 124.221 122.820 0.070 0.000 1.908 220 A HA -0.268 4.051 4.320 -0.001 0.000 0.218 220 A C 2.079 179.666 177.584 0.006 0.000 1.181 220 A CA 1.766 53.798 52.037 -0.007 0.000 0.627 220 A CB -0.396 18.610 19.000 0.010 0.000 0.818 220 A HN 0.107 nan 8.150 nan 0.000 0.445 221 E N -0.186 120.026 120.200 0.020 0.000 2.077 221 E HA -0.163 4.186 4.350 -0.001 0.000 0.193 221 E C 1.902 178.476 176.600 -0.042 0.000 0.989 221 E CA 1.549 57.945 56.400 -0.007 0.000 0.800 221 E CB -0.251 29.448 29.700 -0.002 0.000 0.746 221 E HN 0.679 nan 8.360 nan 0.000 0.452 222 E N -1.248 118.932 120.200 -0.034 0.000 2.097 222 E HA -0.178 4.172 4.350 -0.001 0.000 0.196 222 E C 0.522 176.877 176.600 -0.408 0.000 1.000 222 E CA 1.541 57.825 56.400 -0.192 0.000 0.804 222 E CB -0.127 29.505 29.700 -0.114 0.000 0.740 222 E HN 0.372 nan 8.360 nan 0.000 0.454 223 W N -0.335 120.866 121.300 -0.165 0.000 3.067 223 W HA 0.372 5.032 4.660 -0.000 0.000 0.417 223 W C 0.882 177.255 176.519 -0.242 0.000 1.029 223 W CA 0.201 57.400 57.345 -0.244 0.000 1.992 223 W CB 0.411 29.598 29.460 -0.455 0.000 1.122 223 W HN 0.091 nan 8.180 nan 0.000 0.681 224 G N 1.135 109.907 108.800 -0.045 0.000 2.321 224 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.287 224 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.287 224 G C -0.050 174.815 174.900 -0.058 0.000 1.018 224 G CA 0.325 45.394 45.100 -0.051 0.000 0.855 224 G HN 0.118 nan 8.290 nan 0.000 0.507 225 V N 0.616 120.479 119.914 -0.085 0.000 2.481 225 V HA 0.310 4.430 4.120 -0.001 0.000 0.286 225 V C 0.442 176.529 176.094 -0.011 0.000 1.042 225 V CA -0.975 61.271 62.300 -0.090 0.000 0.928 225 V CB 1.568 33.237 31.823 -0.256 0.000 0.986 225 V HN 0.275 nan 8.190 nan 0.000 0.462 226 D N 2.839 123.259 120.400 0.033 0.000 2.414 226 D HA 0.010 4.649 4.640 -0.001 0.000 0.242 226 D C 1.053 177.395 176.300 0.070 0.000 1.129 226 D CA 0.078 54.107 54.000 0.048 0.000 0.885 226 D CB 0.883 41.719 40.800 0.060 0.000 1.198 226 D HN 0.611 nan 8.370 nan 0.000 0.437 227 D N 1.128 121.560 120.400 0.055 0.000 2.116 227 D HA -0.205 4.435 4.640 -0.001 0.000 0.193 227 D C 1.004 177.348 176.300 0.074 0.000 0.998 227 D CA 1.249 55.284 54.000 0.058 0.000 0.836 227 D CB 0.224 41.049 40.800 0.041 0.000 0.951 227 D HN 0.543 nan 8.370 nan 0.000 0.449 228 D N -0.400 120.046 120.400 0.078 0.000 2.351 228 D HA -0.156 4.483 4.640 -0.001 0.000 0.216 228 D C 1.549 177.941 176.300 0.155 0.000 0.968 228 D CA 0.865 54.918 54.000 0.089 0.000 0.899 228 D CB -0.241 40.608 40.800 0.081 0.000 0.907 228 D HN 0.207 nan 8.370 nan 0.000 0.514 229 Q N -0.176 119.749 119.800 0.209 0.000 2.378 229 Q HA 0.095 4.435 4.340 -0.001 0.000 0.216 229 Q C 2.077 178.316 176.000 0.398 0.000 0.892 229 Q CA 0.238 56.276 55.803 0.393 0.000 0.931 229 Q CB 0.061 29.014 28.738 0.359 0.000 1.086 229 Q HN 0.620 nan 8.270 nan 0.000 0.528 230 R N 1.503 122.146 120.500 0.237 0.000 2.127 230 R HA -0.131 4.209 4.340 -0.001 0.000 0.238 230 R C 1.855 178.268 176.300 0.189 0.000 1.134 230 R CA 1.523 57.770 56.100 0.244 0.000 0.975 230 R CB -0.660 29.718 30.300 0.129 0.000 0.865 230 R HN 0.137 nan 8.270 nan 0.000 0.447 231 R N 0.286 120.777 120.500 -0.016 0.000 2.357 231 R HA -0.047 4.293 4.340 -0.001 0.000 0.202 231 R C 0.621 176.709 176.300 -0.353 0.000 1.047 231 R CA 1.007 56.992 56.100 -0.191 0.000 1.034 231 R CB -0.350 29.763 30.300 -0.311 0.000 0.875 231 R HN 0.302 nan 8.270 nan 0.000 0.473 232 F N -0.083 119.818 119.950 -0.082 0.000 2.765 232 F HA 0.304 4.831 4.527 -0.001 0.000 0.302 232 F C 0.024 175.471 175.800 -0.588 0.000 1.111 232 F CA -0.209 57.570 58.000 -0.367 0.000 1.359 232 F CB 0.359 39.030 39.000 -0.548 0.000 1.097 232 F HN -0.137 nan 8.300 nan 0.000 0.577 233 F N -0.554 119.497 119.950 0.168 0.000 2.540 233 F HA 0.605 5.132 4.527 -0.001 0.000 0.317 233 F C -0.362 175.628 175.800 0.317 0.000 1.104 233 F CA -1.374 56.739 58.000 0.188 0.000 0.913 233 F CB 1.894 40.879 39.000 -0.025 0.000 1.170 233 F HN -0.496 nan 8.300 nan 0.000 0.450 234 V N 3.812 124.108 119.914 0.638 0.000 2.841 234 V HA 0.597 4.716 4.120 -0.001 0.000 0.310 234 V C -1.187 175.141 176.094 0.389 0.000 1.090 234 V CA -0.750 61.855 62.300 0.508 0.000 0.930 234 V CB 2.263 34.292 31.823 0.343 0.000 1.014 234 V HN 0.816 nan 8.190 nan 0.000 0.425 235 R N 3.986 124.485 120.500 -0.000 0.000 2.407 235 R HA 0.581 4.921 4.340 -0.001 0.000 0.303 235 R C -1.657 174.524 176.300 -0.198 0.000 0.981 235 R CA -0.420 55.354 56.100 -0.543 0.000 0.905 235 R CB 1.423 31.123 30.300 -1.000 0.000 1.099 235 R HN 0.641 nan 8.270 nan 0.000 0.459 236 F N 2.611 122.260 119.950 -0.502 0.000 2.532 236 F HA 0.762 5.289 4.527 -0.001 0.000 0.321 236 F C -0.530 174.897 175.800 -0.622 0.000 1.089 236 F CA -0.456 57.263 58.000 -0.468 0.000 0.926 236 F CB 2.176 41.129 39.000 -0.077 0.000 1.168 236 F HN 0.594 nan 8.300 nan 0.000 0.459 237 G N 3.113 110.722 108.800 -1.985 0.000 2.677 237 G HA2 0.523 4.482 3.960 -0.001 0.000 0.291 237 G HA3 0.523 4.482 3.960 -0.001 0.000 0.291 237 G C -2.407 171.742 174.900 -1.251 0.000 1.435 237 G CA -0.797 43.464 45.100 -1.398 0.000 0.826 237 G HN 0.569 nan 8.290 nan 0.000 0.491 238 V N 1.677 121.225 119.914 -0.610 0.000 2.333 238 V HA 0.328 4.448 4.120 -0.001 0.000 0.274 238 V C 1.075 177.009 176.094 -0.266 0.000 1.028 238 V CA 0.269 62.231 62.300 -0.562 0.000 0.851 238 V CB 0.934 32.459 31.823 -0.498 0.000 1.000 238 V HN 0.934 nan 8.190 nan 0.000 0.456 239 S N 3.197 118.775 115.700 -0.204 0.000 2.503 239 S HA 0.214 4.684 4.470 -0.001 0.000 0.217 239 S C 0.524 175.036 174.600 -0.147 0.000 0.999 239 S CA -0.103 58.041 58.200 -0.093 0.000 0.914 239 S CB 0.270 63.438 63.200 -0.054 0.000 0.782 239 S HN 0.628 nan 8.310 nan 0.000 0.520 240 K N 0.443 120.702 120.400 -0.235 0.000 2.513 240 K HA 0.706 5.026 4.320 -0.001 0.000 0.251 240 K C -1.704 174.792 176.600 -0.175 0.000 0.939 240 K CA -0.406 55.786 56.287 -0.158 0.000 0.793 240 K CB 1.968 34.403 32.500 -0.108 0.000 1.241 240 K HN 0.234 nan 8.250 nan 0.000 0.431 241 A N 2.715 125.511 122.820 -0.039 0.000 2.601 241 A HA 0.481 4.801 4.320 -0.001 0.000 0.291 241 A C -1.629 176.020 177.584 0.108 0.000 1.075 241 A CA -1.033 51.058 52.037 0.091 0.000 0.671 241 A CB 1.105 20.197 19.000 0.154 0.000 1.277 241 A HN 0.714 nan 8.150 nan 0.000 0.417 242 N N 0.071 118.867 118.700 0.160 0.000 2.445 242 N HA 0.312 5.052 4.740 -0.001 0.000 0.264 242 N C -0.267 175.352 175.510 0.182 0.000 1.227 242 N CA -0.017 53.129 53.050 0.160 0.000 0.963 242 N CB 0.093 38.674 38.487 0.157 0.000 1.188 242 N HN 0.643 nan 8.380 nan 0.000 0.491 243 Y N 0.242 120.589 120.300 0.079 0.000 3.142 243 Y HA 0.086 4.635 4.550 -0.001 0.000 0.347 243 Y C 1.205 177.167 175.900 0.102 0.000 1.269 243 Y CA 1.924 60.069 58.100 0.075 0.000 1.560 243 Y CB -0.191 38.305 38.460 0.061 0.000 1.220 243 Y HN 0.702 nan 8.280 nan 0.000 0.626 244 G N 1.558 110.167 108.800 -0.317 0.000 2.341 244 G HA2 0.448 4.408 3.960 -0.001 0.000 0.293 244 G HA3 0.448 4.408 3.960 -0.001 0.000 0.293 244 G C -1.718 173.049 174.900 -0.220 0.000 1.298 244 G CA -0.678 44.355 45.100 -0.113 0.000 0.868 244 G HN 0.980 nan 8.290 nan 0.000 0.540 245 A N 1.345 124.093 122.820 -0.119 0.000 2.488 245 A HA 0.656 4.975 4.320 -0.001 0.000 0.249 245 A C -1.425 176.109 177.584 -0.082 0.000 1.083 245 A CA -0.516 51.464 52.037 -0.095 0.000 0.768 245 A CB -0.354 18.611 19.000 -0.057 0.000 1.017 245 A HN 0.596 nan 8.150 nan 0.000 0.496 246 P HA 0.220 nan 4.420 nan 0.000 0.271 246 P C -1.002 176.319 177.300 0.035 0.000 1.218 246 P CA 0.118 63.193 63.100 -0.042 0.000 0.780 246 P CB 0.469 32.130 31.700 -0.065 0.000 0.901 247 F N 2.241 122.128 119.950 -0.104 0.000 2.403 247 F HA 0.563 5.089 4.527 -0.001 0.000 0.355 247 F C -0.148 175.586 175.800 -0.111 0.000 1.119 247 F CA -0.762 57.182 58.000 -0.093 0.000 1.007 247 F CB 1.099 40.048 39.000 -0.085 0.000 1.194 247 F HN 0.430 nan 8.300 nan 0.000 0.443 248 A N 4.463 126.962 122.820 -0.535 0.000 2.477 248 A HA 0.219 4.538 4.320 -0.001 0.000 0.246 248 A C -0.256 177.023 177.584 -0.510 0.000 1.078 248 A CA -0.504 51.286 52.037 -0.410 0.000 0.770 248 A CB -0.048 18.764 19.000 -0.314 0.000 1.011 248 A HN 0.722 nan 8.150 nan 0.000 0.494 249 D N 1.866 122.086 120.400 -0.300 0.000 2.533 249 D HA 0.125 4.764 4.640 -0.001 0.000 0.236 249 D C 0.362 176.413 176.300 -0.416 0.000 1.137 249 D CA 0.962 54.761 54.000 -0.336 0.000 0.867 249 D CB 0.367 41.007 40.800 -0.267 0.000 1.170 249 D HN 0.355 nan 8.370 nan 0.000 0.474 250 R N 2.210 122.425 120.500 -0.475 0.000 2.589 250 R HA 0.380 4.720 4.340 -0.001 0.000 0.293 250 R C -0.510 175.352 176.300 -0.730 0.000 0.963 250 R CA -0.717 55.055 56.100 -0.548 0.000 0.905 250 R CB 1.075 30.975 30.300 -0.666 0.000 1.144 250 R HN 0.418 nan 8.270 nan 0.000 0.459 251 W N 2.183 123.169 121.300 -0.524 0.000 2.390 251 W HA 0.402 5.062 4.660 -0.001 0.000 0.312 251 W C -0.215 176.064 176.519 -0.400 0.000 1.123 251 W CA -0.386 56.706 57.345 -0.422 0.000 1.202 251 W CB 0.856 30.070 29.460 -0.410 0.000 1.251 251 W HN 0.400 nan 8.180 nan 0.000 0.511 252 F N 2.367 122.549 119.950 0.386 0.000 2.480 252 F HA 0.497 5.023 4.527 -0.001 0.000 0.329 252 F C 0.556 176.546 175.800 0.317 0.000 1.091 252 F CA -1.384 56.785 58.000 0.281 0.000 0.972 252 F CB 1.439 40.532 39.000 0.155 0.000 1.150 252 F HN 0.124 nan 8.300 nan 0.000 0.467 253 R N 2.165 122.911 120.500 0.409 0.000 2.404 253 R HA 0.441 4.780 4.340 -0.001 0.000 0.291 253 R C -0.728 175.588 176.300 0.027 0.000 1.025 253 R CA -0.698 55.393 56.100 -0.015 0.000 0.991 253 R CB 0.844 31.056 30.300 -0.147 0.000 1.053 253 R HN 0.684 nan 8.270 nan 0.000 0.479 254 R N 3.753 124.196 120.500 -0.096 0.000 2.196 254 R HA 0.216 4.556 4.340 -0.001 0.000 0.340 254 R C -0.082 176.190 176.300 -0.047 0.000 1.043 254 R CA -0.504 55.612 56.100 0.026 0.000 0.883 254 R CB 0.743 31.083 30.300 0.067 0.000 1.078 254 R HN 0.608 nan 8.270 nan 0.000 0.462 255 H N 0.871 119.944 119.070 0.005 0.000 2.417 255 H HA 0.099 4.655 4.556 -0.001 0.000 0.325 255 H C -0.001 175.367 175.328 0.066 0.000 1.549 255 H CA -0.561 55.503 56.048 0.026 0.000 1.476 255 H CB 0.762 30.553 29.762 0.048 0.000 1.732 255 H HN 0.441 nan 8.280 nan 0.000 0.695 256 D N -0.221 120.304 120.400 0.208 0.000 2.472 256 D HA 0.016 4.655 4.640 -0.001 0.000 0.237 256 D C 1.269 177.646 176.300 0.129 0.000 1.141 256 D CA 1.309 55.396 54.000 0.145 0.000 0.875 256 D CB 0.662 41.526 40.800 0.107 0.000 1.192 256 D HN 0.857 nan 8.370 nan 0.000 0.450 257 G N 1.578 110.454 108.800 0.128 0.000 2.175 257 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.265 257 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.265 257 G C 1.046 176.021 174.900 0.125 0.000 0.979 257 G CA 0.536 45.711 45.100 0.125 0.000 0.663 257 G HN 1.292 nan 8.290 nan 0.000 0.533 258 G N -2.429 106.441 108.800 0.116 0.000 2.176 258 G HA2 -0.032 3.927 3.960 -0.001 0.000 0.253 258 G HA3 -0.032 3.927 3.960 -0.001 0.000 0.253 258 G C 0.563 175.490 174.900 0.045 0.000 0.979 258 G CA 0.512 45.663 45.100 0.085 0.000 0.641 258 G HN 1.689 nan 8.290 nan 0.000 0.530 259 V N 1.536 121.471 119.914 0.035 0.000 2.694 259 V HA 0.295 4.414 4.120 -0.001 0.000 0.306 259 V C 1.187 177.244 176.094 -0.061 0.000 1.054 259 V CA 0.452 62.703 62.300 -0.082 0.000 1.161 259 V CB 1.128 32.830 31.823 -0.202 0.000 0.916 259 V HN 0.350 nan 8.190 nan 0.000 0.490 260 L N 5.860 126.974 121.223 -0.182 0.000 2.309 260 L HA 0.630 4.969 4.340 -0.001 0.000 0.282 260 L C 0.033 176.737 176.870 -0.276 0.000 1.036 260 L CA -0.340 54.388 54.840 -0.187 0.000 0.806 260 L CB 1.372 43.181 42.059 -0.417 0.000 1.220 260 L HN 0.631 nan 8.230 nan 0.000 0.429 261 K N 2.932 123.327 120.400 -0.008 0.000 2.536 261 K HA 0.470 4.789 4.320 -0.001 0.000 0.269 261 K C -2.681 174.156 176.600 0.396 0.000 0.965 261 K CA -1.869 54.446 56.287 0.046 0.000 0.860 261 K CB 2.531 34.984 32.500 -0.078 0.000 1.423 261 K HN 0.161 nan 8.250 nan 0.000 0.438 262 P HA -0.058 nan 4.420 nan 0.000 0.264 262 P C -1.333 176.161 177.300 0.323 0.000 1.183 262 P CA 0.128 63.463 63.100 0.392 0.000 0.763 262 P CB 0.548 32.391 31.700 0.238 0.000 0.807 263 A N 3.173 126.174 122.820 0.302 0.000 2.303 263 A HA 0.477 4.796 4.320 -0.001 0.000 0.317 263 A C -0.439 177.246 177.584 0.168 0.000 1.149 263 A CA -0.515 51.709 52.037 0.312 0.000 0.822 263 A CB 0.669 19.918 19.000 0.415 0.000 1.131 263 A HN 0.346 nan 8.150 nan 0.000 0.493 264 V N 3.738 123.741 119.914 0.148 0.000 2.259 264 V HA 0.328 4.447 4.120 -0.001 0.000 0.267 264 V C -0.460 175.652 176.094 0.029 0.000 1.051 264 V CA 0.128 62.480 62.300 0.087 0.000 0.830 264 V CB -0.446 31.434 31.823 0.094 0.000 1.080 264 V HN 0.651 nan 8.190 nan 0.000 0.467 265 L N 4.178 125.404 121.223 0.005 0.000 2.381 265 L HA 0.598 4.938 4.340 -0.001 0.000 0.274 265 L C -0.222 176.774 176.870 0.210 0.000 0.988 265 L CA -0.619 54.218 54.840 -0.006 0.000 0.824 265 L CB 2.789 44.686 42.059 -0.270 0.000 1.263 265 L HN 0.514 nan 8.230 nan 0.000 0.410 266 E N 3.033 123.330 120.200 0.162 0.000 2.174 266 E HA 0.335 4.684 4.350 -0.001 0.000 0.282 266 E C -0.537 176.089 176.600 0.043 0.000 0.992 266 E CA -0.990 55.487 56.400 0.129 0.000 0.803 266 E CB 1.346 31.066 29.700 0.035 0.000 1.090 266 E HN 0.193 nan 8.360 nan 0.000 0.396 267 R N 2.745 123.162 120.500 -0.139 0.000 2.585 267 R HA 0.014 4.354 4.340 -0.001 0.000 0.275 267 R C -0.278 175.794 176.300 -0.380 0.000 1.018 267 R CA 0.437 56.168 56.100 -0.614 0.000 1.072 267 R CB 0.198 30.168 30.300 -0.550 0.000 0.953 267 R HN 0.573 nan 8.270 nan 0.000 0.419 268 Q N 3.281 122.822 119.800 -0.433 0.000 2.348 268 Q HA 0.420 4.759 4.340 -0.001 0.000 0.271 268 Q C 0.066 175.935 176.000 -0.219 0.000 1.067 268 Q CA -0.867 54.785 55.803 -0.252 0.000 0.839 268 Q CB 2.854 31.479 28.738 -0.190 0.000 1.354 268 Q HN 0.603 nan 8.270 nan 0.000 0.447 269 R N 0.049 120.461 120.500 -0.146 0.000 2.893 269 R HA 0.734 5.074 4.340 -0.001 0.000 0.245 269 R C -0.495 175.754 176.300 -0.084 0.000 1.192 269 R CA -0.708 55.324 56.100 -0.113 0.000 1.077 269 R CB 1.665 31.910 30.300 -0.092 0.000 1.253 269 R HN 0.607 nan 8.270 nan 0.000 0.505 270 K N 0.000 120.360 120.400 -0.066 0.000 2.780 270 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 270 K CA 0.000 56.256 56.287 -0.052 0.000 0.838 270 K CB 0.000 32.469 32.500 -0.052 0.000 1.064 270 K HN 0.000 nan 8.250 nan 0.000 0.543