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 3ote_1_A DATA FIRST_RESID 3 DATA SEQUENCE KSKFEYVRDF EADDTCLAHC WVVVRLDGRN FHRFAEKHNF AKPNDSRALQ DATA SEQUENCE LMTKCAQTVM EELEDIVIAY GQSDEYSFVF KRKTNWFKRR ASKFMTHVAS DATA SEQUENCE QFASSYVFYW RDYFEDQPLL YPPGFDGRVV VYPSNQTLKD YLSWRQADCH DATA SEQUENCE INNLYNTVFW ALIQQSGLTP VQAQGRLQGT LAADKNEILF SEFNINYNNE DATA SEQUENCE LPMYRKGTVL IWQXXXXXXX XXXXXXXXXX XXXXXXXXXX TKPVPLHCDI DATA SEQUENCE IGDAFWKEHP EILDEDS 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.604 176.600 0.007 0.000 0.988 3 K CA 0.000 56.288 56.287 0.001 0.000 0.838 3 K CB 0.000 32.507 32.500 0.011 0.000 1.064 4 S N -0.009 115.694 115.700 0.006 0.000 2.800 4 S HA 0.056 4.527 4.470 0.001 0.000 0.266 4 S C 0.736 175.252 174.600 -0.139 0.000 1.029 4 S CA 0.190 58.408 58.200 0.030 0.000 1.302 4 S CB -0.043 63.245 63.200 0.148 0.000 1.212 4 S HN 0.279 nan 8.310 nan 0.000 0.683 5 K N 0.297 120.617 120.400 -0.134 0.000 2.985 5 K HA -0.281 4.040 4.320 0.001 0.000 0.277 5 K C -0.262 176.221 176.600 -0.195 0.000 1.075 5 K CA 1.970 58.131 56.287 -0.211 0.000 0.822 5 K CB -2.328 29.952 32.500 -0.367 0.000 1.211 5 K HN 0.456 nan 8.250 nan 0.000 0.458 6 F N -0.261 119.792 119.950 0.171 0.000 2.819 6 F HA 0.273 4.801 4.527 0.001 0.000 0.325 6 F C 2.032 177.850 175.800 0.030 0.000 1.041 6 F CA -0.197 57.890 58.000 0.145 0.000 1.184 6 F CB 0.181 39.216 39.000 0.058 0.000 1.019 6 F HN 0.028 nan 8.300 nan 0.000 0.590 7 E N 0.346 120.679 120.200 0.222 0.000 2.171 7 E HA -0.284 4.067 4.350 0.001 0.000 0.197 7 E C 1.936 178.574 176.600 0.064 0.000 0.997 7 E CA 1.909 58.376 56.400 0.111 0.000 0.810 7 E CB -0.360 29.396 29.700 0.093 0.000 0.738 7 E HN 0.694 nan 8.360 nan 0.000 0.467 8 Y N -0.410 119.933 120.300 0.072 0.000 2.365 8 Y HA -0.184 4.366 4.550 0.001 0.000 0.287 8 Y C 1.967 177.893 175.900 0.043 0.000 1.162 8 Y CA 0.937 59.052 58.100 0.025 0.000 1.260 8 Y CB -0.956 37.518 38.460 0.023 0.000 0.976 8 Y HN -0.049 nan 8.280 nan 0.000 0.548 9 V N -0.513 119.034 119.914 -0.612 0.000 3.186 9 V HA -0.161 3.960 4.120 0.001 0.000 0.270 9 V C 2.012 178.123 176.094 0.028 0.000 1.149 9 V CA 1.480 63.641 62.300 -0.231 0.000 1.160 9 V CB -0.895 30.795 31.823 -0.221 0.000 0.758 9 V HN 0.443 nan 8.190 nan 0.000 0.516 10 R N 0.436 120.904 120.500 -0.054 0.000 2.148 10 R HA -0.027 4.313 4.340 0.001 0.000 0.223 10 R C 1.839 178.101 176.300 -0.063 0.000 1.088 10 R CA 1.252 57.337 56.100 -0.025 0.000 0.985 10 R CB -0.399 29.888 30.300 -0.022 0.000 0.880 10 R HN 0.503 nan 8.270 nan 0.000 0.451 11 D N 0.469 120.761 120.400 -0.179 0.000 2.265 11 D HA -0.160 4.480 4.640 0.001 0.000 0.208 11 D C 1.237 177.344 176.300 -0.322 0.000 0.977 11 D CA 1.153 54.986 54.000 -0.278 0.000 0.871 11 D CB -0.132 40.430 40.800 -0.397 0.000 0.925 11 D HN 0.189 nan 8.370 nan 0.000 0.485 12 F N 1.306 121.247 119.950 -0.016 0.000 2.558 12 F HA 0.044 4.572 4.527 0.001 0.000 0.298 12 F C 1.138 176.924 175.800 -0.023 0.000 1.119 12 F CA 0.208 58.198 58.000 -0.016 0.000 1.451 12 F CB -0.439 38.542 39.000 -0.032 0.000 1.091 12 F HN -0.218 nan 8.300 nan 0.000 0.563 13 E N 1.089 121.347 120.200 0.097 0.000 2.417 13 E HA 0.308 4.658 4.350 0.001 0.000 0.261 13 E C 0.056 176.671 176.600 0.026 0.000 1.000 13 E CA -0.183 56.245 56.400 0.047 0.000 0.919 13 E CB 0.755 30.462 29.700 0.012 0.000 0.955 13 E HN 0.143 nan 8.360 nan 0.000 0.455 14 A N 3.510 126.344 122.820 0.024 0.000 2.306 14 A HA 0.218 4.539 4.320 0.001 0.000 0.330 14 A C -0.372 177.211 177.584 -0.001 0.000 1.146 14 A CA -0.762 51.283 52.037 0.014 0.000 0.827 14 A CB 1.010 20.023 19.000 0.022 0.000 1.178 14 A HN 0.687 nan 8.150 nan 0.000 0.490 15 D N 0.348 120.747 120.400 -0.003 0.000 2.350 15 D HA 0.354 4.994 4.640 0.001 0.000 0.249 15 D C -0.592 175.706 176.300 -0.004 0.000 1.119 15 D CA 0.131 54.127 54.000 -0.007 0.000 0.886 15 D CB 0.721 41.517 40.800 -0.006 0.000 1.195 15 D HN 0.447 nan 8.370 nan 0.000 0.437 16 D N 1.802 122.198 120.400 -0.006 0.000 2.992 16 D HA 0.079 4.720 4.640 0.001 0.000 0.372 16 D C -0.725 175.585 176.300 0.016 0.000 1.374 16 D CA -0.488 53.514 54.000 0.002 0.000 0.769 16 D CB -0.403 40.396 40.800 -0.002 0.000 1.215 16 D HN 0.138 nan 8.370 nan 0.000 0.473 17 T N 0.745 115.308 114.554 0.014 0.000 2.870 17 T HA 0.197 4.548 4.350 0.001 0.000 0.300 17 T C 0.435 175.156 174.700 0.034 0.000 0.989 17 T CA -0.047 62.069 62.100 0.027 0.000 1.139 17 T CB 0.590 69.463 68.868 0.009 0.000 0.920 17 T HN 0.359 nan 8.240 nan 0.000 0.537 18 C N 4.358 123.699 119.300 0.068 0.000 2.527 18 C HA 0.290 4.751 4.460 0.001 0.000 0.396 18 C C 0.862 175.856 174.990 0.006 0.000 1.289 18 C CA -1.078 57.966 59.018 0.043 0.000 2.047 18 C CB -0.666 27.116 27.740 0.071 0.000 2.568 18 C HN 0.792 nan 8.230 nan 0.000 0.573 19 L N 3.978 125.192 121.223 -0.015 0.000 2.706 19 L HA 0.153 4.494 4.340 0.001 0.000 0.282 19 L C 0.901 177.736 176.870 -0.057 0.000 1.219 19 L CA 0.637 55.461 54.840 -0.027 0.000 0.935 19 L CB -0.403 41.645 42.059 -0.019 0.000 1.204 19 L HN 0.882 nan 8.230 nan 0.000 0.491 20 A N 4.417 127.174 122.820 -0.105 0.000 2.507 20 A HA 0.168 4.489 4.320 0.001 0.000 0.235 20 A C 0.655 178.091 177.584 -0.248 0.000 1.070 20 A CA 0.636 52.507 52.037 -0.276 0.000 0.768 20 A CB -0.591 18.160 19.000 -0.415 0.000 1.011 20 A HN 1.078 nan 8.150 nan 0.000 0.502 21 H N -2.145 116.895 119.070 -0.050 0.000 2.741 21 H HA -0.184 4.373 4.556 0.001 0.000 0.305 21 H C -0.178 175.053 175.328 -0.162 0.000 1.169 21 H CA 0.568 56.553 56.048 -0.105 0.000 1.144 21 H CB -2.279 27.437 29.762 -0.077 0.000 1.397 21 H HN 0.668 nan 8.280 nan 0.000 0.409 22 C N -0.631 118.601 119.300 -0.113 0.000 2.889 22 C HA 0.364 4.825 4.460 0.001 0.000 0.307 22 C C 0.216 175.112 174.990 -0.157 0.000 1.251 22 C CA -1.104 57.840 59.018 -0.125 0.000 1.593 22 C CB 0.774 28.506 27.740 -0.015 0.000 2.104 22 C HN 0.546 nan 8.230 nan 0.000 0.476 23 W N 1.341 122.699 121.300 0.096 0.000 2.253 23 W HA 0.494 5.155 4.660 0.001 0.000 0.322 23 W C -0.241 176.317 176.519 0.064 0.000 1.342 23 W CA -0.191 57.225 57.345 0.119 0.000 1.218 23 W CB 0.391 29.956 29.460 0.174 0.000 1.205 23 W HN 0.254 nan 8.180 nan 0.000 0.551 24 V N 5.084 125.161 119.914 0.272 0.000 2.409 24 V HA 0.408 4.529 4.120 0.001 0.000 0.291 24 V C -0.318 175.885 176.094 0.183 0.000 1.020 24 V CA -0.999 61.317 62.300 0.025 0.000 0.848 24 V CB 1.290 32.864 31.823 -0.415 0.000 0.990 24 V HN 0.271 nan 8.190 nan 0.000 0.430 25 V N 5.661 125.654 119.914 0.131 0.000 2.555 25 V HA 0.550 4.671 4.120 0.001 0.000 0.302 25 V C -0.345 175.864 176.094 0.191 0.000 1.038 25 V CA -0.638 61.792 62.300 0.216 0.000 0.887 25 V CB 2.211 34.115 31.823 0.135 0.000 0.991 25 V HN 0.580 nan 8.190 nan 0.000 0.434 26 V N 5.244 125.371 119.914 0.354 0.000 2.409 26 V HA 0.560 4.681 4.120 0.001 0.000 0.291 26 V C -0.016 176.302 176.094 0.373 0.000 1.020 26 V CA -0.680 61.826 62.300 0.344 0.000 0.848 26 V CB 1.660 33.755 31.823 0.454 0.000 0.990 26 V HN 0.867 nan 8.190 nan 0.000 0.430 27 R N 4.932 125.589 120.500 0.261 0.000 2.494 27 R HA 0.743 5.084 4.340 0.001 0.000 0.305 27 R C -1.616 174.776 176.300 0.153 0.000 0.959 27 R CA -0.617 55.623 56.100 0.235 0.000 0.864 27 R CB 1.339 31.790 30.300 0.252 0.000 1.159 27 R HN 0.693 nan 8.270 nan 0.000 0.446 28 L N 3.146 124.421 121.223 0.087 0.000 2.334 28 L HA 0.525 4.866 4.340 0.001 0.000 0.273 28 L C -0.650 176.202 176.870 -0.030 0.000 1.013 28 L CA -0.911 53.916 54.840 -0.022 0.000 0.816 28 L CB 2.166 44.060 42.059 -0.275 0.000 1.278 28 L HN 0.608 nan 8.230 nan 0.000 0.431 29 D N 1.272 121.678 120.400 0.009 0.000 2.896 29 D HA 0.265 4.905 4.640 0.001 0.000 0.241 29 D C -0.233 175.989 176.300 -0.130 0.000 1.188 29 D CA -0.306 53.667 54.000 -0.044 0.000 0.879 29 D CB 2.615 43.398 40.800 -0.028 0.000 1.553 29 D HN 0.655 nan 8.370 nan 0.000 0.515 30 G N 1.571 110.093 108.800 -0.464 0.000 2.313 30 G HA2 0.058 4.019 3.960 0.001 0.000 0.250 30 G HA3 0.058 4.019 3.960 0.001 0.000 0.250 30 G C 0.364 174.891 174.900 -0.623 0.000 1.281 30 G CA -0.198 44.079 45.100 -1.371 0.000 0.917 30 G HN 0.321 nan 8.290 nan 0.000 0.501 31 R N 2.925 123.146 120.500 -0.466 0.000 2.316 31 R HA 0.031 4.371 4.340 0.001 0.000 0.314 31 R C 0.156 176.520 176.300 0.107 0.000 1.069 31 R CA -0.389 55.646 56.100 -0.108 0.000 0.959 31 R CB 0.036 30.278 30.300 -0.096 0.000 0.987 31 R HN 0.684 nan 8.270 nan 0.000 0.446 32 N N 3.756 122.533 118.700 0.128 0.000 2.727 32 N HA -0.239 4.501 4.740 0.001 0.000 0.249 32 N C -0.246 175.447 175.510 0.305 0.000 1.048 32 N CA 0.762 53.924 53.050 0.186 0.000 0.714 32 N CB -0.946 37.624 38.487 0.138 0.000 0.959 32 N HN 0.544 nan 8.380 nan 0.000 0.544 33 F N -0.059 119.910 119.950 0.032 0.000 2.802 33 F HA 0.011 4.538 4.527 0.001 0.000 0.300 33 F C 2.328 178.199 175.800 0.119 0.000 1.168 33 F CA 0.395 58.425 58.000 0.051 0.000 1.433 33 F CB -0.109 38.879 39.000 -0.020 0.000 1.115 33 F HN 0.397 nan 8.300 nan 0.000 0.582 34 H N 0.252 119.432 119.070 0.183 0.000 2.363 34 H HA -0.069 4.488 4.556 0.001 0.000 0.301 34 H C 2.514 177.881 175.328 0.066 0.000 1.074 34 H CA 1.546 57.668 56.048 0.123 0.000 1.354 34 H CB 0.065 29.896 29.762 0.115 0.000 1.397 34 H HN 0.233 nan 8.280 nan 0.000 0.516 35 R N -0.607 120.044 120.500 0.251 0.000 2.073 35 R HA -0.120 4.221 4.340 0.001 0.000 0.229 35 R C 2.289 178.621 176.300 0.053 0.000 1.120 35 R CA 1.094 57.292 56.100 0.163 0.000 0.967 35 R CB -0.517 29.881 30.300 0.163 0.000 0.862 35 R HN 0.223 nan 8.270 nan 0.000 0.436 36 F N 1.343 121.203 119.950 -0.150 0.000 2.126 36 F HA -0.161 4.367 4.527 0.001 0.000 0.299 36 F C 2.183 177.626 175.800 -0.594 0.000 1.096 36 F CA 1.761 59.520 58.000 -0.402 0.000 1.255 36 F CB -0.386 38.022 39.000 -0.986 0.000 0.997 36 F HN 0.151 nan 8.300 nan 0.000 0.479 37 A N -0.152 122.328 122.820 -0.566 0.000 1.902 37 A HA -0.210 4.111 4.320 0.001 0.000 0.217 37 A C 2.157 179.455 177.584 -0.476 0.000 1.181 37 A CA 1.909 53.401 52.037 -0.908 0.000 0.623 37 A CB -0.890 17.871 19.000 -0.399 0.000 0.818 37 A HN 0.537 nan 8.150 nan 0.000 0.443 38 E N -0.263 119.779 120.200 -0.263 0.000 2.031 38 E HA -0.178 4.173 4.350 0.001 0.000 0.193 38 E C 1.883 178.382 176.600 -0.168 0.000 0.994 38 E CA 1.185 57.498 56.400 -0.146 0.000 0.800 38 E CB -0.117 29.552 29.700 -0.052 0.000 0.752 38 E HN 0.333 nan 8.360 nan 0.000 0.447 39 K N 0.315 120.585 120.400 -0.218 0.000 2.281 39 K HA -0.133 4.187 4.320 0.001 0.000 0.203 39 K C 1.129 177.404 176.600 -0.542 0.000 1.046 39 K CA 1.211 57.302 56.287 -0.326 0.000 0.938 39 K CB -0.271 32.035 32.500 -0.324 0.000 0.737 39 K HN 0.325 nan 8.250 nan 0.000 0.458 40 H N -0.023 118.772 119.070 -0.457 0.000 2.505 40 H HA 0.185 4.741 4.556 0.001 0.000 0.286 40 H C -0.618 174.728 175.328 0.030 0.000 1.072 40 H CA -0.503 55.375 56.048 -0.284 0.000 1.141 40 H CB -0.365 29.128 29.762 -0.449 0.000 1.550 40 H HN 0.196 nan 8.280 nan 0.000 0.547 41 N N 0.724 119.455 118.700 0.051 0.000 2.688 41 N HA -0.211 4.530 4.740 0.001 0.000 0.258 41 N C -1.170 174.522 175.510 0.303 0.000 1.016 41 N CA 0.015 53.137 53.050 0.119 0.000 0.747 41 N CB -1.115 37.424 38.487 0.087 0.000 0.895 41 N HN 0.183 nan 8.380 nan 0.000 0.543 42 F N 1.133 121.097 119.950 0.025 0.000 2.484 42 F HA 0.387 4.915 4.527 0.001 0.000 0.360 42 F C 1.467 177.221 175.800 -0.076 0.000 1.101 42 F CA -1.328 56.698 58.000 0.042 0.000 1.251 42 F CB 0.226 39.257 39.000 0.050 0.000 1.132 42 F HN 0.258 nan 8.300 nan 0.000 0.570 43 A N 5.021 127.860 122.820 0.032 0.000 2.425 43 A HA 0.404 4.724 4.320 0.001 0.000 0.249 43 A C 0.178 177.623 177.584 -0.231 0.000 1.084 43 A CA -0.455 51.517 52.037 -0.109 0.000 0.781 43 A CB 0.135 19.064 19.000 -0.119 0.000 1.019 43 A HN 0.547 nan 8.150 nan 0.000 0.490 44 K N 2.658 122.821 120.400 -0.395 0.000 2.207 44 K HA 0.406 4.726 4.320 0.001 0.000 0.255 44 K C -2.090 174.232 176.600 -0.464 0.000 0.941 44 K CA -1.996 53.880 56.287 -0.686 0.000 0.825 44 K CB 1.895 33.446 32.500 -1.581 0.000 1.119 44 K HN 0.475 nan 8.250 nan 0.000 0.430 45 P HA -0.015 nan 4.420 nan 0.000 0.236 45 P C -0.561 176.584 177.300 -0.259 0.000 1.177 45 P CA 0.484 63.445 63.100 -0.231 0.000 0.773 45 P CB 0.686 32.466 31.700 0.132 0.000 0.878 46 N N 0.215 118.676 118.700 -0.398 0.000 2.242 46 N HA 0.202 4.943 4.740 0.001 0.000 0.292 46 N C -1.432 173.790 175.510 -0.480 0.000 1.125 46 N CA -0.235 52.445 53.050 -0.616 0.000 0.783 46 N CB 2.148 39.720 38.487 -1.525 0.000 1.558 46 N HN -0.110 nan 8.380 nan 0.000 0.472 47 D N 0.348 120.524 120.400 -0.373 0.000 2.473 47 D HA 0.234 4.874 4.640 0.001 0.000 0.253 47 D C 0.297 176.459 176.300 -0.230 0.000 1.233 47 D CA -0.264 53.569 54.000 -0.279 0.000 0.908 47 D CB 1.335 41.934 40.800 -0.334 0.000 1.170 47 D HN 0.278 nan 8.370 nan 0.000 0.558 48 S N 2.769 118.402 115.700 -0.111 0.000 2.387 48 S HA -0.188 4.283 4.470 0.001 0.000 0.230 48 S C 1.818 176.282 174.600 -0.226 0.000 1.035 48 S CA 1.160 59.323 58.200 -0.062 0.000 1.014 48 S CB 0.166 63.345 63.200 -0.036 0.000 0.836 48 S HN 0.543 nan 8.310 nan 0.000 0.466 49 R N 1.259 121.508 120.500 -0.417 0.000 2.070 49 R HA -0.029 4.312 4.340 0.001 0.000 0.233 49 R C 2.677 178.586 176.300 -0.651 0.000 1.137 49 R CA 1.383 57.034 56.100 -0.748 0.000 0.945 49 R CB -0.660 28.768 30.300 -1.453 0.000 0.845 49 R HN 0.398 nan 8.270 nan 0.000 0.430 50 A N 1.586 124.111 122.820 -0.493 0.000 1.865 50 A HA -0.154 4.167 4.320 0.001 0.000 0.217 50 A C 2.281 179.855 177.584 -0.016 0.000 1.191 50 A CA 1.360 53.299 52.037 -0.163 0.000 0.623 50 A CB -0.738 17.953 19.000 -0.514 0.000 0.826 50 A HN 0.181 nan 8.150 nan 0.000 0.444 51 L N -1.042 120.140 121.223 -0.069 0.000 2.017 51 L HA -0.266 4.074 4.340 0.001 0.000 0.208 51 L C 2.912 179.757 176.870 -0.041 0.000 1.073 51 L CA 1.775 56.621 54.840 0.011 0.000 0.745 51 L CB -0.682 41.391 42.059 0.023 0.000 0.894 51 L HN 0.496 nan 8.230 nan 0.000 0.432 52 Q N -0.537 119.151 119.800 -0.188 0.000 2.167 52 Q HA -0.197 4.143 4.340 0.001 0.000 0.202 52 Q C 2.201 177.769 176.000 -0.721 0.000 0.970 52 Q CA 1.001 56.601 55.803 -0.338 0.000 0.855 52 Q CB -0.112 28.450 28.738 -0.294 0.000 0.911 52 Q HN 0.333 nan 8.270 nan 0.000 0.438 53 L N 0.242 120.999 121.223 -0.776 0.000 2.027 53 L HA -0.173 4.167 4.340 0.001 0.000 0.206 53 L C 2.029 178.731 176.870 -0.280 0.000 1.074 53 L CA 1.718 56.095 54.840 -0.772 0.000 0.745 53 L CB -0.466 41.374 42.059 -0.365 0.000 0.898 53 L HN 0.200 nan 8.230 nan 0.000 0.433 54 M N -0.844 118.785 119.600 0.048 0.000 2.073 54 M HA -0.215 4.266 4.480 0.001 0.000 0.258 54 M C 2.220 178.551 176.300 0.051 0.000 1.070 54 M CA 2.294 57.778 55.300 0.307 0.000 1.103 54 M CB -1.754 31.181 32.600 0.558 0.000 1.321 54 M HN 0.301 nan 8.290 nan 0.000 0.405 55 T N 0.304 114.887 114.554 0.048 0.000 2.720 55 T HA -0.167 4.183 4.350 0.001 0.000 0.268 55 T C 1.822 176.373 174.700 -0.248 0.000 1.037 55 T CA 1.768 63.822 62.100 -0.077 0.000 1.144 55 T CB -0.209 68.670 68.868 0.018 0.000 0.864 55 T HN 0.173 nan 8.240 nan 0.000 0.444 56 K N 1.060 121.289 120.400 -0.284 0.000 2.026 56 K HA -0.053 4.268 4.320 0.001 0.000 0.208 56 K C 2.293 178.723 176.600 -0.284 0.000 1.048 56 K CA 1.458 57.576 56.287 -0.282 0.000 0.929 56 K CB -1.092 31.237 32.500 -0.285 0.000 0.713 56 K HN 0.397 nan 8.250 nan 0.000 0.439 57 C N 0.164 119.251 119.300 -0.355 0.000 2.413 57 C HA -0.025 4.436 4.460 0.001 0.000 0.276 57 C C 2.758 177.502 174.990 -0.411 0.000 1.236 57 C CA 0.907 59.598 59.018 -0.545 0.000 1.735 57 C CB -1.361 25.556 27.740 -1.371 0.000 2.031 57 C HN 0.635 nan 8.230 nan 0.000 0.474 58 A N 0.085 122.708 122.820 -0.329 0.000 1.908 58 A HA -0.278 4.043 4.320 0.001 0.000 0.218 58 A C 2.081 179.638 177.584 -0.044 0.000 1.181 58 A CA 1.913 53.918 52.037 -0.054 0.000 0.627 58 A CB -0.667 17.787 19.000 -0.910 0.000 0.818 58 A HN 0.784 nan 8.150 nan 0.000 0.445 59 Q N -1.081 118.610 119.800 -0.182 0.000 2.084 59 Q HA -0.130 4.210 4.340 0.001 0.000 0.202 59 Q C 2.207 178.141 176.000 -0.110 0.000 0.978 59 Q CA 1.899 57.597 55.803 -0.175 0.000 0.844 59 Q CB -0.448 28.171 28.738 -0.198 0.000 0.898 59 Q HN 0.685 nan 8.270 nan 0.000 0.426 60 T N 0.685 115.182 114.554 -0.095 0.000 2.746 60 T HA -0.125 4.226 4.350 0.001 0.000 0.267 60 T C 2.045 176.740 174.700 -0.009 0.000 1.039 60 T CA 1.280 63.364 62.100 -0.026 0.000 1.142 60 T CB -0.256 68.628 68.868 0.027 0.000 0.866 60 T HN 0.048 nan 8.240 nan 0.000 0.444 61 V N 1.476 121.369 119.914 -0.034 0.000 2.343 61 V HA -0.190 3.930 4.120 0.001 0.000 0.247 61 V C 2.469 178.539 176.094 -0.040 0.000 1.051 61 V CA 1.726 63.981 62.300 -0.074 0.000 1.036 61 V CB -0.577 31.066 31.823 -0.300 0.000 0.654 61 V HN 0.498 nan 8.190 nan 0.000 0.451 62 M N -0.765 118.836 119.600 0.003 0.000 2.229 62 M HA -0.173 4.307 4.480 0.001 0.000 0.264 62 M C 2.120 178.552 176.300 0.219 0.000 1.063 62 M CA 1.725 57.066 55.300 0.068 0.000 1.114 62 M CB -0.367 32.176 32.600 -0.095 0.000 1.387 62 M HN 0.415 nan 8.290 nan 0.000 0.420 63 E N -0.283 120.005 120.200 0.146 0.000 2.122 63 E HA -0.117 4.234 4.350 0.001 0.000 0.190 63 E C 1.882 178.565 176.600 0.138 0.000 0.977 63 E CA 0.643 57.177 56.400 0.223 0.000 0.820 63 E CB 0.097 29.880 29.700 0.139 0.000 0.770 63 E HN 0.401 nan 8.360 nan 0.000 0.462 64 E N 0.415 120.669 120.200 0.090 0.000 2.230 64 E HA 0.045 4.396 4.350 0.001 0.000 0.192 64 E C 1.266 177.918 176.600 0.086 0.000 0.987 64 E CA 0.392 56.842 56.400 0.084 0.000 0.841 64 E CB 0.241 29.990 29.700 0.082 0.000 0.783 64 E HN 0.219 nan 8.360 nan 0.000 0.481 65 L N 0.699 121.945 121.223 0.038 0.000 2.770 65 L HA 0.264 4.605 4.340 0.001 0.000 0.229 65 L C 0.645 177.357 176.870 -0.264 0.000 1.173 65 L CA -0.665 54.118 54.840 -0.096 0.000 0.871 65 L CB 0.344 42.325 42.059 -0.131 0.000 1.682 65 L HN -0.154 nan 8.230 nan 0.000 0.523 66 E N -0.332 119.431 120.200 -0.727 0.000 2.277 66 E HA 0.191 4.542 4.350 0.001 0.000 0.266 66 E C -0.936 175.469 176.600 -0.325 0.000 0.901 66 E CA -0.522 55.547 56.400 -0.551 0.000 0.782 66 E CB 1.564 30.825 29.700 -0.732 0.000 1.228 66 E HN 0.494 nan 8.360 nan 0.000 0.424 67 D N 0.362 120.688 120.400 -0.125 0.000 3.039 67 D HA -0.208 4.433 4.640 0.001 0.000 0.222 67 D C -0.051 176.297 176.300 0.079 0.000 1.179 67 D CA 0.858 54.883 54.000 0.042 0.000 0.880 67 D CB -1.336 39.569 40.800 0.174 0.000 1.115 67 D HN 0.404 nan 8.370 nan 0.000 0.416 68 I N 1.144 121.695 120.570 -0.032 0.000 2.352 68 I HA 0.036 4.206 4.170 0.001 0.000 0.290 68 I C 1.919 178.203 176.117 0.278 0.000 1.036 68 I CA -0.372 60.861 61.300 -0.111 0.000 1.336 68 I CB 1.421 39.272 38.000 -0.248 0.000 1.407 68 I HN -0.147 nan 8.210 nan 0.000 0.497 69 V N 5.339 125.410 119.914 0.262 0.000 3.471 69 V HA 0.401 4.521 4.120 0.001 0.000 0.258 69 V C 0.538 176.788 176.094 0.261 0.000 1.192 69 V CA 0.365 62.887 62.300 0.369 0.000 1.116 69 V CB 0.262 32.301 31.823 0.362 0.000 0.792 69 V HN 0.658 nan 8.190 nan 0.000 0.459 70 I N 0.096 120.762 120.570 0.161 0.000 2.785 70 I HA 0.726 4.896 4.170 0.001 0.000 0.293 70 I C -1.373 174.774 176.117 0.049 0.000 1.446 70 I CA -0.410 60.943 61.300 0.089 0.000 1.028 70 I CB 1.967 40.055 38.000 0.147 0.000 1.349 70 I HN 0.206 nan 8.210 nan 0.000 0.438 71 A N 5.309 128.126 122.820 -0.006 0.000 2.435 71 A HA 0.796 5.117 4.320 0.001 0.000 0.304 71 A C -2.267 175.337 177.584 0.033 0.000 1.064 71 A CA -0.367 51.633 52.037 -0.061 0.000 0.727 71 A CB 1.576 20.475 19.000 -0.167 0.000 1.284 71 A HN 0.698 nan 8.150 nan 0.000 0.415 72 Y N 0.784 120.983 120.300 -0.169 0.000 2.396 72 Y HA 0.608 5.159 4.550 0.001 0.000 0.332 72 Y C 0.000 175.495 175.900 -0.675 0.000 1.034 72 Y CA -0.267 57.647 58.100 -0.310 0.000 1.057 72 Y CB 1.750 40.056 38.460 -0.257 0.000 1.220 72 Y HN 1.033 nan 8.280 nan 0.000 0.440 73 G N 4.080 111.749 108.800 -1.885 0.000 2.574 73 G HA2 0.642 4.603 3.960 0.001 0.000 0.299 73 G HA3 0.642 4.603 3.960 0.001 0.000 0.299 73 G C -2.038 172.053 174.900 -1.347 0.000 1.298 73 G CA -1.002 42.842 45.100 -2.093 0.000 0.952 73 G HN 0.759 nan 8.290 nan 0.000 0.477 74 Q N -0.363 118.959 119.800 -0.798 0.000 2.545 74 Q HA 0.662 5.002 4.340 0.001 0.000 0.273 74 Q C 0.174 176.054 176.000 -0.200 0.000 0.975 74 Q CA -0.017 55.539 55.803 -0.411 0.000 0.876 74 Q CB 1.258 29.798 28.738 -0.330 0.000 1.472 74 Q HN 1.466 nan 8.270 nan 0.000 0.389 75 S N 0.786 116.442 115.700 -0.074 0.000 4.138 75 S HA -0.270 4.200 4.470 0.001 0.000 0.574 75 S C 0.091 174.747 174.600 0.094 0.000 1.895 75 S CA 1.930 60.145 58.200 0.024 0.000 4.239 75 S CB -1.313 61.897 63.200 0.017 0.000 0.264 75 S HN 0.960 nan 8.310 nan 0.000 0.489 76 D N 2.959 123.412 120.400 0.088 0.000 2.463 76 D HA 0.276 4.917 4.640 0.001 0.000 0.224 76 D C 0.574 176.863 176.300 -0.018 0.000 1.174 76 D CA 0.484 54.538 54.000 0.090 0.000 0.829 76 D CB 0.061 40.907 40.800 0.077 0.000 0.993 76 D HN 0.716 nan 8.370 nan 0.000 0.497 77 E N -0.575 119.592 120.200 -0.053 0.000 2.359 77 E HA 0.546 4.897 4.350 0.001 0.000 0.266 77 E C -1.328 175.166 176.600 -0.178 0.000 0.920 77 E CA -0.875 55.466 56.400 -0.098 0.000 0.788 77 E CB 2.096 31.725 29.700 -0.118 0.000 1.279 77 E HN -0.196 nan 8.360 nan 0.000 0.438 78 Y N -0.134 120.041 120.300 -0.207 0.000 2.480 78 Y HA 0.338 4.889 4.550 0.001 0.000 0.329 78 Y C -1.256 174.451 175.900 -0.321 0.000 1.127 78 Y CA -0.480 57.426 58.100 -0.323 0.000 1.037 78 Y CB 2.871 41.142 38.460 -0.314 0.000 1.320 78 Y HN 0.634 nan 8.280 nan 0.000 0.446 79 S N 4.087 119.667 115.700 -0.200 0.000 2.503 79 S HA 0.721 5.192 4.470 0.001 0.000 0.301 79 S C -1.524 172.896 174.600 -0.301 0.000 1.087 79 S CA -0.576 57.607 58.200 -0.029 0.000 1.042 79 S CB 0.785 64.140 63.200 0.258 0.000 1.043 79 S HN 0.377 nan 8.310 nan 0.000 0.489 80 F N 1.343 121.416 119.950 0.204 0.000 2.477 80 F HA 0.473 5.001 4.527 0.001 0.000 0.335 80 F C -0.229 175.623 175.800 0.087 0.000 1.130 80 F CA -0.913 57.141 58.000 0.089 0.000 0.948 80 F CB 1.380 40.388 39.000 0.012 0.000 1.154 80 F HN 0.172 nan 8.300 nan 0.000 0.439 81 V N 4.514 124.531 119.914 0.172 0.000 2.370 81 V HA 0.316 4.436 4.120 0.001 0.000 0.279 81 V C -0.344 175.852 176.094 0.171 0.000 1.029 81 V CA -0.770 61.671 62.300 0.235 0.000 0.870 81 V CB 0.723 32.670 31.823 0.205 0.000 0.984 81 V HN 0.483 nan 8.190 nan 0.000 0.451 82 F N 4.098 124.209 119.950 0.267 0.000 2.404 82 F HA 0.429 4.957 4.527 0.001 0.000 0.339 82 F C 0.946 176.933 175.800 0.311 0.000 1.105 82 F CA -0.841 57.296 58.000 0.227 0.000 1.087 82 F CB 1.240 40.276 39.000 0.059 0.000 1.143 82 F HN 0.471 nan 8.300 nan 0.000 0.491 83 K N 3.229 123.878 120.400 0.415 0.000 2.485 83 K HA 0.074 4.395 4.320 0.001 0.000 0.277 83 K C 0.738 177.349 176.600 0.017 0.000 0.990 83 K CA -0.375 56.067 56.287 0.259 0.000 0.994 83 K CB 0.596 33.211 32.500 0.191 0.000 0.906 83 K HN 0.807 nan 8.250 nan 0.000 0.488 84 R N 1.949 122.195 120.500 -0.423 0.000 2.285 84 R HA -0.137 4.203 4.340 0.001 0.000 0.213 84 R C 1.105 177.329 176.300 -0.127 0.000 1.068 84 R CA 1.523 57.394 56.100 -0.383 0.000 1.004 84 R CB -0.431 29.410 30.300 -0.766 0.000 0.873 84 R HN 0.779 nan 8.270 nan 0.000 0.467 85 K N 0.712 121.085 120.400 -0.045 0.000 2.404 85 K HA 0.079 4.399 4.320 0.001 0.000 0.194 85 K C 0.354 176.998 176.600 0.074 0.000 1.023 85 K CA 0.071 56.387 56.287 0.049 0.000 1.094 85 K CB 0.390 32.924 32.500 0.058 0.000 0.841 85 K HN -0.114 nan 8.250 nan 0.000 0.523 86 T N 0.987 115.609 114.554 0.114 0.000 2.937 86 T HA 0.004 4.355 4.350 0.001 0.000 0.316 86 T C 0.272 175.082 174.700 0.184 0.000 1.079 86 T CA 0.067 62.283 62.100 0.193 0.000 1.131 86 T CB 0.291 69.362 68.868 0.339 0.000 1.000 86 T HN 0.325 nan 8.240 nan 0.000 0.549 87 N N 2.073 120.884 118.700 0.185 0.000 2.307 87 N HA 0.042 4.783 4.740 0.001 0.000 0.248 87 N C 0.668 176.253 175.510 0.125 0.000 1.322 87 N CA -0.294 52.829 53.050 0.122 0.000 0.861 87 N CB 0.086 38.605 38.487 0.055 0.000 1.303 87 N HN 0.737 nan 8.380 nan 0.000 0.498 88 W N 1.164 122.447 121.300 -0.028 0.000 2.269 88 W HA -0.171 4.489 4.660 0.001 0.000 0.336 88 W C 0.237 176.534 176.519 -0.369 0.000 1.333 88 W CA 1.692 58.948 57.345 -0.148 0.000 1.299 88 W CB -0.428 29.020 29.460 -0.020 0.000 1.126 88 W HN 0.068 nan 8.180 nan 0.000 0.474 89 F N 1.058 120.803 119.950 -0.342 0.000 2.749 89 F HA 0.259 4.787 4.527 0.001 0.000 0.380 89 F C 0.568 176.197 175.800 -0.286 0.000 1.365 89 F CA -0.613 57.099 58.000 -0.480 0.000 1.186 89 F CB -0.083 38.475 39.000 -0.737 0.000 1.080 89 F HN -0.307 nan 8.300 nan 0.000 0.513 90 K N 0.330 120.697 120.400 -0.056 0.000 3.209 90 K HA -0.285 4.036 4.320 0.001 0.000 0.289 90 K C 0.480 177.083 176.600 0.006 0.000 1.191 90 K CA 0.854 57.129 56.287 -0.021 0.000 0.851 90 K CB -1.610 30.876 32.500 -0.023 0.000 1.242 90 K HN 0.716 nan 8.250 nan 0.000 0.480 91 R N -0.796 119.714 120.500 0.017 0.000 3.651 91 R HA -0.189 4.151 4.340 0.001 0.000 0.292 91 R C -0.337 176.022 176.300 0.098 0.000 1.161 91 R CA 1.021 57.210 56.100 0.149 0.000 0.787 91 R CB -1.322 29.095 30.300 0.196 0.000 1.249 91 R HN 0.277 nan 8.270 nan 0.000 0.476 92 R N 0.470 120.922 120.500 -0.081 0.000 2.351 92 R HA 0.169 4.510 4.340 0.001 0.000 0.318 92 R C 1.566 177.843 176.300 -0.039 0.000 1.055 92 R CA 0.556 56.616 56.100 -0.066 0.000 0.968 92 R CB 0.744 30.973 30.300 -0.119 0.000 0.974 92 R HN 0.319 nan 8.270 nan 0.000 0.439 93 A N 3.074 125.949 122.820 0.093 0.000 1.903 93 A HA -0.289 4.031 4.320 0.001 0.000 0.219 93 A C 2.205 179.840 177.584 0.085 0.000 1.191 93 A CA 2.414 54.552 52.037 0.168 0.000 0.638 93 A CB -0.528 18.526 19.000 0.089 0.000 0.823 93 A HN 0.839 nan 8.150 nan 0.000 0.451 94 S N -0.348 115.338 115.700 -0.023 0.000 2.370 94 S HA -0.206 4.264 4.470 0.001 0.000 0.226 94 S C 1.895 176.400 174.600 -0.159 0.000 1.033 94 S CA 1.429 59.583 58.200 -0.078 0.000 1.011 94 S CB -0.321 62.814 63.200 -0.108 0.000 0.852 94 S HN 0.508 nan 8.310 nan 0.000 0.457 95 K N 0.825 121.049 120.400 -0.293 0.000 2.026 95 K HA 0.028 4.349 4.320 0.001 0.000 0.208 95 K C 1.779 178.241 176.600 -0.230 0.000 1.048 95 K CA 1.138 57.115 56.287 -0.517 0.000 0.929 95 K CB -0.800 31.129 32.500 -0.951 0.000 0.713 95 K HN 0.459 nan 8.250 nan 0.000 0.439 96 F N 1.251 121.170 119.950 -0.050 0.000 2.069 96 F HA -0.135 4.393 4.527 0.001 0.000 0.298 96 F C 2.652 178.508 175.800 0.094 0.000 1.113 96 F CA 1.262 59.279 58.000 0.029 0.000 1.214 96 F CB -0.678 38.225 39.000 -0.161 0.000 0.978 96 F HN -0.033 nan 8.300 nan 0.000 0.474 97 M N -0.232 119.504 119.600 0.227 0.000 2.115 97 M HA -0.253 4.228 4.480 0.001 0.000 0.258 97 M C 2.461 178.806 176.300 0.075 0.000 1.071 97 M CA 2.772 58.155 55.300 0.137 0.000 1.100 97 M CB -0.779 31.865 32.600 0.074 0.000 1.292 97 M HN 0.352 nan 8.290 nan 0.000 0.415 98 T N -2.929 111.609 114.554 -0.027 0.000 2.746 98 T HA -0.196 4.154 4.350 0.001 0.000 0.267 98 T C 1.447 176.085 174.700 -0.104 0.000 1.039 98 T CA 1.838 63.874 62.100 -0.107 0.000 1.142 98 T CB -0.940 67.786 68.868 -0.236 0.000 0.866 98 T HN 0.484 nan 8.240 nan 0.000 0.444 99 H N 0.216 119.300 119.070 0.024 0.000 2.387 99 H HA 0.103 4.659 4.556 0.001 0.000 0.299 99 H C 2.398 177.818 175.328 0.152 0.000 1.090 99 H CA 1.434 57.552 56.048 0.117 0.000 1.332 99 H CB -0.160 29.753 29.762 0.250 0.000 1.386 99 H HN 0.184 nan 8.280 nan 0.000 0.516 100 V N 0.313 120.384 119.914 0.262 0.000 2.323 100 V HA -0.218 3.902 4.120 0.001 0.000 0.244 100 V C 2.518 178.631 176.094 0.031 0.000 1.041 100 V CA 1.545 63.898 62.300 0.087 0.000 1.025 100 V CB -0.791 31.069 31.823 0.062 0.000 0.656 100 V HN 0.567 nan 8.190 nan 0.000 0.451 101 A N 0.748 123.596 122.820 0.047 0.000 1.877 101 A HA -0.224 4.097 4.320 0.001 0.000 0.216 101 A C 2.570 180.199 177.584 0.075 0.000 1.186 101 A CA 2.531 54.587 52.037 0.032 0.000 0.620 101 A CB -0.855 18.175 19.000 0.050 0.000 0.822 101 A HN 0.673 nan 8.150 nan 0.000 0.443 102 S N -0.725 115.017 115.700 0.069 0.000 2.348 102 S HA -0.267 4.204 4.470 0.001 0.000 0.221 102 S C 2.062 176.724 174.600 0.103 0.000 1.033 102 S CA 1.638 59.885 58.200 0.079 0.000 1.010 102 S CB -0.639 62.580 63.200 0.030 0.000 0.891 102 S HN 0.469 nan 8.310 nan 0.000 0.442 103 Q N 0.692 120.558 119.800 0.110 0.000 2.135 103 Q HA -0.051 4.289 4.340 0.001 0.000 0.204 103 Q C 1.728 177.775 176.000 0.077 0.000 0.981 103 Q CA 1.766 57.626 55.803 0.095 0.000 0.856 103 Q CB -0.859 27.945 28.738 0.109 0.000 0.902 103 Q HN 0.675 nan 8.270 nan 0.000 0.425 104 F N -0.328 119.572 119.950 -0.083 0.000 2.113 104 F HA -0.040 4.487 4.527 0.001 0.000 0.297 104 F C 1.970 177.711 175.800 -0.099 0.000 1.103 104 F CA 1.342 59.254 58.000 -0.147 0.000 1.248 104 F CB -0.439 38.371 39.000 -0.315 0.000 0.999 104 F HN 0.157 nan 8.300 nan 0.000 0.475 105 A N -0.173 122.745 122.820 0.164 0.000 1.902 105 A HA -0.192 4.128 4.320 0.001 0.000 0.217 105 A C 2.326 180.075 177.584 0.275 0.000 1.181 105 A CA 2.071 54.281 52.037 0.287 0.000 0.623 105 A CB -1.373 17.833 19.000 0.343 0.000 0.818 105 A HN 0.506 nan 8.150 nan 0.000 0.443 106 S N -0.313 115.491 115.700 0.174 0.000 2.368 106 S HA -0.141 4.329 4.470 0.001 0.000 0.225 106 S C 2.052 176.742 174.600 0.150 0.000 1.030 106 S CA 1.674 59.962 58.200 0.146 0.000 0.999 106 S CB -0.786 62.459 63.200 0.075 0.000 0.844 106 S HN 0.425 nan 8.310 nan 0.000 0.459 107 S N 0.735 116.490 115.700 0.091 0.000 2.368 107 S HA -0.058 4.413 4.470 0.001 0.000 0.225 107 S C 1.505 176.253 174.600 0.247 0.000 1.030 107 S CA 1.244 59.512 58.200 0.112 0.000 0.999 107 S CB -0.714 62.534 63.200 0.079 0.000 0.844 107 S HN 0.636 nan 8.310 nan 0.000 0.459 108 Y N 2.003 122.366 120.300 0.106 0.000 2.151 108 Y HA -0.213 4.338 4.550 0.001 0.000 0.284 108 Y C 2.196 178.328 175.900 0.387 0.000 1.166 108 Y CA 1.362 59.614 58.100 0.254 0.000 1.163 108 Y CB -0.280 38.400 38.460 0.367 0.000 0.974 108 Y HN 0.048 nan 8.280 nan 0.000 0.511 109 V N -0.943 119.235 119.914 0.439 0.000 2.446 109 V HA -0.219 3.902 4.120 0.001 0.000 0.244 109 V C 2.004 178.255 176.094 0.261 0.000 1.039 109 V CA 1.625 64.117 62.300 0.320 0.000 1.045 109 V CB -0.868 31.099 31.823 0.240 0.000 0.681 109 V HN 0.422 nan 8.190 nan 0.000 0.459 110 F N 0.475 120.440 119.950 0.025 0.000 2.069 110 F HA -0.241 4.287 4.527 0.001 0.000 0.298 110 F C 1.999 177.705 175.800 -0.156 0.000 1.113 110 F CA 1.957 59.858 58.000 -0.165 0.000 1.214 110 F CB -0.197 38.539 39.000 -0.441 0.000 0.978 110 F HN 0.215 nan 8.300 nan 0.000 0.474 111 Y N -0.907 119.623 120.300 0.384 0.000 2.461 111 Y HA -0.061 4.490 4.550 0.001 0.000 0.277 111 Y C 1.897 177.972 175.900 0.292 0.000 1.182 111 Y CA -0.428 57.844 58.100 0.287 0.000 1.276 111 Y CB -1.209 37.452 38.460 0.335 0.000 1.087 111 Y HN 0.348 nan 8.280 nan 0.000 0.519 112 W N 1.709 123.132 121.300 0.205 0.000 2.304 112 W HA -0.304 4.357 4.660 0.001 0.000 0.315 112 W C 1.668 178.351 176.519 0.273 0.000 1.233 112 W CA 2.032 59.507 57.345 0.216 0.000 1.261 112 W CB -0.368 29.157 29.460 0.107 0.000 1.150 112 W HN 0.110 nan 8.180 nan 0.000 0.494 113 R N 0.250 120.926 120.500 0.293 0.000 2.152 113 R HA -0.149 4.191 4.340 0.001 0.000 0.232 113 R C 1.601 177.866 176.300 -0.059 0.000 1.117 113 R CA 1.749 57.925 56.100 0.126 0.000 0.981 113 R CB -0.401 29.968 30.300 0.116 0.000 0.870 113 R HN 0.027 nan 8.270 nan 0.000 0.451 114 D N -1.212 119.118 120.400 -0.117 0.000 2.350 114 D HA -0.137 4.503 4.640 0.001 0.000 0.216 114 D C 0.531 176.328 176.300 -0.838 0.000 0.968 114 D CA 1.209 54.947 54.000 -0.437 0.000 0.894 114 D CB 0.161 40.654 40.800 -0.511 0.000 0.909 114 D HN 0.373 nan 8.370 nan 0.000 0.520 115 Y N -2.094 118.063 120.300 -0.238 0.000 2.512 115 Y HA 0.249 4.800 4.550 0.001 0.000 0.268 115 Y C 0.551 176.014 175.900 -0.729 0.000 1.102 115 Y CA -0.264 57.555 58.100 -0.469 0.000 1.261 115 Y CB 0.491 38.628 38.460 -0.538 0.000 1.250 115 Y HN -0.210 nan 8.280 nan 0.000 0.506 116 F N 1.623 121.317 119.950 -0.426 0.000 2.798 116 F HA 0.231 4.758 4.527 0.001 0.000 0.333 116 F C 1.301 176.984 175.800 -0.195 0.000 1.324 116 F CA -1.087 56.653 58.000 -0.433 0.000 1.183 116 F CB -0.051 38.378 39.000 -0.950 0.000 1.132 116 F HN 0.093 nan 8.300 nan 0.000 0.521 117 E N -0.870 119.303 120.200 -0.045 0.000 2.208 117 E HA -0.257 4.093 4.350 0.001 0.000 0.202 117 E C 0.395 177.034 176.600 0.065 0.000 1.014 117 E CA 2.130 58.529 56.400 -0.001 0.000 0.819 117 E CB -0.005 29.664 29.700 -0.052 0.000 0.735 117 E HN 0.438 nan 8.360 nan 0.000 0.469 118 D N 0.360 120.814 120.400 0.090 0.000 2.840 118 D HA -0.064 4.577 4.640 0.001 0.000 0.277 118 D C 0.575 176.979 176.300 0.173 0.000 1.066 118 D CA 0.125 54.188 54.000 0.105 0.000 0.979 118 D CB -0.294 40.548 40.800 0.069 0.000 1.157 118 D HN 0.021 nan 8.370 nan 0.000 0.466 119 Q N 3.335 123.277 119.800 0.237 0.000 2.264 119 Q HA 0.040 4.381 4.340 0.001 0.000 0.296 119 Q C -2.423 173.834 176.000 0.428 0.000 1.103 119 Q CA -0.800 55.184 55.803 0.302 0.000 0.967 119 Q CB 0.657 29.637 28.738 0.404 0.000 1.090 119 Q HN 0.024 nan 8.270 nan 0.000 0.379 120 P HA 0.040 nan 4.420 nan 0.000 0.278 120 P C -1.040 176.317 177.300 0.095 0.000 1.238 120 P CA -0.626 62.609 63.100 0.224 0.000 0.794 120 P CB 0.838 32.581 31.700 0.072 0.000 0.955 121 L N 3.953 125.049 121.223 -0.213 0.000 2.385 121 L HA 0.085 4.426 4.340 0.001 0.000 0.281 121 L C 1.193 177.876 176.870 -0.312 0.000 1.106 121 L CA 0.220 54.646 54.840 -0.690 0.000 0.856 121 L CB -0.577 40.735 42.059 -1.245 0.000 1.186 121 L HN 0.309 nan 8.230 nan 0.000 0.453 122 L N 5.963 127.039 121.223 -0.245 0.000 2.217 122 L HA 0.014 4.354 4.340 0.001 0.000 0.211 122 L C -0.312 176.581 176.870 0.037 0.000 1.107 122 L CA 0.386 55.118 54.840 -0.181 0.000 0.783 122 L CB -0.603 41.262 42.059 -0.322 0.000 0.919 122 L HN 0.766 nan 8.230 nan 0.000 0.442 123 Y N -3.647 116.641 120.300 -0.020 0.000 2.638 123 Y HA 0.481 5.031 4.550 0.001 0.000 0.334 123 Y C -3.123 172.823 175.900 0.075 0.000 1.182 123 Y CA -2.896 55.214 58.100 0.017 0.000 1.102 123 Y CB -0.071 38.404 38.460 0.025 0.000 1.343 123 Y HN -0.257 nan 8.280 nan 0.000 0.463 124 P HA 0.203 nan 4.420 nan 0.000 0.276 124 P C -2.548 174.913 177.300 0.268 0.000 1.264 124 P CA -0.600 62.616 63.100 0.194 0.000 0.769 124 P CB 1.124 32.920 31.700 0.160 0.000 0.840 125 P HA 0.302 nan 4.420 nan 0.000 0.278 125 P C 0.088 177.359 177.300 -0.048 0.000 1.258 125 P CA -0.068 63.036 63.100 0.006 0.000 0.811 125 P CB 1.177 32.580 31.700 -0.496 0.000 1.063 126 G N -0.281 108.434 108.800 -0.141 0.000 2.509 126 G HA2 0.665 4.625 3.960 0.001 0.000 0.328 126 G HA3 0.665 4.625 3.960 0.001 0.000 0.328 126 G C -1.719 172.905 174.900 -0.459 0.000 1.194 126 G CA -0.599 44.430 45.100 -0.118 0.000 0.967 126 G HN 0.351 nan 8.290 nan 0.000 0.488 127 F N -0.395 119.525 119.950 -0.050 0.000 2.569 127 F HA 0.311 4.839 4.527 0.001 0.000 0.312 127 F C -0.242 175.510 175.800 -0.079 0.000 1.109 127 F CA -0.900 57.025 58.000 -0.125 0.000 0.919 127 F CB 2.593 41.510 39.000 -0.139 0.000 1.211 127 F HN 0.279 nan 8.300 nan 0.000 0.446 128 D N 1.568 122.012 120.400 0.074 0.000 2.256 128 D HA 0.533 5.173 4.640 0.001 0.000 0.250 128 D C -0.225 176.118 176.300 0.070 0.000 1.093 128 D CA 0.277 54.309 54.000 0.053 0.000 0.882 128 D CB 1.815 42.627 40.800 0.020 0.000 1.185 128 D HN 0.766 nan 8.370 nan 0.000 0.437 129 G N 2.004 110.844 108.800 0.067 0.000 2.619 129 G HA2 0.716 4.676 3.960 0.001 0.000 0.296 129 G HA3 0.716 4.676 3.960 0.001 0.000 0.296 129 G C -1.130 173.816 174.900 0.076 0.000 1.334 129 G CA -0.847 44.298 45.100 0.075 0.000 0.934 129 G HN 0.622 nan 8.290 nan 0.000 0.476 130 R N -1.166 119.390 120.500 0.094 0.000 2.692 130 R HA 0.709 5.050 4.340 0.001 0.000 0.269 130 R C -2.191 174.163 176.300 0.089 0.000 1.030 130 R CA -0.824 55.325 56.100 0.083 0.000 0.882 130 R CB 1.552 31.902 30.300 0.084 0.000 1.250 130 R HN 0.451 nan 8.270 nan 0.000 0.465 131 V N 1.561 121.507 119.914 0.054 0.000 2.604 131 V HA 0.639 4.760 4.120 0.001 0.000 0.305 131 V C -0.763 175.303 176.094 -0.047 0.000 1.043 131 V CA -0.669 61.647 62.300 0.026 0.000 0.888 131 V CB 1.971 33.815 31.823 0.034 0.000 0.995 131 V HN 0.584 nan 8.190 nan 0.000 0.429 132 V N 4.458 124.300 119.914 -0.120 0.000 2.760 132 V HA 0.532 4.653 4.120 0.001 0.000 0.309 132 V C -0.646 175.192 176.094 -0.428 0.000 1.077 132 V CA -0.720 61.392 62.300 -0.314 0.000 0.910 132 V CB 2.345 33.900 31.823 -0.446 0.000 1.008 132 V HN 0.566 nan 8.190 nan 0.000 0.424 133 V N 4.258 123.895 119.914 -0.462 0.000 2.370 133 V HA 0.467 4.587 4.120 0.001 0.000 0.283 133 V C -1.179 174.659 176.094 -0.427 0.000 1.023 133 V CA -0.632 61.482 62.300 -0.310 0.000 0.857 133 V CB 1.148 32.883 31.823 -0.146 0.000 0.985 133 V HN 0.742 nan 8.190 nan 0.000 0.443 134 Y N 6.812 127.168 120.300 0.093 0.000 2.342 134 Y HA 0.382 4.933 4.550 0.001 0.000 0.338 134 Y C -1.231 174.788 175.900 0.198 0.000 0.965 134 Y CA -2.467 55.706 58.100 0.122 0.000 1.159 134 Y CB 1.672 40.200 38.460 0.113 0.000 1.157 134 Y HN 0.446 nan 8.280 nan 0.000 0.486 135 P HA -0.081 nan 4.420 nan 0.000 0.225 135 P C -0.154 177.271 177.300 0.209 0.000 1.148 135 P CA 0.928 64.130 63.100 0.171 0.000 0.779 135 P CB 0.639 32.402 31.700 0.106 0.000 0.780 136 S N -2.638 113.245 115.700 0.306 0.000 2.638 136 S HA 0.358 4.829 4.470 0.001 0.000 0.274 136 S C 0.705 175.518 174.600 0.354 0.000 1.157 136 S CA -0.782 57.590 58.200 0.286 0.000 0.826 136 S CB 0.728 64.015 63.200 0.146 0.000 1.139 136 S HN -0.281 nan 8.310 nan 0.000 0.474 137 N N 0.666 119.544 118.700 0.297 0.000 2.166 137 N HA -0.085 4.655 4.740 0.001 0.000 0.186 137 N C 1.602 177.024 175.510 -0.147 0.000 1.019 137 N CA 1.602 54.710 53.050 0.097 0.000 0.856 137 N CB -0.647 37.895 38.487 0.093 0.000 0.993 137 N HN 0.713 nan 8.380 nan 0.000 0.426 138 Q N 0.442 120.196 119.800 -0.076 0.000 2.079 138 Q HA -0.063 4.278 4.340 0.001 0.000 0.200 138 Q C 1.859 177.779 176.000 -0.133 0.000 0.974 138 Q CA 1.955 57.683 55.803 -0.125 0.000 0.840 138 Q CB -0.697 28.002 28.738 -0.065 0.000 0.898 138 Q HN 0.574 nan 8.270 nan 0.000 0.430 139 T N -1.123 113.396 114.554 -0.058 0.000 2.777 139 T HA -0.158 4.192 4.350 0.001 0.000 0.266 139 T C 1.735 176.289 174.700 -0.243 0.000 1.040 139 T CA 1.181 63.243 62.100 -0.062 0.000 1.141 139 T CB -0.547 68.391 68.868 0.116 0.000 0.868 139 T HN 0.267 nan 8.240 nan 0.000 0.444 140 L N 1.004 122.061 121.223 -0.276 0.000 2.046 140 L HA 0.069 4.409 4.340 0.001 0.000 0.208 140 L C 2.509 179.148 176.870 -0.386 0.000 1.077 140 L CA 1.769 56.334 54.840 -0.458 0.000 0.747 140 L CB -0.581 41.016 42.059 -0.770 0.000 0.896 140 L HN 0.129 nan 8.230 nan 0.000 0.432 141 K N -0.441 119.695 120.400 -0.439 0.000 2.026 141 K HA -0.172 4.148 4.320 0.001 0.000 0.208 141 K C 1.764 178.225 176.600 -0.231 0.000 1.048 141 K CA 1.692 57.723 56.287 -0.427 0.000 0.929 141 K CB -0.312 31.838 32.500 -0.583 0.000 0.713 141 K HN 0.342 nan 8.250 nan 0.000 0.439 142 D N -0.320 119.962 120.400 -0.196 0.000 2.218 142 D HA -0.175 4.465 4.640 0.001 0.000 0.204 142 D C 1.583 177.835 176.300 -0.079 0.000 0.976 142 D CA 0.890 54.818 54.000 -0.120 0.000 0.853 142 D CB -0.143 40.592 40.800 -0.108 0.000 0.939 142 D HN 0.238 nan 8.370 nan 0.000 0.481 143 Y N 1.132 121.276 120.300 -0.261 0.000 2.184 143 Y HA -0.063 4.488 4.550 0.001 0.000 0.290 143 Y C 2.040 177.918 175.900 -0.037 0.000 1.129 143 Y CA 1.178 59.166 58.100 -0.187 0.000 1.144 143 Y CB -0.407 37.686 38.460 -0.611 0.000 0.995 143 Y HN -0.108 nan 8.280 nan 0.000 0.513 144 L N -0.742 120.315 121.223 -0.276 0.000 2.046 144 L HA -0.224 4.117 4.340 0.001 0.000 0.208 144 L C 2.494 179.122 176.870 -0.404 0.000 1.077 144 L CA 1.522 56.138 54.840 -0.375 0.000 0.747 144 L CB -0.758 41.203 42.059 -0.164 0.000 0.896 144 L HN 0.165 nan 8.230 nan 0.000 0.432 145 S N -0.909 114.659 115.700 -0.220 0.000 2.368 145 S HA -0.230 4.241 4.470 0.001 0.000 0.225 145 S C 1.521 176.053 174.600 -0.113 0.000 1.030 145 S CA 1.337 59.443 58.200 -0.157 0.000 0.999 145 S CB -0.473 62.686 63.200 -0.069 0.000 0.844 145 S HN 0.548 nan 8.310 nan 0.000 0.459 146 W N 3.203 124.335 121.300 -0.280 0.000 2.338 146 W HA -0.124 4.536 4.660 0.001 0.000 0.304 146 W C 1.994 178.367 176.519 -0.244 0.000 1.212 146 W CA 1.207 58.414 57.345 -0.229 0.000 1.264 146 W CB -0.289 29.043 29.460 -0.214 0.000 1.142 146 W HN 0.072 nan 8.180 nan 0.000 0.512 147 R N -0.004 120.217 120.500 -0.466 0.000 2.090 147 R HA -0.120 4.221 4.340 0.001 0.000 0.228 147 R C 2.081 178.237 176.300 -0.240 0.000 1.110 147 R CA 1.754 57.562 56.100 -0.487 0.000 0.973 147 R CB -1.417 28.645 30.300 -0.396 0.000 0.869 147 R HN 0.475 nan 8.270 nan 0.000 0.440 148 Q N 0.228 119.812 119.800 -0.361 0.000 2.083 148 Q HA 0.000 4.341 4.340 0.001 0.000 0.198 148 Q C 1.857 177.811 176.000 -0.078 0.000 0.969 148 Q CA 1.415 57.075 55.803 -0.238 0.000 0.838 148 Q CB -0.016 28.463 28.738 -0.432 0.000 0.900 148 Q HN 0.300 nan 8.270 nan 0.000 0.436 149 A N 0.687 123.440 122.820 -0.112 0.000 1.933 149 A HA -0.236 4.084 4.320 0.001 0.000 0.218 149 A C 1.668 179.236 177.584 -0.028 0.000 1.175 149 A CA 1.854 53.864 52.037 -0.046 0.000 0.628 149 A CB -0.776 18.201 19.000 -0.039 0.000 0.814 149 A HN 0.634 nan 8.150 nan 0.000 0.444 150 D N -1.037 119.275 120.400 -0.147 0.000 2.117 150 D HA -0.176 4.465 4.640 0.001 0.000 0.197 150 D C 1.890 178.157 176.300 -0.055 0.000 0.987 150 D CA 1.521 55.420 54.000 -0.168 0.000 0.829 150 D CB -0.398 40.176 40.800 -0.377 0.000 0.961 150 D HN 0.374 nan 8.370 nan 0.000 0.460 151 C N 0.202 119.493 119.300 -0.015 0.000 2.413 151 C HA -0.173 4.288 4.460 0.001 0.000 0.276 151 C C 2.618 177.669 174.990 0.101 0.000 1.236 151 C CA 1.395 60.441 59.018 0.046 0.000 1.735 151 C CB -1.530 26.272 27.740 0.104 0.000 2.031 151 C HN 0.489 nan 8.230 nan 0.000 0.474 152 H N 0.625 119.722 119.070 0.046 0.000 2.290 152 H HA -0.099 4.457 4.556 0.001 0.000 0.298 152 H C 2.113 177.478 175.328 0.061 0.000 1.087 152 H CA 2.541 58.641 56.048 0.087 0.000 1.291 152 H CB -0.639 29.162 29.762 0.064 0.000 1.369 152 H HN 0.561 nan 8.280 nan 0.000 0.492 153 I N 0.989 121.715 120.570 0.260 0.000 2.163 153 I HA -0.321 3.849 4.170 0.001 0.000 0.243 153 I C 2.306 178.474 176.117 0.086 0.000 1.085 153 I CA 1.380 62.782 61.300 0.169 0.000 1.347 153 I CB -0.371 37.682 38.000 0.088 0.000 1.044 153 I HN 0.268 nan 8.210 nan 0.000 0.408 154 N N 0.765 119.499 118.700 0.057 0.000 2.216 154 N HA -0.170 4.570 4.740 0.001 0.000 0.183 154 N C 1.677 177.259 175.510 0.120 0.000 1.017 154 N CA 1.276 54.367 53.050 0.068 0.000 0.861 154 N CB -0.624 37.879 38.487 0.026 0.000 0.986 154 N HN 0.348 nan 8.380 nan 0.000 0.428 155 N N 0.875 119.631 118.700 0.093 0.000 2.188 155 N HA -0.073 4.668 4.740 0.001 0.000 0.184 155 N C 1.631 177.231 175.510 0.151 0.000 1.018 155 N CA 0.382 53.514 53.050 0.136 0.000 0.858 155 N CB -0.224 38.357 38.487 0.156 0.000 0.989 155 N HN 0.065 nan 8.380 nan 0.000 0.426 156 L N -0.249 120.954 121.223 -0.032 0.000 2.017 156 L HA -0.103 4.237 4.340 0.001 0.000 0.208 156 L C 1.996 178.831 176.870 -0.059 0.000 1.073 156 L CA 1.682 56.346 54.840 -0.294 0.000 0.745 156 L CB -1.219 40.514 42.059 -0.544 0.000 0.894 156 L HN 0.308 nan 8.230 nan 0.000 0.432 157 Y N 0.345 120.609 120.300 -0.060 0.000 2.145 157 Y HA -0.244 4.306 4.550 0.001 0.000 0.286 157 Y C 2.393 178.320 175.900 0.045 0.000 1.145 157 Y CA 2.116 60.205 58.100 -0.019 0.000 1.148 157 Y CB -0.220 38.211 38.460 -0.048 0.000 0.981 157 Y HN 0.347 nan 8.280 nan 0.000 0.507 158 N N -0.771 118.072 118.700 0.239 0.000 2.244 158 N HA -0.129 4.612 4.740 0.001 0.000 0.183 158 N C 1.704 177.403 175.510 0.315 0.000 1.016 158 N CA 1.735 54.970 53.050 0.308 0.000 0.866 158 N CB -0.600 38.125 38.487 0.396 0.000 0.980 158 N HN 0.379 nan 8.380 nan 0.000 0.430 159 T N 1.047 115.721 114.554 0.199 0.000 2.737 159 T HA -0.028 4.323 4.350 0.001 0.000 0.265 159 T C 2.219 176.939 174.700 0.033 0.000 1.038 159 T CA 0.840 63.038 62.100 0.163 0.000 1.144 159 T CB -0.211 68.787 68.868 0.217 0.000 0.866 159 T HN -0.035 nan 8.240 nan 0.000 0.434 160 V N 1.212 121.104 119.914 -0.037 0.000 2.244 160 V HA -0.114 4.007 4.120 0.001 0.000 0.244 160 V C 1.984 177.961 176.094 -0.196 0.000 1.042 160 V CA 1.635 63.856 62.300 -0.132 0.000 1.006 160 V CB -0.907 30.849 31.823 -0.111 0.000 0.641 160 V HN 0.371 nan 8.190 nan 0.000 0.446 161 F N 0.171 119.869 119.950 -0.421 0.000 2.063 161 F HA -0.301 4.226 4.527 0.001 0.000 0.298 161 F C 2.011 177.523 175.800 -0.479 0.000 1.105 161 F CA 2.210 59.889 58.000 -0.536 0.000 1.215 161 F CB -0.500 38.068 39.000 -0.720 0.000 0.972 161 F HN 0.183 nan 8.300 nan 0.000 0.483 162 W N -0.394 120.872 121.300 -0.057 0.000 2.519 162 W HA 0.089 4.750 4.660 0.001 0.000 0.266 162 W C 2.426 178.792 176.519 -0.255 0.000 1.253 162 W CA 0.952 58.213 57.345 -0.140 0.000 1.274 162 W CB -0.728 28.730 29.460 -0.002 0.000 1.114 162 W HN 0.107 nan 8.180 nan 0.000 0.596 163 A N 0.131 122.811 122.820 -0.233 0.000 1.897 163 A HA -0.122 4.199 4.320 0.001 0.000 0.215 163 A C 1.893 179.158 177.584 -0.531 0.000 1.181 163 A CA 1.076 52.738 52.037 -0.625 0.000 0.620 163 A CB -0.896 17.317 19.000 -1.312 0.000 0.821 163 A HN 0.260 nan 8.150 nan 0.000 0.443 164 L N -0.552 120.454 121.223 -0.363 0.000 2.131 164 L HA -0.176 4.165 4.340 0.001 0.000 0.210 164 L C 2.365 179.169 176.870 -0.109 0.000 1.092 164 L CA 1.092 55.902 54.840 -0.051 0.000 0.759 164 L CB -0.400 41.585 42.059 -0.124 0.000 0.903 164 L HN 0.416 nan 8.230 nan 0.000 0.435 165 I N -1.149 119.276 120.570 -0.242 0.000 2.364 165 I HA -0.199 3.972 4.170 0.001 0.000 0.241 165 I C 2.406 178.514 176.117 -0.014 0.000 1.082 165 I CA 0.883 62.077 61.300 -0.176 0.000 1.401 165 I CB -0.240 37.584 38.000 -0.293 0.000 1.126 165 I HN 0.208 nan 8.210 nan 0.000 0.429 166 Q N 0.171 119.999 119.800 0.047 0.000 2.291 166 Q HA -0.211 4.129 4.340 0.001 0.000 0.205 166 Q C 1.913 177.951 176.000 0.063 0.000 0.970 166 Q CA 1.218 57.068 55.803 0.077 0.000 0.876 166 Q CB 0.075 28.876 28.738 0.105 0.000 0.935 166 Q HN 0.460 nan 8.270 nan 0.000 0.455 167 Q N -1.241 118.607 119.800 0.079 0.000 2.462 167 Q HA 0.146 4.486 4.340 0.001 0.000 0.224 167 Q C 1.686 177.811 176.000 0.208 0.000 0.911 167 Q CA 0.664 56.574 55.803 0.178 0.000 0.925 167 Q CB 0.723 29.655 28.738 0.323 0.000 1.063 167 Q HN 0.067 nan 8.270 nan 0.000 0.572 168 S N -0.827 115.019 115.700 0.243 0.000 2.503 168 S HA 0.216 4.687 4.470 0.001 0.000 0.217 168 S C 1.121 175.756 174.600 0.058 0.000 0.999 168 S CA 0.580 58.869 58.200 0.147 0.000 0.914 168 S CB 0.463 63.770 63.200 0.179 0.000 0.782 168 S HN 0.569 nan 8.310 nan 0.000 0.520 169 G N 1.336 110.161 108.800 0.041 0.000 2.160 169 G HA2 -0.227 3.734 3.960 0.001 0.000 0.251 169 G HA3 -0.227 3.734 3.960 0.001 0.000 0.251 169 G C -0.119 174.772 174.900 -0.016 0.000 1.008 169 G CA -0.088 45.019 45.100 0.012 0.000 0.724 169 G HN 0.336 nan 8.290 nan 0.000 0.514 170 L N 1.355 122.553 121.223 -0.042 0.000 2.464 170 L HA 0.557 4.898 4.340 0.001 0.000 0.264 170 L C 1.637 178.448 176.870 -0.099 0.000 1.199 170 L CA 0.649 55.448 54.840 -0.068 0.000 0.818 170 L CB 0.611 42.615 42.059 -0.093 0.000 1.102 170 L HN 0.423 nan 8.230 nan 0.000 0.473 171 T N -1.052 113.456 114.554 -0.078 0.000 2.904 171 T HA 0.271 4.621 4.350 0.001 0.000 0.290 171 T C -1.895 172.731 174.700 -0.125 0.000 1.018 171 T CA -1.547 60.512 62.100 -0.069 0.000 1.075 171 T CB 0.941 69.793 68.868 -0.028 0.000 0.986 171 T HN 0.416 nan 8.240 nan 0.000 0.523 172 P HA -0.163 nan 4.420 nan 0.000 0.216 172 P C 1.724 179.017 177.300 -0.013 0.000 1.154 172 P CA 0.574 63.596 63.100 -0.130 0.000 0.865 172 P CB -0.121 31.597 31.700 0.030 0.000 0.789 173 V N -0.701 119.224 119.914 0.019 0.000 2.407 173 V HA -0.292 3.829 4.120 0.001 0.000 0.248 173 V C 2.232 178.340 176.094 0.023 0.000 1.055 173 V CA 1.944 64.271 62.300 0.044 0.000 1.049 173 V CB -0.916 30.927 31.823 0.034 0.000 0.662 173 V HN 0.132 nan 8.190 nan 0.000 0.455 174 Q N -0.387 119.402 119.800 -0.019 0.000 2.079 174 Q HA -0.121 4.220 4.340 0.001 0.000 0.200 174 Q C 2.407 178.384 176.000 -0.038 0.000 0.974 174 Q CA 1.722 57.510 55.803 -0.025 0.000 0.840 174 Q CB -0.416 28.298 28.738 -0.040 0.000 0.898 174 Q HN 0.744 nan 8.270 nan 0.000 0.430 175 A N 1.211 123.960 122.820 -0.118 0.000 1.865 175 A HA -0.320 4.000 4.320 0.001 0.000 0.217 175 A C 2.046 179.647 177.584 0.028 0.000 1.191 175 A CA 1.898 53.827 52.037 -0.180 0.000 0.623 175 A CB -0.825 17.791 19.000 -0.639 0.000 0.826 175 A HN 0.449 nan 8.150 nan 0.000 0.444 176 Q N -0.725 119.185 119.800 0.183 0.000 2.045 176 Q HA -0.164 4.176 4.340 0.001 0.000 0.206 176 Q C 2.072 178.163 176.000 0.153 0.000 0.991 176 Q CA 2.083 58.050 55.803 0.274 0.000 0.851 176 Q CB -0.644 28.250 28.738 0.259 0.000 0.911 176 Q HN 0.566 nan 8.270 nan 0.000 0.418 177 G N 0.491 109.347 108.800 0.093 0.000 2.432 177 G HA2 -0.307 3.654 3.960 0.001 0.000 0.219 177 G HA3 -0.307 3.654 3.960 0.001 0.000 0.219 177 G C 1.511 176.444 174.900 0.056 0.000 1.135 177 G CA 0.899 46.038 45.100 0.065 0.000 0.767 177 G HN 0.312 nan 8.290 nan 0.000 0.550 178 R N 0.410 120.937 120.500 0.046 0.000 2.092 178 R HA 0.131 4.472 4.340 0.001 0.000 0.231 178 R C 2.199 178.526 176.300 0.046 0.000 1.119 178 R CA 1.084 57.203 56.100 0.032 0.000 0.970 178 R CB -0.642 29.664 30.300 0.010 0.000 0.864 178 R HN 0.379 nan 8.270 nan 0.000 0.440 179 L N 0.278 121.542 121.223 0.068 0.000 2.558 179 L HA 0.172 4.512 4.340 0.001 0.000 0.225 179 L C 0.524 177.474 176.870 0.132 0.000 1.128 179 L CA -0.213 54.678 54.840 0.085 0.000 0.868 179 L CB -0.198 41.889 42.059 0.048 0.000 1.006 179 L HN 0.210 nan 8.230 nan 0.000 0.454 180 Q N 0.608 120.477 119.800 0.116 0.000 2.286 180 Q HA 0.173 4.514 4.340 0.001 0.000 0.290 180 Q C 1.219 177.262 176.000 0.073 0.000 1.049 180 Q CA 1.271 57.132 55.803 0.097 0.000 0.923 180 Q CB 0.543 29.324 28.738 0.071 0.000 1.183 180 Q HN 0.343 nan 8.270 nan 0.000 0.383 181 G N 2.452 111.291 108.800 0.066 0.000 2.166 181 G HA2 -0.314 3.646 3.960 0.001 0.000 0.260 181 G HA3 -0.314 3.646 3.960 0.001 0.000 0.260 181 G C 0.179 175.110 174.900 0.052 0.000 0.986 181 G CA 0.604 45.734 45.100 0.050 0.000 0.683 181 G HN 0.882 nan 8.290 nan 0.000 0.527 182 T N -1.121 113.473 114.554 0.067 0.000 2.904 182 T HA 0.718 5.068 4.350 0.001 0.000 0.290 182 T C 0.680 175.415 174.700 0.058 0.000 1.018 182 T CA -0.745 61.391 62.100 0.059 0.000 1.075 182 T CB 2.153 71.059 68.868 0.064 0.000 0.986 182 T HN 0.409 nan 8.240 nan 0.000 0.523 183 L N 1.324 122.574 121.223 0.045 0.000 2.400 183 L HA 0.570 4.911 4.340 0.001 0.000 0.264 183 L C 2.077 178.969 176.870 0.037 0.000 1.061 183 L CA -1.166 53.697 54.840 0.039 0.000 0.799 183 L CB 0.574 42.651 42.059 0.030 0.000 1.240 183 L HN 0.902 nan 8.230 nan 0.000 0.461 184 A N 0.934 123.775 122.820 0.034 0.000 1.883 184 A HA -0.206 4.115 4.320 0.001 0.000 0.217 184 A C 2.269 179.861 177.584 0.013 0.000 1.186 184 A CA 2.129 54.183 52.037 0.028 0.000 0.624 184 A CB -0.923 18.103 19.000 0.043 0.000 0.822 184 A HN 0.891 nan 8.150 nan 0.000 0.444 185 A N -0.145 122.687 122.820 0.020 0.000 1.978 185 A HA -0.200 4.121 4.320 0.001 0.000 0.220 185 A C 1.753 179.353 177.584 0.027 0.000 1.170 185 A CA 1.871 53.920 52.037 0.020 0.000 0.636 185 A CB -0.559 18.452 19.000 0.018 0.000 0.810 185 A HN 0.549 nan 8.150 nan 0.000 0.448 186 D N -0.045 120.373 120.400 0.030 0.000 2.097 186 D HA -0.122 4.519 4.640 0.001 0.000 0.197 186 D C 1.868 178.195 176.300 0.044 0.000 0.984 186 D CA 1.397 55.420 54.000 0.039 0.000 0.826 186 D CB -0.345 40.478 40.800 0.038 0.000 0.973 186 D HN 0.480 nan 8.370 nan 0.000 0.460 187 K N 0.672 121.087 120.400 0.025 0.000 2.063 187 K HA -0.128 4.193 4.320 0.001 0.000 0.208 187 K C 1.964 178.580 176.600 0.027 0.000 1.048 187 K CA 0.679 56.971 56.287 0.009 0.000 0.928 187 K CB -0.056 32.421 32.500 -0.038 0.000 0.713 187 K HN 0.061 nan 8.250 nan 0.000 0.442 188 N N 0.884 119.593 118.700 0.015 0.000 2.188 188 N HA -0.167 4.573 4.740 0.001 0.000 0.184 188 N C 1.749 177.338 175.510 0.132 0.000 1.018 188 N CA 1.008 54.092 53.050 0.056 0.000 0.858 188 N CB 0.158 38.664 38.487 0.032 0.000 0.989 188 N HN 0.173 nan 8.380 nan 0.000 0.426 189 E N 1.201 121.468 120.200 0.112 0.000 2.072 189 E HA -0.069 4.282 4.350 0.001 0.000 0.191 189 E C 2.165 178.876 176.600 0.185 0.000 0.985 189 E CA 0.481 56.973 56.400 0.153 0.000 0.801 189 E CB -0.161 29.600 29.700 0.101 0.000 0.750 189 E HN 0.447 nan 8.360 nan 0.000 0.452 190 I N 0.537 121.195 120.570 0.147 0.000 2.252 190 I HA -0.272 3.899 4.170 0.001 0.000 0.245 190 I C 2.513 178.788 176.117 0.264 0.000 1.102 190 I CA 0.675 62.070 61.300 0.159 0.000 1.385 190 I CB -0.258 37.831 38.000 0.149 0.000 1.064 190 I HN 0.076 nan 8.210 nan 0.000 0.414 191 L N -0.372 121.026 121.223 0.292 0.000 2.083 191 L HA -0.242 4.099 4.340 0.001 0.000 0.209 191 L C 2.538 179.628 176.870 0.366 0.000 1.083 191 L CA 1.403 56.468 54.840 0.375 0.000 0.752 191 L CB -0.472 41.752 42.059 0.275 0.000 0.899 191 L HN 0.217 nan 8.230 nan 0.000 0.433 192 F N -0.127 119.910 119.950 0.145 0.000 2.163 192 F HA -0.140 4.387 4.527 0.000 0.000 0.297 192 F C 2.549 178.382 175.800 0.055 0.000 1.094 192 F CA 1.542 59.601 58.000 0.098 0.000 1.290 192 F CB -0.120 38.925 39.000 0.074 0.000 1.017 192 F HN -0.095 nan 8.300 nan 0.000 0.483 193 S N -0.082 115.615 115.700 -0.004 0.000 2.362 193 S HA -0.084 4.386 4.470 0.001 0.000 0.221 193 S C 1.793 176.256 174.600 -0.228 0.000 1.032 193 S CA 1.004 59.110 58.200 -0.157 0.000 0.973 193 S CB -0.218 62.964 63.200 -0.031 0.000 0.849 193 S HN 0.348 nan 8.310 nan 0.000 0.465 194 E N 0.426 120.471 120.200 -0.258 0.000 2.158 194 E HA 0.057 4.408 4.350 0.001 0.000 0.191 194 E C 0.537 176.575 176.600 -0.938 0.000 0.982 194 E CA 0.868 56.874 56.400 -0.656 0.000 0.823 194 E CB -0.058 29.084 29.700 -0.929 0.000 0.766 194 E HN 0.596 nan 8.360 nan 0.000 0.468 195 F N -0.516 119.412 119.950 -0.037 0.000 2.781 195 F HA 0.261 4.789 4.527 0.002 0.000 0.322 195 F C 0.310 176.087 175.800 -0.038 0.000 1.108 195 F CA -0.734 57.251 58.000 -0.025 0.000 1.179 195 F CB -0.144 38.862 39.000 0.011 0.000 1.072 195 F HN -0.192 nan 8.300 nan 0.000 0.545 196 N N 2.040 120.739 118.700 -0.001 0.000 2.705 196 N HA -0.189 4.551 4.740 0.001 0.000 0.255 196 N C -1.103 174.464 175.510 0.095 0.000 1.008 196 N CA 0.319 53.325 53.050 -0.073 0.000 0.742 196 N CB -0.789 37.643 38.487 -0.091 0.000 0.906 196 N HN 0.090 nan 8.380 nan 0.000 0.541 197 I N 0.454 121.146 120.570 0.204 0.000 2.433 197 I HA 0.266 4.437 4.170 0.001 0.000 0.292 197 I C 0.287 176.587 176.117 0.306 0.000 1.001 197 I CA -0.638 60.798 61.300 0.226 0.000 1.119 197 I CB 1.593 39.720 38.000 0.213 0.000 1.289 197 I HN 0.211 nan 8.210 nan 0.000 0.438 198 N N 5.469 124.311 118.700 0.238 0.000 2.527 198 N HA 0.026 4.766 4.740 0.001 0.000 0.236 198 N C 0.686 176.284 175.510 0.146 0.000 0.999 198 N CA -0.181 52.996 53.050 0.212 0.000 0.935 198 N CB 0.430 39.005 38.487 0.147 0.000 1.132 198 N HN 0.491 nan 8.380 nan 0.000 0.511 199 Y N 4.635 124.986 120.300 0.085 0.000 2.139 199 Y HA -0.242 4.309 4.550 0.001 0.000 0.282 199 Y C 1.383 177.303 175.900 0.032 0.000 1.179 199 Y CA 1.914 60.045 58.100 0.052 0.000 1.161 199 Y CB -0.028 38.457 38.460 0.041 0.000 0.970 199 Y HN 0.541 nan 8.280 nan 0.000 0.511 200 N N 0.540 119.255 118.700 0.025 0.000 2.519 200 N HA -0.157 4.584 4.740 0.001 0.000 0.186 200 N C 0.605 176.049 175.510 -0.111 0.000 1.062 200 N CA 1.108 54.131 53.050 -0.046 0.000 0.910 200 N CB -0.386 38.127 38.487 0.044 0.000 0.958 200 N HN 0.526 nan 8.380 nan 0.000 0.445 201 N N 0.710 119.347 118.700 -0.105 0.000 2.280 201 N HA 0.006 4.746 4.740 0.001 0.000 0.192 201 N C -0.028 175.396 175.510 -0.143 0.000 1.109 201 N CA 0.133 53.127 53.050 -0.094 0.000 0.855 201 N CB 0.472 38.937 38.487 -0.038 0.000 0.974 201 N HN 0.208 nan 8.380 nan 0.000 0.482 202 E N 0.873 120.934 120.200 -0.232 0.000 2.422 202 E HA 0.046 4.397 4.350 0.001 0.000 0.260 202 E C 0.247 176.696 176.600 -0.252 0.000 1.108 202 E CA -0.378 55.884 56.400 -0.230 0.000 0.943 202 E CB 0.999 30.502 29.700 -0.329 0.000 0.961 202 E HN 0.026 nan 8.360 nan 0.000 0.443 203 L N 3.874 124.905 121.223 -0.321 0.000 2.578 203 L HA -0.060 4.281 4.340 0.001 0.000 0.279 203 L C -1.384 175.251 176.870 -0.391 0.000 1.227 203 L CA -0.180 54.377 54.840 -0.472 0.000 0.900 203 L CB -0.399 41.108 42.059 -0.921 0.000 1.144 203 L HN 0.379 nan 8.230 nan 0.000 0.496 204 P HA -0.219 nan 4.420 nan 0.000 0.216 204 P C 1.870 179.057 177.300 -0.188 0.000 1.153 204 P CA 1.269 64.257 63.100 -0.186 0.000 0.858 204 P CB 0.052 31.680 31.700 -0.120 0.000 0.789 205 M N -1.972 117.349 119.600 -0.464 0.000 2.106 205 M HA -0.238 4.243 4.480 0.001 0.000 0.259 205 M C 1.605 177.912 176.300 0.013 0.000 1.068 205 M CA 2.000 57.078 55.300 -0.370 0.000 1.100 205 M CB -0.437 31.776 32.600 -0.644 0.000 1.351 205 M HN -0.074 nan 8.290 nan 0.000 0.404 206 Y N -0.029 120.184 120.300 -0.144 0.000 2.314 206 Y HA -0.052 4.498 4.550 0.001 0.000 0.293 206 Y C 2.429 178.297 175.900 -0.052 0.000 1.129 206 Y CA 0.961 59.007 58.100 -0.090 0.000 1.201 206 Y CB -0.922 37.478 38.460 -0.100 0.000 0.999 206 Y HN 0.295 nan 8.280 nan 0.000 0.541 207 R N -0.130 120.415 120.500 0.074 0.000 2.080 207 R HA -0.011 4.329 4.340 0.001 0.000 0.222 207 R C 1.615 177.979 176.300 0.108 0.000 1.107 207 R CA 0.928 57.059 56.100 0.052 0.000 0.980 207 R CB 0.097 30.364 30.300 -0.055 0.000 0.879 207 R HN 0.097 nan 8.270 nan 0.000 0.439 208 K N -0.562 119.898 120.400 0.099 0.000 2.380 208 K HA 0.241 4.561 4.320 0.001 0.000 0.198 208 K C 0.894 177.605 176.600 0.184 0.000 1.070 208 K CA 0.731 57.094 56.287 0.127 0.000 1.040 208 K CB 1.353 33.907 32.500 0.090 0.000 0.903 208 K HN 0.305 nan 8.250 nan 0.000 0.549 209 G N 1.018 109.898 108.800 0.133 0.000 2.568 209 G HA2 -0.224 3.736 3.960 0.001 0.000 0.222 209 G HA3 -0.224 3.736 3.960 0.001 0.000 0.222 209 G C -0.803 174.131 174.900 0.056 0.000 1.321 209 G CA -0.332 44.776 45.100 0.014 0.000 0.893 209 G HN 0.070 nan 8.290 nan 0.000 0.569 210 T N -0.317 114.095 114.554 -0.237 0.000 2.886 210 T HA 0.630 4.981 4.350 0.001 0.000 0.292 210 T C -0.431 174.132 174.700 -0.228 0.000 1.012 210 T CA -0.209 61.766 62.100 -0.207 0.000 0.982 210 T CB 2.164 70.961 68.868 -0.119 0.000 1.018 210 T HN 1.132 nan 8.240 nan 0.000 0.451 211 V N 3.707 123.518 119.914 -0.171 0.000 2.555 211 V HA 0.588 4.709 4.120 0.001 0.000 0.302 211 V C -0.657 175.353 176.094 -0.140 0.000 1.038 211 V CA -0.844 61.394 62.300 -0.104 0.000 0.887 211 V CB 1.768 33.454 31.823 -0.228 0.000 0.991 211 V HN 0.709 nan 8.190 nan 0.000 0.434 212 L N 6.174 127.337 121.223 -0.101 0.000 2.356 212 L HA 0.734 5.074 4.340 0.001 0.000 0.277 212 L C -0.613 176.141 176.870 -0.194 0.000 0.996 212 L CA -0.423 54.318 54.840 -0.165 0.000 0.822 212 L CB 1.693 43.649 42.059 -0.172 0.000 1.256 212 L HN 0.685 nan 8.230 nan 0.000 0.413 213 I N -2.095 118.332 120.570 -0.239 0.000 3.095 213 I HA 0.526 4.697 4.170 0.001 0.000 0.310 213 I C -1.491 174.474 176.117 -0.252 0.000 1.196 213 I CA -0.884 60.290 61.300 -0.210 0.000 0.985 213 I CB 1.994 39.906 38.000 -0.146 0.000 1.250 213 I HN 0.426 nan 8.210 nan 0.000 0.446 214 W N 3.038 124.320 121.300 -0.030 0.000 2.287 214 W HA 0.513 5.174 4.660 0.001 0.000 0.313 214 W C 0.105 176.611 176.519 -0.021 0.000 1.267 214 W CA 0.185 57.519 57.345 -0.019 0.000 1.201 214 W CB 0.748 30.206 29.460 -0.002 0.000 1.196 214 W HN 0.427 nan 8.180 nan 0.000 0.536 244 K N 1.921 122.495 120.400 0.289 0.000 2.482 244 K HA 0.713 5.033 4.320 0.001 0.000 0.257 244 K C -3.023 173.569 176.600 -0.013 0.000 0.969 244 K CA -2.498 53.922 56.287 0.221 0.000 0.842 244 K CB 2.543 35.090 32.500 0.078 0.000 1.359 244 K HN 0.428 nan 8.250 nan 0.000 0.441 245 P HA 0.044 nan 4.420 nan 0.000 0.280 245 P C -0.473 176.644 177.300 -0.306 0.000 1.300 245 P CA -0.361 62.367 63.100 -0.619 0.000 0.785 245 P CB 0.664 31.829 31.700 -0.893 0.000 0.874 246 V N 2.232 122.012 119.914 -0.223 0.000 2.612 246 V HA 0.647 4.768 4.120 0.001 0.000 0.301 246 V C -2.710 173.284 176.094 -0.166 0.000 1.046 246 V CA -3.159 59.051 62.300 -0.150 0.000 0.946 246 V CB 1.308 33.078 31.823 -0.089 0.000 1.003 246 V HN 0.236 nan 8.190 nan 0.000 0.459 247 P HA 0.614 nan 4.420 nan 0.000 0.279 247 P C -1.060 176.070 177.300 -0.283 0.000 1.239 247 P CA -0.202 62.765 63.100 -0.222 0.000 0.789 247 P CB 0.736 32.334 31.700 -0.170 0.000 0.933 248 L N 3.028 123.997 121.223 -0.424 0.000 2.482 248 L HA 0.367 4.708 4.340 0.001 0.000 0.263 248 L C -0.292 176.254 176.870 -0.541 0.000 0.957 248 L CA -0.574 54.052 54.840 -0.357 0.000 0.836 248 L CB 2.135 44.105 42.059 -0.148 0.000 1.324 248 L HN 0.475 nan 8.230 nan 0.000 0.406 249 H N 0.488 119.527 119.070 -0.052 0.000 2.505 249 H HA 0.283 4.839 4.556 0.001 0.000 0.260 249 H C 0.050 175.347 175.328 -0.053 0.000 1.232 249 H CA -0.640 55.375 56.048 -0.055 0.000 0.991 249 H CB 0.310 30.032 29.762 -0.066 0.000 1.729 249 H HN 0.644 nan 8.280 nan 0.000 0.561 250 C N -1.723 117.556 119.300 -0.035 0.000 2.328 250 C HA 0.543 5.003 4.460 0.001 0.000 0.378 250 C C 0.625 175.548 174.990 -0.111 0.000 1.249 250 C CA -1.110 57.885 59.018 -0.038 0.000 2.204 250 C CB 1.309 29.048 27.740 -0.001 0.000 2.218 250 C HN 0.556 nan 8.230 nan 0.000 0.564 251 D N -0.303 120.049 120.400 -0.080 0.000 2.350 251 D HA 0.432 5.073 4.640 0.001 0.000 0.249 251 D C 0.713 176.877 176.300 -0.227 0.000 1.119 251 D CA -0.425 53.510 54.000 -0.109 0.000 0.886 251 D CB 0.464 41.246 40.800 -0.030 0.000 1.195 251 D HN 0.661 nan 8.370 nan 0.000 0.437 252 I N 0.790 121.181 120.570 -0.299 0.000 4.240 252 I HA 0.220 4.391 4.170 0.001 0.000 0.331 252 I C 0.849 176.992 176.117 0.044 0.000 1.381 252 I CA -0.403 60.672 61.300 -0.374 0.000 1.136 252 I CB 0.094 37.672 38.000 -0.702 0.000 1.137 252 I HN 0.347 nan 8.210 nan 0.000 0.411 253 I N 2.266 122.837 120.570 0.001 0.000 2.277 253 I HA 0.087 4.258 4.170 0.001 0.000 0.243 253 I C 1.957 178.154 176.117 0.133 0.000 1.094 253 I CA 0.879 62.211 61.300 0.053 0.000 1.393 253 I CB -0.521 37.469 38.000 -0.017 0.000 1.078 253 I HN 0.347 nan 8.210 nan 0.000 0.417 254 G N 0.413 109.282 108.800 0.116 0.000 2.651 254 G HA2 -0.016 3.944 3.960 0.001 0.000 0.260 254 G HA3 -0.016 3.944 3.960 0.001 0.000 0.260 254 G C 0.221 175.274 174.900 0.255 0.000 1.216 254 G CA -0.211 44.971 45.100 0.135 0.000 0.913 254 G HN 0.164 nan 8.290 nan 0.000 0.535 255 D N 0.044 120.567 120.400 0.206 0.000 2.234 255 D HA -0.031 4.609 4.640 0.001 0.000 0.205 255 D C 2.638 179.068 176.300 0.216 0.000 0.962 255 D CA 0.971 55.128 54.000 0.261 0.000 0.855 255 D CB -0.257 40.634 40.800 0.152 0.000 0.951 255 D HN 0.379 nan 8.370 nan 0.000 0.500 256 A N 1.489 124.388 122.820 0.132 0.000 1.870 256 A HA -0.285 4.035 4.320 0.001 0.000 0.219 256 A C 2.109 179.714 177.584 0.035 0.000 1.224 256 A CA 1.720 53.798 52.037 0.069 0.000 0.650 256 A CB -1.365 17.669 19.000 0.057 0.000 0.836 256 A HN 0.273 nan 8.150 nan 0.000 0.454 257 F N -0.835 119.044 119.950 -0.118 0.000 2.091 257 F HA -0.241 4.286 4.527 0.001 0.000 0.299 257 F C 2.015 177.636 175.800 -0.299 0.000 1.103 257 F CA 2.164 60.010 58.000 -0.258 0.000 1.228 257 F CB -0.533 38.170 39.000 -0.496 0.000 0.984 257 F HN 0.426 nan 8.300 nan 0.000 0.477 258 W N 0.717 122.074 121.300 0.095 0.000 2.402 258 W HA -0.045 4.616 4.660 0.001 0.000 0.286 258 W C 2.384 178.856 176.519 -0.077 0.000 1.221 258 W CA 0.943 58.286 57.345 -0.002 0.000 1.257 258 W CB -0.464 29.046 29.460 0.084 0.000 1.120 258 W HN -0.144 nan 8.180 nan 0.000 0.551 259 K N 0.341 120.792 120.400 0.085 0.000 2.155 259 K HA -0.166 4.155 4.320 0.001 0.000 0.203 259 K C 1.753 178.281 176.600 -0.121 0.000 1.052 259 K CA 1.291 57.584 56.287 0.011 0.000 0.948 259 K CB -0.188 32.321 32.500 0.014 0.000 0.728 259 K HN 0.235 nan 8.250 nan 0.000 0.448 260 E N 0.038 120.068 120.200 -0.282 0.000 2.285 260 E HA -0.092 4.258 4.350 0.001 0.000 0.194 260 E C 0.040 176.198 176.600 -0.738 0.000 0.997 260 E CA 0.561 56.652 56.400 -0.514 0.000 0.845 260 E CB 0.390 29.691 29.700 -0.666 0.000 0.782 260 E HN 0.312 nan 8.360 nan 0.000 0.491 261 H N -0.250 118.614 119.070 -0.344 0.000 2.386 261 H HA 0.157 4.713 4.556 0.001 0.000 0.232 261 H C -1.984 173.279 175.328 -0.107 0.000 1.416 261 H CA -1.506 54.363 56.048 -0.298 0.000 1.285 261 H CB 1.016 30.429 29.762 -0.582 0.000 1.625 261 H HN 0.236 nan 8.280 nan 0.000 0.521 262 P HA -0.166 nan 4.420 nan 0.000 0.225 262 P C 1.431 178.815 177.300 0.140 0.000 1.148 262 P CA 0.909 64.074 63.100 0.108 0.000 0.779 262 P CB 0.464 32.200 31.700 0.061 0.000 0.780 263 E N 0.952 121.225 120.200 0.122 0.000 2.160 263 E HA -0.163 4.187 4.350 0.001 0.000 0.195 263 E C 2.039 178.754 176.600 0.192 0.000 0.991 263 E CA 0.984 57.464 56.400 0.134 0.000 0.810 263 E CB -1.292 28.476 29.700 0.112 0.000 0.742 263 E HN 0.316 nan 8.360 nan 0.000 0.466 264 I N 0.966 121.678 120.570 0.237 0.000 2.113 264 I HA -0.250 3.921 4.170 0.001 0.000 0.238 264 I C 2.687 179.044 176.117 0.399 0.000 1.070 264 I CA 1.185 62.676 61.300 0.318 0.000 1.332 264 I CB -0.279 37.931 38.000 0.350 0.000 1.044 264 I HN 0.026 nan 8.210 nan 0.000 0.402 265 L N 0.034 121.478 121.223 0.368 0.000 2.418 265 L HA -0.069 4.271 4.340 0.001 0.000 0.218 265 L C 1.327 178.396 176.870 0.332 0.000 1.125 265 L CA 0.588 55.649 54.840 0.368 0.000 0.835 265 L CB -0.424 41.743 42.059 0.180 0.000 0.953 265 L HN 0.266 nan 8.230 nan 0.000 0.454 266 D N -0.102 120.442 120.400 0.240 0.000 2.349 266 D HA -0.035 4.606 4.640 0.001 0.000 0.215 266 D C 0.789 177.172 176.300 0.139 0.000 1.016 266 D CA 0.198 54.297 54.000 0.166 0.000 0.870 266 D CB 0.227 41.099 40.800 0.121 0.000 0.917 266 D HN 0.354 nan 8.370 nan 0.000 0.524 267 E N 1.522 121.824 120.200 0.169 0.000 2.437 267 E HA -0.043 4.308 4.350 0.001 0.000 0.263 267 E C -0.469 176.167 176.600 0.060 0.000 1.030 267 E CA -0.344 56.124 56.400 0.114 0.000 0.934 267 E CB 0.615 30.397 29.700 0.136 0.000 0.943 267 E HN -0.023 nan 8.360 nan 0.000 0.444 268 D N 1.804 122.225 120.400 0.034 0.000 2.429 268 D HA 0.070 4.711 4.640 0.001 0.000 0.233 268 D C 0.099 176.388 176.300 -0.018 0.000 1.202 268 D CA 1.125 55.129 54.000 0.006 0.000 0.879 268 D CB 0.476 41.281 40.800 0.007 0.000 1.212 268 D HN 0.514 nan 8.370 nan 0.000 0.465 269 S N 0.000 115.675 115.700 -0.042 0.000 2.498 269 S HA 0.000 4.471 4.470 0.001 0.000 0.327 269 S CA 0.000 58.160 58.200 -0.066 0.000 1.107 269 S CB 0.000 63.233 63.200 0.055 0.000 0.593 269 S HN 0.000 nan 8.310 nan 0.000 0.517