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 2fef_1_A DATA FIRST_RESID 6 DATA SEQUENCE LTLDNRLAEA LPLWRNLART DRAPRRNIDL ADWKADWREL IAALDRFSRS DATA SEQUENCE HGYRQPFAAQ GHAALENAWA WGQAAENAST LLLKAIDRGL AGAELRSIYL DATA SEQUENCE ETAALWLDYS RLLGAARDSL REQGXXXXET APALAPRTGQ YPFALQLLAX DATA SEQUENCE GVLLDAQELI PALVEEVLQF DTDRLLDYLG AAALGLTSAS EETFHPRPFG DATA SEQUENCE QLRAFFEEAX XSDAQALAPY LQSQYREFFQ LSPKAQKKTR RLTGPYAWGW DATA SEQUENCE WAXEVSALGV LYGWDDGVLR ASPHYLGDLV DYARARGD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.781 176.870 -0.148 0.000 1.165 6 L CA 0.000 54.724 54.840 -0.193 0.000 0.813 6 L CB 0.000 41.997 42.059 -0.104 0.000 0.961 7 T N 3.060 117.594 114.554 -0.033 0.000 2.829 7 T HA 0.827 5.178 4.350 0.003 0.000 0.280 7 T C -0.693 174.046 174.700 0.065 0.000 0.999 7 T CA -0.538 61.575 62.100 0.022 0.000 0.983 7 T CB 1.090 69.956 68.868 -0.003 0.000 0.968 7 T HN 0.850 nan 8.240 nan 0.000 0.446 8 L N 2.939 124.221 121.223 0.098 0.000 2.313 8 L HA 0.388 4.730 4.340 0.003 0.000 0.283 8 L C 0.019 176.947 176.870 0.097 0.000 1.013 8 L CA -1.046 53.842 54.840 0.081 0.000 0.816 8 L CB 1.897 43.987 42.059 0.052 0.000 1.236 8 L HN 0.716 nan 8.230 nan 0.000 0.419 9 D N 0.765 121.231 120.400 0.110 0.000 2.346 9 D HA -0.019 4.622 4.640 0.003 0.000 0.206 9 D C 0.585 176.969 176.300 0.140 0.000 1.001 9 D CA 0.371 54.437 54.000 0.111 0.000 0.871 9 D CB 0.191 41.049 40.800 0.097 0.000 0.943 9 D HN 0.654 nan 8.370 nan 0.000 0.518 10 N N 0.802 119.623 118.700 0.201 0.000 2.453 10 N HA -0.003 4.738 4.740 0.003 0.000 0.253 10 N C 0.126 175.742 175.510 0.178 0.000 1.252 10 N CA -0.004 53.179 53.050 0.222 0.000 0.917 10 N CB 0.657 39.346 38.487 0.337 0.000 1.117 10 N HN -0.314 nan 8.380 nan 0.000 0.442 11 R N 1.863 122.439 120.500 0.127 0.000 2.795 11 R HA 0.140 4.482 4.340 0.003 0.000 0.320 11 R C 0.310 176.602 176.300 -0.013 0.000 1.223 11 R CA -0.469 55.673 56.100 0.071 0.000 1.305 11 R CB -0.479 29.843 30.300 0.036 0.000 1.318 11 R HN 0.701 nan 8.270 nan 0.000 0.636 12 L N 1.207 122.445 121.223 0.025 0.000 2.046 12 L HA -0.055 4.286 4.340 0.003 0.000 0.208 12 L C 1.968 178.673 176.870 -0.276 0.000 1.077 12 L CA 2.209 56.950 54.840 -0.164 0.000 0.747 12 L CB -0.265 41.702 42.059 -0.154 0.000 0.896 12 L HN 0.355 nan 8.230 nan 0.000 0.432 13 A N -0.747 121.979 122.820 -0.156 0.000 1.933 13 A HA -0.214 4.108 4.320 0.003 0.000 0.218 13 A C 2.135 179.614 177.584 -0.174 0.000 1.175 13 A CA 1.800 53.739 52.037 -0.165 0.000 0.628 13 A CB -0.591 18.376 19.000 -0.054 0.000 0.814 13 A HN 0.642 nan 8.150 nan 0.000 0.444 14 E N -0.285 119.825 120.200 -0.150 0.000 2.152 14 E HA -0.008 4.344 4.350 0.003 0.000 0.192 14 E C 2.212 178.655 176.600 -0.262 0.000 0.983 14 E CA 0.838 57.147 56.400 -0.152 0.000 0.818 14 E CB -0.228 29.417 29.700 -0.090 0.000 0.758 14 E HN 0.622 nan 8.360 nan 0.000 0.467 15 A N 1.003 123.556 122.820 -0.444 0.000 1.930 15 A HA -0.075 4.246 4.320 0.003 0.000 0.215 15 A C 2.142 179.115 177.584 -1.017 0.000 1.176 15 A CA 0.601 52.147 52.037 -0.818 0.000 0.632 15 A CB -0.514 17.730 19.000 -1.260 0.000 0.819 15 A HN 0.105 nan 8.150 nan 0.000 0.445 16 L N -0.268 120.496 121.223 -0.765 0.000 1.997 16 L HA -0.200 4.142 4.340 0.003 0.000 0.216 16 L C -0.430 176.341 176.870 -0.166 0.000 1.074 16 L CA 2.114 56.705 54.840 -0.417 0.000 0.763 16 L CB -1.397 40.508 42.059 -0.255 0.000 0.890 16 L HN 0.250 nan 8.230 nan 0.000 0.434 17 P HA -0.172 nan 4.420 nan 0.000 0.216 17 P C 1.728 179.044 177.300 0.028 0.000 1.150 17 P CA 1.089 64.168 63.100 -0.035 0.000 0.837 17 P CB 0.088 31.761 31.700 -0.045 0.000 0.786 18 L N -1.852 119.360 121.223 -0.019 0.000 2.017 18 L HA -0.125 4.217 4.340 0.003 0.000 0.208 18 L C 2.208 179.261 176.870 0.305 0.000 1.073 18 L CA 1.753 56.647 54.840 0.089 0.000 0.745 18 L CB -1.641 40.436 42.059 0.029 0.000 0.894 18 L HN 0.017 nan 8.230 nan 0.000 0.432 19 W N 0.752 122.139 121.300 0.146 0.000 2.338 19 W HA -0.190 4.471 4.660 0.003 0.000 0.304 19 W C 2.703 179.460 176.519 0.396 0.000 1.212 19 W CA 1.511 59.010 57.345 0.258 0.000 1.264 19 W CB -1.191 28.330 29.460 0.102 0.000 1.142 19 W HN 0.325 nan 8.180 nan 0.000 0.512 20 R N 0.149 120.928 120.500 0.464 0.000 2.189 20 R HA -0.103 4.239 4.340 0.003 0.000 0.223 20 R C 1.688 178.237 176.300 0.414 0.000 1.092 20 R CA 1.469 57.842 56.100 0.455 0.000 0.989 20 R CB -1.009 29.431 30.300 0.234 0.000 0.876 20 R HN -0.002 nan 8.270 nan 0.000 0.457 21 N N 1.315 120.202 118.700 0.311 0.000 2.289 21 N HA -0.051 4.691 4.740 0.003 0.000 0.184 21 N C 1.586 177.218 175.510 0.203 0.000 1.016 21 N CA 0.912 54.092 53.050 0.216 0.000 0.872 21 N CB -0.041 38.549 38.487 0.172 0.000 0.973 21 N HN 0.312 nan 8.380 nan 0.000 0.433 22 L N -0.141 121.254 121.223 0.286 0.000 2.362 22 L HA -0.019 4.322 4.340 0.003 0.000 0.219 22 L C 2.096 178.944 176.870 -0.037 0.000 1.134 22 L CA 0.623 55.547 54.840 0.141 0.000 0.807 22 L CB -0.383 41.803 42.059 0.212 0.000 0.927 22 L HN 0.074 nan 8.230 nan 0.000 0.447 23 A N 0.181 123.009 122.820 0.014 0.000 2.121 23 A HA -0.126 4.195 4.320 0.003 0.000 0.218 23 A C 2.188 179.760 177.584 -0.020 0.000 1.154 23 A CA 0.960 52.984 52.037 -0.022 0.000 0.679 23 A CB -0.382 18.697 19.000 0.132 0.000 0.795 23 A HN 0.373 nan 8.150 nan 0.000 0.458 24 R N -0.325 120.179 120.500 0.007 0.000 2.310 24 R HA 0.037 4.379 4.340 0.003 0.000 0.202 24 R C 0.539 176.812 176.300 -0.045 0.000 0.933 24 R CA 0.316 56.414 56.100 -0.003 0.000 1.054 24 R CB -0.406 29.913 30.300 0.032 0.000 0.985 24 R HN 0.387 nan 8.270 nan 0.000 0.489 25 T N 0.970 115.468 114.554 -0.093 0.000 2.946 25 T HA -0.104 4.247 4.350 0.003 0.000 0.312 25 T C 1.232 175.859 174.700 -0.121 0.000 1.066 25 T CA 0.677 62.706 62.100 -0.118 0.000 1.138 25 T CB 0.687 69.444 68.868 -0.186 0.000 1.014 25 T HN 0.445 nan 8.240 nan 0.000 0.544 26 D N 3.526 123.868 120.400 -0.097 0.000 2.349 26 D HA 0.055 4.697 4.640 0.003 0.000 0.215 26 D C 0.671 176.905 176.300 -0.111 0.000 1.016 26 D CA -0.176 53.770 54.000 -0.090 0.000 0.870 26 D CB 0.033 40.796 40.800 -0.061 0.000 0.917 26 D HN 0.538 nan 8.370 nan 0.000 0.524 27 R N 0.562 120.978 120.500 -0.139 0.000 2.641 27 R HA 0.602 4.944 4.340 0.003 0.000 0.269 27 R C 0.456 176.651 176.300 -0.176 0.000 1.074 27 R CA 0.011 56.022 56.100 -0.149 0.000 1.133 27 R CB 0.288 30.487 30.300 -0.167 0.000 1.029 27 R HN 0.374 nan 8.270 nan 0.000 0.488 28 A N 3.861 126.590 122.820 -0.151 0.000 2.354 28 A HA 0.445 4.767 4.320 0.003 0.000 0.269 28 A C -1.982 175.487 177.584 -0.191 0.000 1.109 28 A CA -1.455 50.487 52.037 -0.158 0.000 0.800 28 A CB -0.038 18.894 19.000 -0.113 0.000 1.045 28 A HN 0.386 nan 8.150 nan 0.000 0.489 29 P HA 0.100 nan 4.420 nan 0.000 0.268 29 P C 0.426 177.644 177.300 -0.137 0.000 1.208 29 P CA 0.009 62.972 63.100 -0.230 0.000 0.777 29 P CB 0.431 31.982 31.700 -0.248 0.000 0.875 30 R N 1.240 121.689 120.500 -0.084 0.000 2.275 30 R HA 0.062 4.404 4.340 0.003 0.000 0.199 30 R C 0.855 177.245 176.300 0.150 0.000 0.989 30 R CA 0.610 56.730 56.100 0.033 0.000 1.016 30 R CB -0.010 30.268 30.300 -0.037 0.000 0.918 30 R HN 0.576 nan 8.270 nan 0.000 0.473 31 R N -1.168 119.307 120.500 -0.041 0.000 2.752 31 R HA 0.214 4.556 4.340 0.003 0.000 0.271 31 R C -1.246 174.869 176.300 -0.308 0.000 1.026 31 R CA -1.013 54.914 56.100 -0.288 0.000 0.901 31 R CB 0.251 30.033 30.300 -0.864 0.000 1.243 31 R HN -0.268 nan 8.270 nan 0.000 0.463 32 N N 1.508 120.002 118.700 -0.344 0.000 2.429 32 N HA 0.153 4.895 4.740 0.003 0.000 0.271 32 N C -0.337 175.005 175.510 -0.281 0.000 1.272 32 N CA -0.119 52.776 53.050 -0.259 0.000 0.921 32 N CB 0.083 38.447 38.487 -0.204 0.000 1.128 32 N HN 0.539 nan 8.380 nan 0.000 0.481 33 I N -1.083 119.368 120.570 -0.199 0.000 3.042 33 I HA 0.499 4.671 4.170 0.003 0.000 0.310 33 I C -0.588 175.480 176.117 -0.082 0.000 1.117 33 I CA -1.091 60.124 61.300 -0.141 0.000 1.003 33 I CB 2.111 40.042 38.000 -0.115 0.000 1.228 33 I HN 0.211 nan 8.210 nan 0.000 0.443 34 D N 3.891 124.276 120.400 -0.026 0.000 2.347 34 D HA 0.261 4.902 4.640 0.003 0.000 0.235 34 D C 0.832 177.168 176.300 0.061 0.000 1.149 34 D CA -0.266 53.736 54.000 0.003 0.000 0.850 34 D CB 1.596 42.402 40.800 0.009 0.000 1.061 34 D HN 0.705 nan 8.370 nan 0.000 0.487 35 L N 3.465 124.707 121.223 0.031 0.000 2.083 35 L HA -0.201 4.141 4.340 0.003 0.000 0.209 35 L C 2.515 179.481 176.870 0.160 0.000 1.083 35 L CA 1.271 56.154 54.840 0.072 0.000 0.752 35 L CB -0.212 41.837 42.059 -0.015 0.000 0.899 35 L HN 0.491 nan 8.230 nan 0.000 0.433 36 A N -0.102 122.776 122.820 0.097 0.000 1.877 36 A HA -0.236 4.086 4.320 0.003 0.000 0.216 36 A C 1.885 179.529 177.584 0.101 0.000 1.186 36 A CA 2.006 54.098 52.037 0.090 0.000 0.620 36 A CB -0.514 18.516 19.000 0.051 0.000 0.822 36 A HN 0.351 nan 8.150 nan 0.000 0.443 37 D N -1.538 118.918 120.400 0.092 0.000 2.117 37 D HA -0.169 4.473 4.640 0.003 0.000 0.197 37 D C 1.562 177.924 176.300 0.104 0.000 0.987 37 D CA 1.215 55.261 54.000 0.076 0.000 0.829 37 D CB -0.495 40.339 40.800 0.057 0.000 0.961 37 D HN 0.743 nan 8.370 nan 0.000 0.460 38 W N 2.153 123.454 121.300 0.002 0.000 2.335 38 W HA -0.194 4.469 4.660 0.004 0.000 0.311 38 W C 2.347 178.910 176.519 0.072 0.000 1.213 38 W CA 1.802 59.158 57.345 0.019 0.000 1.274 38 W CB -0.081 29.358 29.460 -0.034 0.000 1.148 38 W HN -0.140 nan 8.180 nan 0.000 0.498 39 K N 0.065 120.625 120.400 0.268 0.000 2.063 39 K HA -0.210 4.112 4.320 0.003 0.000 0.208 39 K C 2.180 178.770 176.600 -0.018 0.000 1.048 39 K CA 1.821 58.175 56.287 0.112 0.000 0.928 39 K CB -0.565 32.079 32.500 0.240 0.000 0.713 39 K HN 0.182 nan 8.250 nan 0.000 0.442 40 A N 1.415 124.237 122.820 0.004 0.000 1.902 40 A HA -0.196 4.126 4.320 0.003 0.000 0.217 40 A C 1.639 179.184 177.584 -0.066 0.000 1.181 40 A CA 2.044 54.072 52.037 -0.015 0.000 0.623 40 A CB -0.550 18.452 19.000 0.003 0.000 0.818 40 A HN 0.376 nan 8.150 nan 0.000 0.443 41 D N -1.300 119.030 120.400 -0.118 0.000 2.117 41 D HA -0.163 4.479 4.640 0.003 0.000 0.197 41 D C 1.673 177.853 176.300 -0.201 0.000 0.987 41 D CA 0.885 54.795 54.000 -0.151 0.000 0.829 41 D CB -0.431 40.262 40.800 -0.177 0.000 0.961 41 D HN 0.739 nan 8.370 nan 0.000 0.460 42 W N 2.005 122.943 121.300 -0.604 0.000 2.354 42 W HA -0.161 4.501 4.660 0.004 0.000 0.315 42 W C 2.076 178.422 176.519 -0.290 0.000 1.206 42 W CA 1.057 58.037 57.345 -0.608 0.000 1.290 42 W CB -0.163 28.636 29.460 -1.103 0.000 1.152 42 W HN -0.053 nan 8.180 nan 0.000 0.489 43 R N 0.295 120.759 120.500 -0.059 0.000 2.103 43 R HA -0.225 4.117 4.340 0.003 0.000 0.242 43 R C 2.097 178.324 176.300 -0.122 0.000 1.142 43 R CA 2.181 58.241 56.100 -0.068 0.000 0.960 43 R CB -0.720 29.585 30.300 0.008 0.000 0.858 43 R HN 0.341 nan 8.270 nan 0.000 0.439 44 E N 0.543 120.676 120.200 -0.113 0.000 2.058 44 E HA -0.189 4.162 4.350 0.003 0.000 0.194 44 E C 2.122 178.642 176.600 -0.134 0.000 0.997 44 E CA 1.203 57.543 56.400 -0.099 0.000 0.801 44 E CB -0.115 29.542 29.700 -0.071 0.000 0.746 44 E HN 0.267 nan 8.360 nan 0.000 0.450 45 L N 0.729 121.834 121.223 -0.197 0.000 2.017 45 L HA -0.200 4.141 4.340 0.003 0.000 0.208 45 L C 2.422 179.140 176.870 -0.254 0.000 1.073 45 L CA 0.580 55.285 54.840 -0.224 0.000 0.745 45 L CB -0.361 41.528 42.059 -0.283 0.000 0.894 45 L HN 0.203 nan 8.230 nan 0.000 0.432 46 I N 0.377 120.732 120.570 -0.358 0.000 2.163 46 I HA -0.317 3.855 4.170 0.003 0.000 0.243 46 I C 2.846 178.876 176.117 -0.144 0.000 1.085 46 I CA 1.778 62.920 61.300 -0.265 0.000 1.347 46 I CB -1.421 36.395 38.000 -0.306 0.000 1.044 46 I HN 0.231 nan 8.210 nan 0.000 0.408 47 A N 0.870 123.615 122.820 -0.126 0.000 1.908 47 A HA -0.161 4.161 4.320 0.003 0.000 0.218 47 A C 2.587 180.123 177.584 -0.080 0.000 1.181 47 A CA 2.226 54.212 52.037 -0.085 0.000 0.627 47 A CB -0.827 18.134 19.000 -0.066 0.000 0.818 47 A HN 0.440 nan 8.150 nan 0.000 0.445 48 A N -0.415 122.351 122.820 -0.090 0.000 1.902 48 A HA -0.039 4.283 4.320 0.003 0.000 0.217 48 A C 2.184 179.721 177.584 -0.078 0.000 1.181 48 A CA 1.536 53.525 52.037 -0.082 0.000 0.623 48 A CB -0.602 18.341 19.000 -0.095 0.000 0.818 48 A HN 0.473 nan 8.150 nan 0.000 0.443 49 L N -0.652 120.514 121.223 -0.094 0.000 2.093 49 L HA -0.174 4.167 4.340 0.003 0.000 0.208 49 L C 2.463 179.278 176.870 -0.092 0.000 1.085 49 L CA 1.550 56.346 54.840 -0.074 0.000 0.755 49 L CB -0.504 41.533 42.059 -0.037 0.000 0.904 49 L HN 0.453 nan 8.230 nan 0.000 0.435 50 D N 0.394 120.732 120.400 -0.103 0.000 2.092 50 D HA -0.249 4.392 4.640 0.003 0.000 0.193 50 D C 2.268 178.490 176.300 -0.130 0.000 0.994 50 D CA 1.393 55.316 54.000 -0.127 0.000 0.828 50 D CB 0.138 40.880 40.800 -0.097 0.000 0.963 50 D HN 0.167 nan 8.370 nan 0.000 0.450 51 R N -0.646 119.803 120.500 -0.085 0.000 2.096 51 R HA -0.204 4.137 4.340 0.003 0.000 0.240 51 R C 2.496 178.747 176.300 -0.081 0.000 1.139 51 R CA 1.551 57.610 56.100 -0.068 0.000 0.952 51 R CB -0.750 29.527 30.300 -0.038 0.000 0.854 51 R HN 0.191 nan 8.270 nan 0.000 0.436 52 F N 1.455 121.261 119.950 -0.240 0.000 2.095 52 F HA -0.211 4.318 4.527 0.003 0.000 0.298 52 F C 2.451 177.984 175.800 -0.444 0.000 1.104 52 F CA 1.956 59.764 58.000 -0.320 0.000 1.232 52 F CB -0.694 38.072 39.000 -0.390 0.000 0.987 52 F HN 0.189 nan 8.300 nan 0.000 0.475 53 S N 0.139 115.428 115.700 -0.686 0.000 2.440 53 S HA -0.160 4.312 4.470 0.003 0.000 0.238 53 S C 1.850 176.186 174.600 -0.440 0.000 1.010 53 S CA 0.810 58.433 58.200 -0.961 0.000 0.972 53 S CB -0.511 62.287 63.200 -0.668 0.000 0.774 53 S HN 0.409 nan 8.310 nan 0.000 0.501 54 R N 1.908 122.235 120.500 -0.289 0.000 2.334 54 R HA 0.269 4.610 4.340 0.003 0.000 0.216 54 R C 0.776 177.006 176.300 -0.116 0.000 0.905 54 R CA 0.484 56.495 56.100 -0.148 0.000 1.064 54 R CB -0.404 29.833 30.300 -0.105 0.000 1.046 54 R HN 0.685 nan 8.270 nan 0.000 0.508 55 S N -0.640 114.950 115.700 -0.182 0.000 2.592 55 S HA 0.035 4.507 4.470 0.003 0.000 0.271 55 S C 1.109 175.672 174.600 -0.062 0.000 1.326 55 S CA -0.407 57.730 58.200 -0.105 0.000 1.024 55 S CB 1.521 64.646 63.200 -0.125 0.000 0.921 55 S HN 0.365 nan 8.310 nan 0.000 0.527 56 H N 2.476 121.508 119.070 -0.063 0.000 2.387 56 H HA 0.017 4.575 4.556 0.003 0.000 0.299 56 H C 2.076 177.381 175.328 -0.040 0.000 1.090 56 H CA 2.183 58.205 56.048 -0.044 0.000 1.332 56 H CB -0.808 28.940 29.762 -0.022 0.000 1.386 56 H HN 0.794 nan 8.280 nan 0.000 0.516 57 G N -1.038 107.772 108.800 0.017 0.000 2.432 57 G HA2 -0.330 3.632 3.960 0.003 0.000 0.219 57 G HA3 -0.330 3.632 3.960 0.003 0.000 0.219 57 G C 1.586 176.524 174.900 0.064 0.000 1.135 57 G CA 0.963 46.102 45.100 0.064 0.000 0.767 57 G HN 0.575 nan 8.290 nan 0.000 0.550 58 Y N 0.906 120.978 120.300 -0.382 0.000 2.269 58 Y HA 0.180 4.732 4.550 0.003 0.000 0.294 58 Y C 2.923 178.654 175.900 -0.280 0.000 1.120 58 Y CA 1.075 58.835 58.100 -0.567 0.000 1.159 58 Y CB 0.032 37.665 38.460 -1.380 0.000 1.024 58 Y HN 0.018 nan 8.280 nan 0.000 0.532 59 R N -0.364 119.959 120.500 -0.296 0.000 2.115 59 R HA -0.017 4.324 4.340 0.003 0.000 0.226 59 R C 0.031 176.119 176.300 -0.353 0.000 1.100 59 R CA 0.966 56.884 56.100 -0.303 0.000 0.980 59 R CB 0.051 30.251 30.300 -0.167 0.000 0.875 59 R HN 0.318 nan 8.270 nan 0.000 0.445 60 Q N -0.294 119.240 119.800 -0.444 0.000 3.230 60 Q HA 0.185 4.527 4.340 0.003 0.000 0.303 60 Q C -2.163 173.603 176.000 -0.390 0.000 0.884 60 Q CA -1.394 54.157 55.803 -0.420 0.000 0.859 60 Q CB 1.725 30.123 28.738 -0.567 0.000 1.432 60 Q HN 0.148 nan 8.270 nan 0.000 0.403 61 P HA -0.017 nan 4.420 nan 0.000 0.233 61 P C 0.484 177.448 177.300 -0.559 0.000 1.167 61 P CA 0.745 63.520 63.100 -0.541 0.000 0.770 61 P CB 0.109 31.299 31.700 -0.850 0.000 0.837 62 F N -0.831 119.057 119.950 -0.102 0.000 2.695 62 F HA 0.425 4.953 4.527 0.003 0.000 0.303 62 F C 2.244 178.012 175.800 -0.054 0.000 1.091 62 F CA -0.307 57.639 58.000 -0.090 0.000 1.300 62 F CB -0.981 37.962 39.000 -0.094 0.000 1.071 62 F HN -0.092 nan 8.300 nan 0.000 0.578 63 A N 0.667 123.526 122.820 0.066 0.000 1.872 63 A HA 0.339 4.660 4.320 0.003 0.000 0.214 63 A C 1.695 179.329 177.584 0.082 0.000 1.187 63 A CA 0.799 52.889 52.037 0.089 0.000 0.614 63 A CB -0.951 18.129 19.000 0.133 0.000 0.826 63 A HN 0.172 nan 8.150 nan 0.000 0.442 64 A N -0.420 122.441 122.820 0.070 0.000 2.462 64 A HA 0.517 4.839 4.320 0.003 0.000 0.243 64 A C -0.040 177.554 177.584 0.018 0.000 1.076 64 A CA 0.099 52.165 52.037 0.048 0.000 0.773 64 A CB 0.206 19.233 19.000 0.046 0.000 1.010 64 A HN 0.455 nan 8.150 nan 0.000 0.493 65 Q N -0.139 119.663 119.800 0.004 0.000 2.416 65 Q HA 0.651 4.992 4.340 0.003 0.000 0.279 65 Q C 0.857 176.827 176.000 -0.050 0.000 1.101 65 Q CA 0.603 56.393 55.803 -0.022 0.000 0.830 65 Q CB 1.790 30.519 28.738 -0.014 0.000 1.402 65 Q HN 1.814 nan 8.270 nan 0.000 0.445 66 G N 1.109 109.853 108.800 -0.093 0.000 2.611 66 G HA2 -0.364 3.598 3.960 0.003 0.000 0.301 66 G HA3 -0.364 3.598 3.960 0.003 0.000 0.301 66 G C 0.761 175.539 174.900 -0.204 0.000 1.233 66 G CA 0.614 45.610 45.100 -0.173 0.000 0.993 66 G HN 0.770 nan 8.290 nan 0.000 0.553 67 H N 0.744 119.781 119.070 -0.055 0.000 2.421 67 H HA 0.069 4.626 4.556 0.003 0.000 0.298 67 H C 3.058 178.319 175.328 -0.113 0.000 1.087 67 H CA 2.208 58.208 56.048 -0.080 0.000 1.330 67 H CB -0.718 29.030 29.762 -0.023 0.000 1.388 67 H HN 0.695 nan 8.280 nan 0.000 0.526 68 A N 1.157 124.001 122.820 0.040 0.000 1.933 68 A HA -0.061 4.260 4.320 0.003 0.000 0.218 68 A C 2.693 180.251 177.584 -0.043 0.000 1.175 68 A CA 1.497 53.541 52.037 0.011 0.000 0.628 68 A CB -0.649 18.369 19.000 0.031 0.000 0.814 68 A HN 0.423 nan 8.150 nan 0.000 0.444 69 A N -0.730 122.047 122.820 -0.072 0.000 1.930 69 A HA 0.013 4.335 4.320 0.003 0.000 0.217 69 A C 2.077 179.539 177.584 -0.202 0.000 1.175 69 A CA 1.626 53.601 52.037 -0.103 0.000 0.627 69 A CB -0.490 18.455 19.000 -0.093 0.000 0.815 69 A HN 0.541 nan 8.150 nan 0.000 0.443 70 L N -0.126 120.914 121.223 -0.305 0.000 2.056 70 L HA -0.090 4.252 4.340 0.003 0.000 0.207 70 L C 2.202 178.481 176.870 -0.985 0.000 1.078 70 L CA 1.941 56.414 54.840 -0.612 0.000 0.749 70 L CB -0.535 41.173 42.059 -0.585 0.000 0.901 70 L HN 0.366 nan 8.230 nan 0.000 0.433 71 E N -0.589 119.251 120.200 -0.599 0.000 2.150 71 E HA -0.224 4.128 4.350 0.003 0.000 0.193 71 E C 1.886 178.470 176.600 -0.026 0.000 0.985 71 E CA 1.068 57.306 56.400 -0.269 0.000 0.814 71 E CB -0.311 29.402 29.700 0.023 0.000 0.752 71 E HN 0.528 nan 8.360 nan 0.000 0.466 72 N N 1.207 119.894 118.700 -0.022 0.000 2.142 72 N HA -0.121 4.621 4.740 0.003 0.000 0.186 72 N C 1.722 177.382 175.510 0.250 0.000 1.023 72 N CA 1.671 54.811 53.050 0.151 0.000 0.852 72 N CB -0.198 38.368 38.487 0.131 0.000 0.998 72 N HN 0.090 nan 8.380 nan 0.000 0.424 73 A N 0.200 123.042 122.820 0.036 0.000 1.908 73 A HA -0.147 4.174 4.320 0.003 0.000 0.218 73 A C 1.906 179.699 177.584 0.349 0.000 1.181 73 A CA 1.463 53.585 52.037 0.141 0.000 0.627 73 A CB -1.236 17.742 19.000 -0.036 0.000 0.818 73 A HN 0.519 nan 8.150 nan 0.000 0.445 74 W N -0.403 121.025 121.300 0.213 0.000 2.342 74 W HA -0.130 4.532 4.660 0.003 0.000 0.297 74 W C 2.775 179.250 176.519 -0.073 0.000 1.213 74 W CA 0.905 58.289 57.345 0.065 0.000 1.251 74 W CB -1.347 28.149 29.460 0.060 0.000 1.136 74 W HN 0.478 nan 8.180 nan 0.000 0.526 75 A N -0.952 122.016 122.820 0.248 0.000 1.933 75 A HA -0.164 4.158 4.320 0.003 0.000 0.218 75 A C 1.822 179.295 177.584 -0.186 0.000 1.175 75 A CA 1.497 53.584 52.037 0.083 0.000 0.628 75 A CB -1.339 17.799 19.000 0.229 0.000 0.814 75 A HN 0.292 nan 8.150 nan 0.000 0.444 76 W N -0.042 121.170 121.300 -0.147 0.000 2.363 76 W HA 0.021 4.683 4.660 0.003 0.000 0.296 76 W C 2.509 178.593 176.519 -0.725 0.000 1.212 76 W CA 1.305 58.470 57.345 -0.301 0.000 1.260 76 W CB -0.696 28.826 29.460 0.105 0.000 1.131 76 W HN 0.358 nan 8.180 nan 0.000 0.530 77 G N -0.699 107.592 108.800 -0.849 0.000 2.422 77 G HA2 -0.301 3.660 3.960 0.003 0.000 0.218 77 G HA3 -0.301 3.660 3.960 0.003 0.000 0.218 77 G C 1.389 175.670 174.900 -1.032 0.000 1.146 77 G CA 1.075 45.124 45.100 -1.752 0.000 0.769 77 G HN 0.350 nan 8.290 nan 0.000 0.547 78 Q N -0.032 119.362 119.800 -0.676 0.000 2.123 78 Q HA 0.125 4.466 4.340 0.003 0.000 0.199 78 Q C 2.786 178.415 176.000 -0.617 0.000 0.966 78 Q CA 1.222 56.698 55.803 -0.546 0.000 0.845 78 Q CB -0.255 28.267 28.738 -0.359 0.000 0.907 78 Q HN 0.396 nan 8.270 nan 0.000 0.439 79 A N 0.774 123.091 122.820 -0.838 0.000 1.902 79 A HA -0.156 4.166 4.320 0.003 0.000 0.217 79 A C 2.279 179.458 177.584 -0.676 0.000 1.181 79 A CA 1.680 53.170 52.037 -0.911 0.000 0.623 79 A CB -1.038 16.907 19.000 -1.760 0.000 0.818 79 A HN 0.544 nan 8.150 nan 0.000 0.443 80 A N -0.281 122.045 122.820 -0.824 0.000 1.908 80 A HA -0.205 4.117 4.320 0.003 0.000 0.218 80 A C 1.940 179.055 177.584 -0.781 0.000 1.181 80 A CA 1.725 53.160 52.037 -1.003 0.000 0.627 80 A CB -0.566 17.343 19.000 -1.819 0.000 0.818 80 A HN 0.647 nan 8.150 nan 0.000 0.445 81 E N -0.169 119.581 120.200 -0.751 0.000 2.077 81 E HA -0.200 4.152 4.350 0.003 0.000 0.193 81 E C 1.887 178.496 176.600 0.015 0.000 0.989 81 E CA 1.350 57.578 56.400 -0.288 0.000 0.800 81 E CB -0.318 29.136 29.700 -0.412 0.000 0.746 81 E HN 0.767 nan 8.360 nan 0.000 0.452 82 N N 0.538 119.149 118.700 -0.148 0.000 2.104 82 N HA -0.170 4.572 4.740 0.003 0.000 0.190 82 N C 1.906 177.387 175.510 -0.048 0.000 1.024 82 N CA 0.824 53.829 53.050 -0.076 0.000 0.853 82 N CB -0.116 38.266 38.487 -0.176 0.000 1.008 82 N HN 0.084 nan 8.380 nan 0.000 0.424 83 A N 0.566 123.337 122.820 -0.083 0.000 1.930 83 A HA -0.078 4.244 4.320 0.003 0.000 0.217 83 A C 2.343 179.970 177.584 0.071 0.000 1.175 83 A CA 1.299 53.306 52.037 -0.051 0.000 0.627 83 A CB -0.477 18.514 19.000 -0.015 0.000 0.815 83 A HN 0.157 nan 8.150 nan 0.000 0.443 84 S N -0.447 115.409 115.700 0.259 0.000 2.382 84 S HA -0.117 4.355 4.470 0.003 0.000 0.228 84 S C 2.018 176.820 174.600 0.336 0.000 1.027 84 S CA 1.810 60.268 58.200 0.430 0.000 0.991 84 S CB -0.413 63.281 63.200 0.822 0.000 0.823 84 S HN 0.716 nan 8.310 nan 0.000 0.469 85 T N 2.287 117.027 114.554 0.310 0.000 2.857 85 T HA 0.040 4.392 4.350 0.003 0.000 0.266 85 T C 1.751 176.535 174.700 0.139 0.000 1.048 85 T CA 0.711 62.961 62.100 0.250 0.000 1.139 85 T CB -0.333 68.700 68.868 0.275 0.000 0.874 85 T HN 0.174 nan 8.240 nan 0.000 0.455 86 L N 1.073 122.306 121.223 0.017 0.000 2.042 86 L HA -0.012 4.329 4.340 0.003 0.000 0.210 86 L C 2.174 179.083 176.870 0.064 0.000 1.076 86 L CA 1.340 56.117 54.840 -0.106 0.000 0.749 86 L CB -0.612 41.193 42.059 -0.424 0.000 0.893 86 L HN 0.166 nan 8.230 nan 0.000 0.432 87 L N -1.023 120.232 121.223 0.054 0.000 2.012 87 L HA -0.207 4.135 4.340 0.003 0.000 0.210 87 L C 2.320 179.305 176.870 0.192 0.000 1.073 87 L CA 1.950 56.861 54.840 0.118 0.000 0.748 87 L CB -0.853 41.300 42.059 0.157 0.000 0.891 87 L HN 0.362 nan 8.230 nan 0.000 0.431 88 L N -0.304 121.058 121.223 0.232 0.000 2.012 88 L HA -0.217 4.125 4.340 0.003 0.000 0.210 88 L C 2.439 179.499 176.870 0.318 0.000 1.073 88 L CA 1.848 56.856 54.840 0.280 0.000 0.748 88 L CB -0.891 41.344 42.059 0.295 0.000 0.891 88 L HN 0.217 nan 8.230 nan 0.000 0.431 89 K N -0.126 120.482 120.400 0.345 0.000 2.097 89 K HA -0.053 4.269 4.320 0.003 0.000 0.206 89 K C 2.090 179.063 176.600 0.621 0.000 1.049 89 K CA 1.385 57.977 56.287 0.509 0.000 0.933 89 K CB -0.770 31.999 32.500 0.448 0.000 0.717 89 K HN 0.497 nan 8.250 nan 0.000 0.442 90 A N 1.208 124.316 122.820 0.480 0.000 1.969 90 A HA -0.088 4.234 4.320 0.003 0.000 0.218 90 A C 2.253 179.864 177.584 0.045 0.000 1.169 90 A CA 0.988 53.171 52.037 0.243 0.000 0.635 90 A CB -0.478 18.660 19.000 0.229 0.000 0.810 90 A HN 0.187 nan 8.150 nan 0.000 0.445 91 I N -0.166 120.432 120.570 0.047 0.000 2.202 91 I HA -0.230 3.941 4.170 0.003 0.000 0.242 91 I C 1.903 177.953 176.117 -0.111 0.000 1.091 91 I CA 1.426 62.641 61.300 -0.141 0.000 1.368 91 I CB -0.476 37.372 38.000 -0.253 0.000 1.058 91 I HN 0.200 nan 8.210 nan 0.000 0.410 92 D N 0.616 121.106 120.400 0.150 0.000 2.133 92 D HA -0.232 4.410 4.640 0.003 0.000 0.195 92 D C 2.219 178.456 176.300 -0.104 0.000 0.997 92 D CA 1.213 55.327 54.000 0.190 0.000 0.840 92 D CB -0.273 40.687 40.800 0.267 0.000 0.947 92 D HN 0.073 nan 8.370 nan 0.000 0.452 93 R N -0.197 120.144 120.500 -0.264 0.000 2.189 93 R HA 0.000 4.342 4.340 0.003 0.000 0.223 93 R C 1.247 177.271 176.300 -0.459 0.000 1.092 93 R CA 1.432 57.129 56.100 -0.673 0.000 0.989 93 R CB -0.262 29.406 30.300 -1.054 0.000 0.876 93 R HN 0.240 nan 8.270 nan 0.000 0.457 94 G N -1.067 107.550 108.800 -0.304 0.000 2.163 94 G HA2 -0.211 3.751 3.960 0.003 0.000 0.213 94 G HA3 -0.211 3.751 3.960 0.003 0.000 0.213 94 G C -0.143 174.615 174.900 -0.236 0.000 0.991 94 G CA 0.041 44.988 45.100 -0.255 0.000 0.653 94 G HN 0.218 nan 8.290 nan 0.000 0.518 95 L N 1.079 122.159 121.223 -0.238 0.000 2.525 95 L HA 0.401 4.743 4.340 0.003 0.000 0.278 95 L C 1.443 178.199 176.870 -0.191 0.000 1.218 95 L CA 0.394 55.120 54.840 -0.191 0.000 0.878 95 L CB 0.376 42.346 42.059 -0.148 0.000 1.127 95 L HN 0.438 nan 8.230 nan 0.000 0.492 96 A N 2.996 125.708 122.820 -0.180 0.000 2.327 96 A HA 0.416 4.738 4.320 0.003 0.000 0.255 96 A C 1.389 178.769 177.584 -0.340 0.000 1.099 96 A CA 0.226 52.130 52.037 -0.222 0.000 0.801 96 A CB 0.221 19.120 19.000 -0.167 0.000 1.062 96 A HN 0.930 nan 8.150 nan 0.000 0.496 97 G N -0.054 108.395 108.800 -0.585 0.000 2.529 97 G HA2 -0.105 3.857 3.960 0.003 0.000 0.219 97 G HA3 -0.105 3.857 3.960 0.003 0.000 0.219 97 G C 1.620 175.935 174.900 -0.975 0.000 1.177 97 G CA 1.869 46.244 45.100 -1.208 0.000 0.773 97 G HN 1.345 nan 8.290 nan 0.000 0.573 98 A N 0.598 123.051 122.820 -0.612 0.000 1.908 98 A HA -0.043 4.279 4.320 0.003 0.000 0.218 98 A C 2.259 179.820 177.584 -0.038 0.000 1.181 98 A CA 2.292 54.260 52.037 -0.115 0.000 0.627 98 A CB -0.363 18.665 19.000 0.046 0.000 0.818 98 A HN 0.363 nan 8.150 nan 0.000 0.445 99 E N 0.031 120.191 120.200 -0.067 0.000 2.072 99 E HA -0.038 4.314 4.350 0.003 0.000 0.190 99 E C 1.952 178.571 176.600 0.032 0.000 0.982 99 E CA 0.778 57.189 56.400 0.019 0.000 0.803 99 E CB -0.364 29.337 29.700 0.002 0.000 0.755 99 E HN 0.622 nan 8.360 nan 0.000 0.453 100 L N 0.264 121.456 121.223 -0.052 0.000 2.046 100 L HA -0.165 4.177 4.340 0.003 0.000 0.208 100 L C 2.621 179.536 176.870 0.075 0.000 1.077 100 L CA 1.244 56.073 54.840 -0.018 0.000 0.747 100 L CB -0.359 41.637 42.059 -0.105 0.000 0.896 100 L HN 0.100 nan 8.230 nan 0.000 0.432 101 R N 0.309 120.843 120.500 0.056 0.000 2.083 101 R HA -0.207 4.134 4.340 0.003 0.000 0.237 101 R C 2.643 179.096 176.300 0.255 0.000 1.137 101 R CA 2.004 58.212 56.100 0.180 0.000 0.951 101 R CB -0.206 30.215 30.300 0.202 0.000 0.851 101 R HN 0.466 nan 8.270 nan 0.000 0.434 102 S N -0.036 115.800 115.700 0.225 0.000 2.399 102 S HA -0.114 4.357 4.470 0.003 0.000 0.231 102 S C 2.004 176.831 174.600 0.379 0.000 1.022 102 S CA 1.172 59.543 58.200 0.285 0.000 0.983 102 S CB -0.379 62.988 63.200 0.278 0.000 0.803 102 S HN 0.380 nan 8.310 nan 0.000 0.480 103 I N 0.081 120.828 120.570 0.295 0.000 2.286 103 I HA -0.078 4.094 4.170 0.003 0.000 0.245 103 I C 2.519 178.755 176.117 0.198 0.000 1.104 103 I CA 1.590 62.981 61.300 0.152 0.000 1.397 103 I CB -0.530 37.358 38.000 -0.187 0.000 1.072 103 I HN 0.312 nan 8.210 nan 0.000 0.417 104 Y N 1.847 122.217 120.300 0.117 0.000 2.181 104 Y HA -0.234 4.318 4.550 0.003 0.000 0.288 104 Y C 2.295 178.303 175.900 0.179 0.000 1.146 104 Y CA 1.581 59.761 58.100 0.134 0.000 1.164 104 Y CB -0.252 38.273 38.460 0.109 0.000 0.982 104 Y HN 0.007 nan 8.280 nan 0.000 0.515 105 L N -0.037 121.308 121.223 0.204 0.000 2.042 105 L HA -0.230 4.112 4.340 0.003 0.000 0.210 105 L C 2.466 179.390 176.870 0.089 0.000 1.076 105 L CA 1.589 56.499 54.840 0.118 0.000 0.749 105 L CB -0.604 41.577 42.059 0.204 0.000 0.893 105 L HN 0.254 nan 8.230 nan 0.000 0.432 106 E N -0.340 119.983 120.200 0.205 0.000 2.106 106 E HA -0.127 4.225 4.350 0.003 0.000 0.192 106 E C 2.191 178.913 176.600 0.203 0.000 0.984 106 E CA 1.494 58.050 56.400 0.260 0.000 0.806 106 E CB -0.400 29.596 29.700 0.492 0.000 0.750 106 E HN 0.454 nan 8.360 nan 0.000 0.458 107 T N 1.508 116.144 114.554 0.136 0.000 2.652 107 T HA -0.156 4.196 4.350 0.003 0.000 0.267 107 T C 1.983 176.786 174.700 0.170 0.000 1.039 107 T CA 1.826 64.005 62.100 0.131 0.000 1.153 107 T CB -0.291 68.645 68.868 0.113 0.000 0.863 107 T HN 0.286 nan 8.240 nan 0.000 0.428 108 A N 1.365 124.132 122.820 -0.089 0.000 1.933 108 A HA 0.177 4.499 4.320 0.003 0.000 0.218 108 A C 2.636 180.292 177.584 0.120 0.000 1.175 108 A CA 1.823 53.832 52.037 -0.047 0.000 0.628 108 A CB -1.077 17.725 19.000 -0.331 0.000 0.814 108 A HN 0.515 nan 8.150 nan 0.000 0.444 109 A N -0.422 122.461 122.820 0.105 0.000 1.933 109 A HA -0.006 4.316 4.320 0.003 0.000 0.218 109 A C 2.152 179.869 177.584 0.221 0.000 1.175 109 A CA 1.435 53.566 52.037 0.156 0.000 0.628 109 A CB -0.520 18.573 19.000 0.155 0.000 0.814 109 A HN 0.468 nan 8.150 nan 0.000 0.444 110 L N -2.780 118.574 121.223 0.219 0.000 2.093 110 L HA -0.175 4.167 4.340 0.003 0.000 0.208 110 L C 2.537 179.523 176.870 0.192 0.000 1.085 110 L CA 1.057 56.029 54.840 0.221 0.000 0.755 110 L CB -0.410 41.679 42.059 0.049 0.000 0.904 110 L HN 0.605 nan 8.230 nan 0.000 0.435 111 W N 0.007 121.404 121.300 0.162 0.000 2.358 111 W HA -0.172 4.490 4.660 0.003 0.000 0.303 111 W C 2.370 178.981 176.519 0.153 0.000 1.208 111 W CA 0.789 58.243 57.345 0.182 0.000 1.274 111 W CB -0.269 29.250 29.460 0.098 0.000 1.138 111 W HN 0.012 nan 8.180 nan 0.000 0.515 112 L N -0.292 121.124 121.223 0.322 0.000 2.017 112 L HA -0.236 4.106 4.340 0.003 0.000 0.208 112 L C 2.086 179.025 176.870 0.114 0.000 1.073 112 L CA 1.302 56.243 54.840 0.169 0.000 0.745 112 L CB -0.832 41.299 42.059 0.120 0.000 0.894 112 L HN -0.101 nan 8.230 nan 0.000 0.432 113 D N -0.911 119.581 120.400 0.153 0.000 2.097 113 D HA -0.245 4.397 4.640 0.003 0.000 0.195 113 D C 1.869 178.155 176.300 -0.023 0.000 0.989 113 D CA 1.205 55.234 54.000 0.047 0.000 0.827 113 D CB -0.345 40.554 40.800 0.167 0.000 0.966 113 D HN 0.267 nan 8.370 nan 0.000 0.456 114 Y N 2.260 122.594 120.300 0.056 0.000 2.069 114 Y HA -0.303 4.249 4.550 0.003 0.000 0.278 114 Y C 2.321 178.220 175.900 -0.003 0.000 1.175 114 Y CA 1.876 59.998 58.100 0.036 0.000 1.134 114 Y CB -0.740 37.746 38.460 0.044 0.000 0.965 114 Y HN -0.111 nan 8.280 nan 0.000 0.498 115 S N 0.468 116.015 115.700 -0.255 0.000 2.382 115 S HA -0.185 4.286 4.470 0.003 0.000 0.228 115 S C 1.954 176.423 174.600 -0.218 0.000 1.027 115 S CA 1.514 59.512 58.200 -0.337 0.000 0.991 115 S CB -0.313 62.801 63.200 -0.144 0.000 0.823 115 S HN 0.490 nan 8.310 nan 0.000 0.469 116 R N 0.743 121.155 120.500 -0.146 0.000 2.075 116 R HA 0.114 4.456 4.340 0.003 0.000 0.232 116 R C 2.237 178.449 176.300 -0.147 0.000 1.126 116 R CA 0.964 56.992 56.100 -0.120 0.000 0.963 116 R CB -0.475 29.774 30.300 -0.085 0.000 0.858 116 R HN 0.335 nan 8.270 nan 0.000 0.435 117 L N 0.392 121.484 121.223 -0.218 0.000 2.083 117 L HA -0.181 4.161 4.340 0.003 0.000 0.209 117 L C 2.335 179.097 176.870 -0.181 0.000 1.083 117 L CA 0.617 55.312 54.840 -0.243 0.000 0.752 117 L CB -0.416 41.367 42.059 -0.461 0.000 0.899 117 L HN 0.183 nan 8.230 nan 0.000 0.433 118 L N 0.364 121.473 121.223 -0.190 0.000 2.012 118 L HA -0.120 4.222 4.340 0.003 0.000 0.210 118 L C 2.401 179.194 176.870 -0.128 0.000 1.073 118 L CA 2.260 57.002 54.840 -0.164 0.000 0.748 118 L CB -1.175 40.730 42.059 -0.258 0.000 0.891 118 L HN 0.155 nan 8.230 nan 0.000 0.431 119 G N -1.398 107.325 108.800 -0.128 0.000 2.418 119 G HA2 -0.239 3.723 3.960 0.003 0.000 0.217 119 G HA3 -0.239 3.723 3.960 0.003 0.000 0.217 119 G C 1.584 176.437 174.900 -0.078 0.000 1.158 119 G CA 0.831 45.878 45.100 -0.088 0.000 0.771 119 G HN 0.643 nan 8.290 nan 0.000 0.545 120 A N 1.103 123.872 122.820 -0.086 0.000 1.898 120 A HA 0.328 4.649 4.320 0.003 0.000 0.216 120 A C 2.807 180.343 177.584 -0.079 0.000 1.181 120 A CA 2.110 54.104 52.037 -0.072 0.000 0.620 120 A CB -0.729 18.239 19.000 -0.053 0.000 0.819 120 A HN 0.740 nan 8.150 nan 0.000 0.442 121 A N -0.156 122.603 122.820 -0.102 0.000 1.902 121 A HA -0.156 4.165 4.320 0.003 0.000 0.217 121 A C 2.234 179.748 177.584 -0.116 0.000 1.181 121 A CA 1.577 53.539 52.037 -0.124 0.000 0.623 121 A CB -0.440 18.457 19.000 -0.172 0.000 0.818 121 A HN 0.532 nan 8.150 nan 0.000 0.443 122 R N -0.430 120.015 120.500 -0.092 0.000 2.115 122 R HA -0.096 4.245 4.340 0.003 0.000 0.230 122 R C 1.480 177.743 176.300 -0.061 0.000 1.111 122 R CA 1.373 57.434 56.100 -0.065 0.000 0.976 122 R CB -0.257 30.022 30.300 -0.036 0.000 0.870 122 R HN 0.476 nan 8.270 nan 0.000 0.445 123 D N -0.392 119.972 120.400 -0.061 0.000 2.117 123 D HA -0.128 4.514 4.640 0.003 0.000 0.198 123 D C 1.837 178.100 176.300 -0.061 0.000 0.982 123 D CA 1.226 55.194 54.000 -0.054 0.000 0.828 123 D CB -0.334 40.435 40.800 -0.051 0.000 0.967 123 D HN 0.029 nan 8.370 nan 0.000 0.464 124 S N -0.097 115.559 115.700 -0.074 0.000 2.370 124 S HA -0.112 4.359 4.470 0.003 0.000 0.226 124 S C 2.131 176.673 174.600 -0.097 0.000 1.033 124 S CA 0.743 58.895 58.200 -0.079 0.000 1.011 124 S CB -0.296 62.854 63.200 -0.083 0.000 0.852 124 S HN 0.173 nan 8.310 nan 0.000 0.457 125 L N 1.392 122.539 121.223 -0.126 0.000 2.017 125 L HA -0.100 4.241 4.340 0.003 0.000 0.208 125 L C 3.095 179.909 176.870 -0.092 0.000 1.073 125 L CA 1.634 56.380 54.840 -0.157 0.000 0.745 125 L CB -0.625 41.313 42.059 -0.202 0.000 0.894 125 L HN 0.435 nan 8.230 nan 0.000 0.432 126 R N -0.096 120.366 120.500 -0.062 0.000 2.235 126 R HA -0.069 4.272 4.340 0.003 0.000 0.213 126 R C 1.839 178.119 176.300 -0.033 0.000 1.059 126 R CA 1.173 57.251 56.100 -0.037 0.000 0.997 126 R CB -1.395 28.891 30.300 -0.024 0.000 0.884 126 R HN 0.678 nan 8.270 nan 0.000 0.462 127 E N -0.294 119.881 120.200 -0.041 0.000 2.385 127 E HA 0.076 4.428 4.350 0.003 0.000 0.194 127 E C 1.639 178.218 176.600 -0.035 0.000 1.013 127 E CA 0.760 57.139 56.400 -0.035 0.000 0.866 127 E CB -0.520 29.158 29.700 -0.037 0.000 0.832 127 E HN 0.829 nan 8.360 nan 0.000 0.500 128 Q N 0.240 120.013 119.800 -0.046 0.000 2.365 128 Q HA 0.320 4.662 4.340 0.003 0.000 0.203 128 Q C 0.949 176.933 176.000 -0.027 0.000 0.929 128 Q CA 0.237 56.015 55.803 -0.041 0.000 0.948 128 Q CB 0.406 29.105 28.738 -0.064 0.000 1.043 128 Q HN 0.644 nan 8.270 nan 0.000 0.505 135 T N 0.019 114.625 114.554 0.086 0.000 3.040 135 T HA 0.367 4.718 4.350 0.003 0.000 0.266 135 T C 0.267 175.004 174.700 0.063 0.000 1.005 135 T CA 0.608 62.748 62.100 0.067 0.000 0.906 135 T CB 0.251 69.150 68.868 0.051 0.000 1.082 135 T HN 0.521 nan 8.240 nan 0.000 0.531 136 A N 3.384 126.248 122.820 0.074 0.000 2.462 136 A HA 0.548 4.870 4.320 0.003 0.000 0.243 136 A C -1.950 175.676 177.584 0.070 0.000 1.076 136 A CA -1.023 51.055 52.037 0.069 0.000 0.773 136 A CB -0.081 18.965 19.000 0.076 0.000 1.010 136 A HN 0.376 nan 8.150 nan 0.000 0.493 137 P HA 0.122 nan 4.420 nan 0.000 0.271 137 P C 0.962 178.299 177.300 0.061 0.000 1.238 137 P CA 0.530 63.651 63.100 0.035 0.000 0.794 137 P CB 0.470 32.186 31.700 0.026 0.000 0.959 138 A N 0.697 123.518 122.820 0.002 0.000 1.948 138 A HA -0.128 4.194 4.320 0.003 0.000 0.220 138 A C 0.995 178.761 177.584 0.303 0.000 1.177 138 A CA 1.577 53.631 52.037 0.028 0.000 0.636 138 A CB -0.766 18.106 19.000 -0.214 0.000 0.815 138 A HN 0.468 nan 8.150 nan 0.000 0.449 139 L N -1.317 120.005 121.223 0.166 0.000 2.404 139 L HA 0.656 4.997 4.340 0.003 0.000 0.272 139 L C -0.300 176.623 176.870 0.088 0.000 0.980 139 L CA -0.330 54.585 54.840 0.125 0.000 0.836 139 L CB 1.376 43.391 42.059 -0.073 0.000 1.238 139 L HN 0.160 nan 8.230 nan 0.000 0.408 140 A N 6.559 129.452 122.820 0.121 0.000 2.444 140 A HA 0.677 4.998 4.320 0.003 0.000 0.332 140 A C -2.033 175.641 177.584 0.150 0.000 1.430 140 A CA -1.159 50.941 52.037 0.104 0.000 0.975 140 A CB 0.118 19.170 19.000 0.087 0.000 1.147 140 A HN 0.668 nan 8.150 nan 0.000 0.524 141 P HA -0.069 nan 4.420 nan 0.000 0.226 141 P C 1.207 178.820 177.300 0.522 0.000 1.153 141 P CA 0.765 64.107 63.100 0.403 0.000 0.777 141 P CB 0.156 32.133 31.700 0.463 0.000 0.794 142 R N -0.560 119.941 120.500 0.001 0.000 2.285 142 R HA 0.015 4.357 4.340 0.003 0.000 0.213 142 R C 1.367 177.717 176.300 0.084 0.000 1.068 142 R CA 0.986 56.916 56.100 -0.283 0.000 1.004 142 R CB -0.737 29.200 30.300 -0.605 0.000 0.873 142 R HN 0.350 nan 8.270 nan 0.000 0.467 143 T N -4.370 110.321 114.554 0.229 0.000 2.892 143 T HA 0.304 4.656 4.350 0.003 0.000 0.280 143 T C 1.451 176.349 174.700 0.329 0.000 1.004 143 T CA -0.394 61.852 62.100 0.244 0.000 0.950 143 T CB 1.465 70.428 68.868 0.158 0.000 1.309 143 T HN 0.046 nan 8.240 nan 0.000 0.592 144 G N -0.287 108.657 108.800 0.240 0.000 2.653 144 G HA2 -0.056 3.906 3.960 0.003 0.000 0.212 144 G HA3 -0.056 3.906 3.960 0.003 0.000 0.212 144 G C 1.222 176.261 174.900 0.233 0.000 1.138 144 G CA 0.060 45.275 45.100 0.193 0.000 0.782 144 G HN 0.615 nan 8.290 nan 0.000 0.535 145 Q N -0.722 119.247 119.800 0.282 0.000 2.444 145 Q HA 0.038 4.379 4.340 0.003 0.000 0.206 145 Q C 1.571 177.769 176.000 0.330 0.000 0.948 145 Q CA -0.226 55.807 55.803 0.383 0.000 0.946 145 Q CB -0.166 28.777 28.738 0.341 0.000 1.027 145 Q HN 0.706 nan 8.270 nan 0.000 0.513 146 Y N 2.436 122.798 120.300 0.103 0.000 2.132 146 Y HA -0.233 4.318 4.550 0.003 0.000 0.280 146 Y C -0.797 175.069 175.900 -0.057 0.000 1.193 146 Y CA 2.167 60.281 58.100 0.023 0.000 1.157 146 Y CB -0.890 37.517 38.460 -0.088 0.000 0.966 146 Y HN 0.171 nan 8.280 nan 0.000 0.511 147 P HA -0.183 nan 4.420 nan 0.000 0.219 147 P C 1.160 178.375 177.300 -0.142 0.000 1.146 147 P CA 1.769 64.844 63.100 -0.042 0.000 0.808 147 P CB -0.269 31.538 31.700 0.179 0.000 0.779 148 F N -0.270 119.683 119.950 0.005 0.000 2.206 148 F HA -0.043 4.485 4.527 0.003 0.000 0.298 148 F C 2.437 178.054 175.800 -0.305 0.000 1.090 148 F CA 1.160 59.098 58.000 -0.103 0.000 1.323 148 F CB -1.332 37.573 39.000 -0.158 0.000 1.028 148 F HN -0.111 nan 8.300 nan 0.000 0.492 149 A N -0.017 122.696 122.820 -0.179 0.000 1.898 149 A HA -0.132 4.190 4.320 0.003 0.000 0.216 149 A C 2.105 179.478 177.584 -0.352 0.000 1.181 149 A CA 1.412 53.258 52.037 -0.318 0.000 0.620 149 A CB -1.067 17.705 19.000 -0.380 0.000 0.819 149 A HN 0.330 nan 8.150 nan 0.000 0.442 150 L N -0.067 120.869 121.223 -0.479 0.000 2.012 150 L HA -0.225 4.117 4.340 0.003 0.000 0.210 150 L C 2.486 179.251 176.870 -0.175 0.000 1.073 150 L CA 2.738 57.331 54.840 -0.411 0.000 0.748 150 L CB -0.820 40.920 42.059 -0.532 0.000 0.891 150 L HN 0.601 nan 8.230 nan 0.000 0.431 151 Q N -0.662 119.088 119.800 -0.083 0.000 2.061 151 Q HA -0.229 4.113 4.340 0.003 0.000 0.204 151 Q C 2.324 178.390 176.000 0.109 0.000 0.984 151 Q CA 2.354 58.198 55.803 0.068 0.000 0.846 151 Q CB -0.252 28.581 28.738 0.158 0.000 0.902 151 Q HN 0.635 nan 8.270 nan 0.000 0.421 152 L N 0.328 121.585 121.223 0.057 0.000 2.012 152 L HA -0.249 4.093 4.340 0.003 0.000 0.210 152 L C 2.437 179.400 176.870 0.156 0.000 1.073 152 L CA 1.111 56.030 54.840 0.132 0.000 0.748 152 L CB -0.373 41.634 42.059 -0.086 0.000 0.891 152 L HN 0.323 nan 8.230 nan 0.000 0.431 153 L N -1.033 120.198 121.223 0.013 0.000 2.095 153 L HA 0.043 4.385 4.340 0.003 0.000 0.204 153 L C 1.709 178.572 176.870 -0.010 0.000 1.080 153 L CA 0.167 55.008 54.840 0.001 0.000 0.759 153 L CB -0.621 41.406 42.059 -0.054 0.000 0.914 153 L HN 0.178 nan 8.230 nan 0.000 0.439 157 V N 1.957 121.795 119.914 -0.127 0.000 2.270 157 V HA 0.019 4.141 4.120 0.003 0.000 0.245 157 V C 2.744 178.787 176.094 -0.084 0.000 1.043 157 V CA 1.891 64.144 62.300 -0.078 0.000 1.014 157 V CB -0.626 31.174 31.823 -0.039 0.000 0.645 157 V HN 0.303 nan 8.190 nan 0.000 0.447 158 L N -0.635 120.531 121.223 -0.096 0.000 2.362 158 L HA -0.037 4.305 4.340 0.003 0.000 0.219 158 L C 1.625 178.494 176.870 -0.001 0.000 1.134 158 L CA 1.079 55.882 54.840 -0.062 0.000 0.807 158 L CB -0.180 41.829 42.059 -0.083 0.000 0.927 158 L HN 0.321 nan 8.230 nan 0.000 0.447 159 L N -1.128 120.057 121.223 -0.063 0.000 2.910 159 L HA 0.168 4.510 4.340 0.003 0.000 0.252 159 L C 0.153 177.070 176.870 0.078 0.000 1.195 159 L CA -0.279 54.612 54.840 0.085 0.000 1.003 159 L CB 0.010 42.016 42.059 -0.087 0.000 1.328 159 L HN 0.077 nan 8.230 nan 0.000 0.540 160 D N 1.921 122.303 120.400 -0.030 0.000 2.686 160 D HA -0.238 4.404 4.640 0.003 0.000 0.235 160 D C 0.491 176.787 176.300 -0.008 0.000 1.160 160 D CA 0.895 54.861 54.000 -0.058 0.000 0.645 160 D CB -0.220 40.493 40.800 -0.145 0.000 1.039 160 D HN 0.437 nan 8.370 nan 0.000 0.423 161 A N 0.763 123.577 122.820 -0.011 0.000 2.812 161 A HA 0.253 4.575 4.320 0.003 0.000 0.294 161 A C 1.372 179.013 177.584 0.094 0.000 1.014 161 A CA -0.329 51.755 52.037 0.079 0.000 1.024 161 A CB 0.384 19.495 19.000 0.184 0.000 1.162 161 A HN 0.325 nan 8.150 nan 0.000 0.511 162 Q N 0.619 120.442 119.800 0.037 0.000 2.437 162 Q HA -0.163 4.179 4.340 0.003 0.000 0.210 162 Q C 1.646 177.681 176.000 0.058 0.000 0.972 162 Q CA 1.156 56.983 55.803 0.039 0.000 0.903 162 Q CB 0.067 28.807 28.738 0.004 0.000 0.967 162 Q HN 0.898 nan 8.270 nan 0.000 0.486 163 E N 0.970 121.209 120.200 0.066 0.000 2.267 163 E HA -0.203 4.149 4.350 0.003 0.000 0.197 163 E C 1.511 178.160 176.600 0.081 0.000 0.998 163 E CA 0.974 57.413 56.400 0.065 0.000 0.830 163 E CB -0.260 29.478 29.700 0.063 0.000 0.751 163 E HN 0.432 nan 8.360 nan 0.000 0.491 164 L N 0.302 121.598 121.223 0.122 0.000 2.418 164 L HA 0.081 4.423 4.340 0.003 0.000 0.218 164 L C 2.527 179.453 176.870 0.094 0.000 1.125 164 L CA 0.125 55.039 54.840 0.124 0.000 0.835 164 L CB -0.138 42.035 42.059 0.190 0.000 0.953 164 L HN 0.040 nan 8.230 nan 0.000 0.454 165 I N 0.395 121.017 120.570 0.087 0.000 2.142 165 I HA -0.218 3.953 4.170 0.003 0.000 0.240 165 I C -0.320 175.812 176.117 0.025 0.000 1.078 165 I CA 1.542 62.875 61.300 0.055 0.000 1.343 165 I CB -1.266 36.759 38.000 0.043 0.000 1.046 165 I HN 0.202 nan 8.210 nan 0.000 0.405 166 P HA -0.180 nan 4.420 nan 0.000 0.215 166 P C 1.516 178.813 177.300 -0.005 0.000 1.157 166 P CA 1.898 65.014 63.100 0.028 0.000 0.868 166 P CB -0.038 31.687 31.700 0.042 0.000 0.788 167 A N -0.631 122.191 122.820 0.002 0.000 1.908 167 A HA -0.194 4.128 4.320 0.003 0.000 0.218 167 A C 2.232 179.783 177.584 -0.053 0.000 1.181 167 A CA 1.601 53.627 52.037 -0.018 0.000 0.627 167 A CB -1.725 17.282 19.000 0.012 0.000 0.818 167 A HN 0.106 nan 8.150 nan 0.000 0.445 168 L N -0.661 120.543 121.223 -0.031 0.000 2.046 168 L HA -0.166 4.176 4.340 0.003 0.000 0.208 168 L C 2.539 179.338 176.870 -0.118 0.000 1.077 168 L CA 1.144 55.955 54.840 -0.048 0.000 0.747 168 L CB -0.555 41.491 42.059 -0.022 0.000 0.896 168 L HN 0.259 nan 8.230 nan 0.000 0.432 169 V N -0.203 119.633 119.914 -0.130 0.000 2.358 169 V HA -0.277 3.845 4.120 0.003 0.000 0.246 169 V C 2.476 178.268 176.094 -0.503 0.000 1.047 169 V CA 1.972 64.151 62.300 -0.201 0.000 1.035 169 V CB -0.462 31.310 31.823 -0.084 0.000 0.658 169 V HN 0.517 nan 8.190 nan 0.000 0.452 170 E N 0.247 120.089 120.200 -0.596 0.000 2.031 170 E HA -0.251 4.101 4.350 0.003 0.000 0.193 170 E C 2.145 178.416 176.600 -0.547 0.000 0.994 170 E CA 1.863 57.682 56.400 -0.968 0.000 0.800 170 E CB -0.025 29.425 29.700 -0.416 0.000 0.752 170 E HN 0.730 nan 8.360 nan 0.000 0.447 171 E N -0.409 119.625 120.200 -0.276 0.000 2.102 171 E HA -0.052 4.300 4.350 0.003 0.000 0.190 171 E C 2.191 178.715 176.600 -0.127 0.000 0.971 171 E CA 0.788 57.093 56.400 -0.159 0.000 0.821 171 E CB 0.463 30.111 29.700 -0.086 0.000 0.777 171 E HN 0.139 nan 8.360 nan 0.000 0.460 172 V N 1.317 121.167 119.914 -0.105 0.000 2.500 172 V HA -0.100 4.022 4.120 0.003 0.000 0.243 172 V C 2.060 178.112 176.094 -0.071 0.000 1.039 172 V CA 1.103 63.374 62.300 -0.047 0.000 1.053 172 V CB -0.174 31.647 31.823 -0.004 0.000 0.695 172 V HN 0.203 nan 8.190 nan 0.000 0.463 173 L N -0.749 120.403 121.223 -0.118 0.000 2.529 173 L HA 0.144 4.486 4.340 0.003 0.000 0.223 173 L C 0.937 177.760 176.870 -0.078 0.000 1.113 173 L CA 0.242 55.033 54.840 -0.081 0.000 0.861 173 L CB -0.536 41.481 42.059 -0.069 0.000 1.012 173 L HN 0.354 nan 8.230 nan 0.000 0.461 174 Q N -0.042 119.645 119.800 -0.189 0.000 2.411 174 Q HA -0.264 4.077 4.340 0.003 0.000 0.305 174 Q C -0.255 175.749 176.000 0.007 0.000 1.273 174 Q CA 0.567 56.264 55.803 -0.178 0.000 0.895 174 Q CB -1.722 27.006 28.738 -0.018 0.000 1.198 174 Q HN 0.492 nan 8.270 nan 0.000 0.470 175 F N -2.857 117.112 119.950 0.031 0.000 2.953 175 F HA -0.225 4.304 4.527 0.003 0.000 0.292 175 F C 0.570 176.413 175.800 0.071 0.000 0.747 175 F CA 1.180 59.202 58.000 0.037 0.000 1.222 175 F CB -1.352 37.663 39.000 0.026 0.000 1.457 175 F HN 0.267 nan 8.300 nan 0.000 0.383 176 D N 1.660 122.188 120.400 0.214 0.000 2.631 176 D HA 0.279 4.921 4.640 0.003 0.000 0.227 176 D C 0.347 176.866 176.300 0.364 0.000 1.146 176 D CA 0.541 54.694 54.000 0.255 0.000 1.009 176 D CB 0.155 41.059 40.800 0.173 0.000 1.057 176 D HN 0.286 nan 8.370 nan 0.000 0.509 177 T N -0.303 114.429 114.554 0.295 0.000 2.918 177 T HA 0.584 4.936 4.350 0.003 0.000 0.286 177 T C 0.018 174.677 174.700 -0.068 0.000 1.026 177 T CA -1.045 61.147 62.100 0.153 0.000 1.031 177 T CB 2.204 71.109 68.868 0.063 0.000 1.046 177 T HN 0.171 nan 8.240 nan 0.000 0.479 178 D N 0.778 120.896 120.400 -0.469 0.000 2.588 178 D HA 0.301 4.943 4.640 0.003 0.000 0.268 178 D C 1.328 177.430 176.300 -0.330 0.000 1.176 178 D CA -1.181 52.364 54.000 -0.758 0.000 1.080 178 D CB 1.016 40.868 40.800 -1.580 0.000 1.186 178 D HN 0.555 nan 8.370 nan 0.000 0.619 179 R N -1.027 119.291 120.500 -0.303 0.000 2.094 179 R HA -0.161 4.180 4.340 0.003 0.000 0.239 179 R C 2.240 178.393 176.300 -0.244 0.000 1.137 179 R CA 1.652 57.593 56.100 -0.265 0.000 0.943 179 R CB -0.777 29.295 30.300 -0.379 0.000 0.850 179 R HN 0.419 nan 8.270 nan 0.000 0.433 180 L N 0.788 121.901 121.223 -0.184 0.000 2.042 180 L HA -0.123 4.218 4.340 0.003 0.000 0.210 180 L C 1.951 178.845 176.870 0.040 0.000 1.076 180 L CA 1.735 56.591 54.840 0.027 0.000 0.749 180 L CB -0.434 41.670 42.059 0.075 0.000 0.893 180 L HN 0.308 nan 8.230 nan 0.000 0.432 181 L N -0.724 120.467 121.223 -0.053 0.000 2.083 181 L HA -0.189 4.153 4.340 0.003 0.000 0.209 181 L C 2.210 179.070 176.870 -0.017 0.000 1.083 181 L CA 1.188 55.984 54.840 -0.073 0.000 0.752 181 L CB -0.893 41.088 42.059 -0.131 0.000 0.899 181 L HN 0.280 nan 8.230 nan 0.000 0.433 182 D N -0.717 119.676 120.400 -0.012 0.000 2.144 182 D HA -0.181 4.461 4.640 0.003 0.000 0.200 182 D C 2.077 178.364 176.300 -0.021 0.000 0.978 182 D CA 1.299 55.285 54.000 -0.022 0.000 0.833 182 D CB -0.137 40.632 40.800 -0.052 0.000 0.961 182 D HN 0.256 nan 8.370 nan 0.000 0.470 183 Y N 0.811 121.070 120.300 -0.069 0.000 2.200 183 Y HA -0.053 4.498 4.550 0.002 0.000 0.290 183 Y C 2.382 178.327 175.900 0.075 0.000 1.137 183 Y CA 0.721 58.846 58.100 0.042 0.000 1.163 183 Y CB -0.380 38.192 38.460 0.187 0.000 0.988 183 Y HN -0.045 nan 8.280 nan 0.000 0.518 184 L N -1.598 119.741 121.223 0.193 0.000 2.201 184 L HA -0.119 4.223 4.340 0.003 0.000 0.212 184 L C 2.286 179.177 176.870 0.035 0.000 1.105 184 L CA 1.284 56.188 54.840 0.106 0.000 0.775 184 L CB -0.721 41.370 42.059 0.052 0.000 0.913 184 L HN 0.262 nan 8.230 nan 0.000 0.440 185 G N -1.387 107.419 108.800 0.010 0.000 3.088 185 G HA2 0.171 4.133 3.960 0.003 0.000 0.217 185 G HA3 0.171 4.133 3.960 0.003 0.000 0.217 185 G C 1.620 176.499 174.900 -0.036 0.000 1.159 185 G CA 0.512 45.606 45.100 -0.010 0.000 0.760 185 G HN 0.348 nan 8.290 nan 0.000 0.550 186 A N 1.381 124.160 122.820 -0.068 0.000 1.908 186 A HA 0.177 4.499 4.320 0.003 0.000 0.218 186 A C 2.760 180.281 177.584 -0.105 0.000 1.181 186 A CA 2.206 54.167 52.037 -0.126 0.000 0.627 186 A CB -0.668 18.197 19.000 -0.226 0.000 0.818 186 A HN 0.681 nan 8.150 nan 0.000 0.445 187 A N -0.348 122.418 122.820 -0.089 0.000 1.902 187 A HA 0.173 4.495 4.320 0.003 0.000 0.217 187 A C 2.475 180.029 177.584 -0.051 0.000 1.181 187 A CA 2.096 54.086 52.037 -0.078 0.000 0.623 187 A CB -0.903 18.051 19.000 -0.076 0.000 0.818 187 A HN 1.056 nan 8.150 nan 0.000 0.443 188 A N -1.053 121.747 122.820 -0.034 0.000 1.929 188 A HA 0.220 4.541 4.320 0.003 0.000 0.216 188 A C 1.871 179.450 177.584 -0.008 0.000 1.176 188 A CA 1.363 53.391 52.037 -0.014 0.000 0.628 188 A CB -0.261 18.740 19.000 0.002 0.000 0.816 188 A HN 0.446 nan 8.150 nan 0.000 0.444 189 L N -1.799 119.415 121.223 -0.015 0.000 2.858 189 L HA 0.399 4.741 4.340 0.003 0.000 0.251 189 L C 0.915 177.766 176.870 -0.032 0.000 1.149 189 L CA 0.256 55.093 54.840 -0.005 0.000 0.955 189 L CB 0.275 42.345 42.059 0.019 0.000 1.289 189 L HN 0.552 nan 8.230 nan 0.000 0.542 190 G N 1.141 109.906 108.800 -0.058 0.000 2.705 190 G HA2 -0.227 3.735 3.960 0.003 0.000 0.686 190 G HA3 -0.227 3.735 3.960 0.003 0.000 0.686 190 G C -0.971 173.864 174.900 -0.108 0.000 1.285 190 G CA -0.751 44.302 45.100 -0.078 0.000 0.800 190 G HN 0.027 nan 8.290 nan 0.000 0.611 191 L N 2.547 123.689 121.223 -0.134 0.000 2.506 191 L HA 0.375 4.716 4.340 0.003 0.000 0.247 191 L C 1.403 178.195 176.870 -0.129 0.000 1.141 191 L CA -0.484 54.249 54.840 -0.178 0.000 0.973 191 L CB 0.371 42.270 42.059 -0.268 0.000 1.319 191 L HN 0.847 nan 8.230 nan 0.000 0.455 192 T N 0.374 114.868 114.554 -0.099 0.000 5.611 192 T HA 0.092 4.444 4.350 0.003 0.000 0.362 192 T C 1.063 175.715 174.700 -0.080 0.000 0.956 192 T CA 0.440 62.494 62.100 -0.078 0.000 0.994 192 T CB 0.155 68.985 68.868 -0.064 0.000 1.461 192 T HN 0.618 nan 8.240 nan 0.000 0.375 193 S N 0.908 116.570 115.700 -0.062 0.000 2.519 193 S HA 0.525 4.997 4.470 0.003 0.000 0.320 193 S C 0.275 174.837 174.600 -0.063 0.000 1.179 193 S CA -0.474 57.694 58.200 -0.053 0.000 1.173 193 S CB -1.004 nan 63.200 nan 0.000 1.224 193 S HN 0.820 nan 8.310 nan 0.000 0.542 194 A N 3.368 126.136 122.820 -0.086 0.000 2.488 194 A HA 0.530 4.852 4.320 0.003 0.000 0.249 194 A C 1.007 178.563 177.584 -0.046 0.000 1.083 194 A CA -0.038 51.946 52.037 -0.088 0.000 0.768 194 A CB -0.093 nan 19.000 nan 0.000 1.017 194 A HN 1.085 nan 8.150 nan 0.000 0.496 195 S N 0.923 116.594 115.700 -0.049 0.000 2.542 195 S HA -0.064 4.407 4.470 0.003 0.000 0.287 195 S C 1.035 175.602 174.600 -0.055 0.000 1.315 195 S CA 0.756 58.928 58.200 -0.047 0.000 1.037 195 S CB 0.076 63.229 63.200 -0.078 0.000 0.822 195 S HN 0.713 nan 8.310 nan 0.000 0.513 196 E N 1.359 121.542 120.200 -0.029 0.000 2.452 196 E HA 0.088 4.440 4.350 0.003 0.000 0.197 196 E C 0.122 176.708 176.600 -0.022 0.000 1.022 196 E CA 0.085 56.473 56.400 -0.019 0.000 0.890 196 E CB 0.269 29.973 29.700 0.007 0.000 0.918 196 E HN 0.677 nan 8.360 nan 0.000 0.496 197 E N 1.225 121.403 120.200 -0.036 0.000 2.373 197 E HA 0.154 4.506 4.350 0.003 0.000 0.263 197 E C -0.578 175.947 176.600 -0.126 0.000 1.073 197 E CA 0.289 56.675 56.400 -0.023 0.000 0.894 197 E CB 1.266 31.009 29.700 0.072 0.000 1.008 197 E HN -0.159 nan 8.360 nan 0.000 0.420 198 T N 2.900 117.427 114.554 -0.044 0.000 2.815 198 T HA 0.200 4.551 4.350 0.003 0.000 0.289 198 T C 0.157 174.876 174.700 0.032 0.000 1.000 198 T CA -0.554 61.509 62.100 -0.062 0.000 0.958 198 T CB 0.249 69.149 68.868 0.054 0.000 0.944 198 T HN 0.276 nan 8.240 nan 0.000 0.442 199 F N 1.227 121.097 119.950 -0.133 0.000 2.259 199 F HA 0.054 4.583 4.527 0.003 0.000 0.298 199 F C 1.571 176.953 175.800 -0.697 0.000 1.088 199 F CA 0.495 58.294 58.000 -0.335 0.000 1.358 199 F CB -0.119 38.730 39.000 -0.251 0.000 1.040 199 F HN 0.557 nan 8.300 nan 0.000 0.505 200 H N -0.422 118.669 119.070 0.036 0.000 2.716 200 H HA 0.212 4.769 4.556 0.003 0.000 0.260 200 H C -1.918 173.483 175.328 0.122 0.000 1.280 200 H CA -1.666 54.423 56.048 0.068 0.000 1.506 200 H CB 1.045 30.832 29.762 0.040 0.000 1.514 200 H HN -0.073 nan 8.280 nan 0.000 0.502 201 P HA -0.133 nan 4.420 nan 0.000 0.218 201 P C 0.151 177.476 177.300 0.043 0.000 1.146 201 P CA 1.320 64.472 63.100 0.087 0.000 0.813 201 P CB 0.321 32.048 31.700 0.046 0.000 0.778 202 R N -0.290 120.208 120.500 -0.003 0.000 2.388 202 R HA 0.238 4.580 4.340 0.003 0.000 0.314 202 R C -1.991 174.159 176.300 -0.252 0.000 0.959 202 R CA -1.607 54.414 56.100 -0.133 0.000 0.851 202 R CB 1.462 31.683 30.300 -0.132 0.000 1.168 202 R HN 0.051 nan 8.270 nan 0.000 0.472 203 P HA 0.011 nan 4.420 nan 0.000 0.257 203 P C 0.403 177.593 177.300 -0.183 0.000 1.241 203 P CA 0.436 63.262 63.100 -0.457 0.000 0.816 203 P CB 0.291 31.594 31.700 -0.663 0.000 1.150 204 F N 0.491 120.543 119.950 0.170 0.000 2.502 204 F HA 0.120 4.649 4.527 0.002 0.000 0.298 204 F C 2.525 178.416 175.800 0.151 0.000 1.111 204 F CA 0.851 58.969 58.000 0.198 0.000 1.445 204 F CB -1.202 37.869 39.000 0.118 0.000 1.081 204 F HN -0.030 nan 8.300 nan 0.000 0.558 205 G N -0.492 108.447 108.800 0.232 0.000 2.470 205 G HA2 -0.179 3.783 3.960 0.003 0.000 0.220 205 G HA3 -0.179 3.783 3.960 0.003 0.000 0.220 205 G C 1.525 176.512 174.900 0.145 0.000 1.121 205 G CA 0.356 45.553 45.100 0.163 0.000 0.766 205 G HN 0.211 nan 8.290 nan 0.000 0.553 206 Q N -0.234 119.672 119.800 0.177 0.000 2.482 206 Q HA 0.193 4.534 4.340 0.003 0.000 0.209 206 Q C 2.187 178.271 176.000 0.140 0.000 0.961 206 Q CA 0.235 56.150 55.803 0.188 0.000 0.945 206 Q CB 0.103 28.979 28.738 0.230 0.000 1.012 206 Q HN 0.511 nan 8.270 nan 0.000 0.515 207 L N -0.290 120.943 121.223 0.016 0.000 2.558 207 L HA 0.070 4.411 4.340 0.003 0.000 0.225 207 L C 2.377 179.142 176.870 -0.174 0.000 1.128 207 L CA 0.061 54.729 54.840 -0.286 0.000 0.868 207 L CB -0.198 41.566 42.059 -0.492 0.000 1.006 207 L HN 0.126 nan 8.230 nan 0.000 0.454 208 R N 1.182 121.709 120.500 0.045 0.000 2.096 208 R HA -0.241 4.101 4.340 0.003 0.000 0.240 208 R C 2.278 178.614 176.300 0.060 0.000 1.139 208 R CA 1.766 57.935 56.100 0.115 0.000 0.952 208 R CB -0.199 30.164 30.300 0.105 0.000 0.854 208 R HN 0.347 nan 8.270 nan 0.000 0.436 209 A N 0.868 123.703 122.820 0.025 0.000 1.873 209 A HA -0.245 4.076 4.320 0.003 0.000 0.218 209 A C 2.046 179.625 177.584 -0.008 0.000 1.193 209 A CA 1.658 53.703 52.037 0.014 0.000 0.629 209 A CB -1.036 17.973 19.000 0.015 0.000 0.826 209 A HN 0.575 nan 8.150 nan 0.000 0.447 210 F N -0.251 119.569 119.950 -0.217 0.000 2.091 210 F HA -0.219 4.309 4.527 0.002 0.000 0.299 210 F C 1.989 177.666 175.800 -0.206 0.000 1.103 210 F CA 2.006 59.831 58.000 -0.292 0.000 1.228 210 F CB -0.476 38.219 39.000 -0.508 0.000 0.984 210 F HN 0.238 nan 8.300 nan 0.000 0.477 211 F N 0.359 120.204 119.950 -0.176 0.000 2.293 211 F HA -0.118 4.411 4.527 0.003 0.000 0.300 211 F C 2.217 177.912 175.800 -0.175 0.000 1.086 211 F CA 1.193 59.007 58.000 -0.311 0.000 1.375 211 F CB -0.172 38.685 39.000 -0.239 0.000 1.045 211 F HN 0.102 nan 8.300 nan 0.000 0.516 212 E N -0.940 119.296 120.200 0.061 0.000 2.330 212 E HA -0.050 4.302 4.350 0.003 0.000 0.200 212 E C 1.864 178.467 176.600 0.005 0.000 0.922 212 E CA 0.526 56.956 56.400 0.050 0.000 0.935 212 E CB 0.174 29.911 29.700 0.062 0.000 0.917 212 E HN 0.185 nan 8.360 nan 0.000 0.491 213 E N 0.022 120.205 120.200 -0.029 0.000 2.201 213 E HA 0.386 4.738 4.350 0.003 0.000 0.193 213 E C 0.404 176.965 176.600 -0.066 0.000 0.957 213 E CA 0.514 56.895 56.400 -0.032 0.000 0.858 213 E CB 1.253 30.941 29.700 -0.020 0.000 0.816 213 E HN 0.356 nan 8.360 nan 0.000 0.475 218 D N 0.645 121.015 120.400 -0.050 0.000 2.863 218 D HA 0.807 5.449 4.640 0.003 0.000 0.245 218 D C 0.520 176.377 176.300 -0.738 0.000 1.211 218 D CA 0.259 54.066 54.000 -0.321 0.000 0.888 218 D CB 1.176 41.881 40.800 -0.159 0.000 1.483 218 D HN 1.138 nan 8.370 nan 0.000 0.533 219 A N 0.647 122.789 122.820 -1.131 0.000 2.066 219 A HA 0.018 4.339 4.320 0.003 0.000 0.218 219 A C 2.014 179.206 177.584 -0.654 0.000 1.157 219 A CA 1.886 53.087 52.037 -1.393 0.000 0.670 219 A CB -0.073 18.144 19.000 -1.305 0.000 0.804 219 A HN 0.608 nan 8.150 nan 0.000 0.453 220 Q N 0.394 119.945 119.800 -0.415 0.000 2.297 220 Q HA -0.087 4.255 4.340 0.003 0.000 0.208 220 Q C 1.825 177.713 176.000 -0.187 0.000 0.981 220 Q CA 1.790 57.445 55.803 -0.246 0.000 0.876 220 Q CB -0.709 27.928 28.738 -0.169 0.000 0.921 220 Q HN 0.575 nan 8.270 nan 0.000 0.446 221 A N -0.191 122.520 122.820 -0.182 0.000 2.032 221 A HA -0.126 4.196 4.320 0.003 0.000 0.221 221 A C 1.723 179.246 177.584 -0.103 0.000 1.165 221 A CA 1.505 53.497 52.037 -0.076 0.000 0.645 221 A CB -0.415 18.625 19.000 0.067 0.000 0.807 221 A HN 0.462 nan 8.150 nan 0.000 0.453 222 L N -1.755 119.346 121.223 -0.204 0.000 2.693 222 L HA 0.209 4.551 4.340 0.003 0.000 0.235 222 L C 2.526 179.357 176.870 -0.066 0.000 1.127 222 L CA 0.371 55.096 54.840 -0.191 0.000 0.914 222 L CB -0.054 41.808 42.059 -0.328 0.000 1.193 222 L HN 0.352 nan 8.230 nan 0.000 0.502 223 A N 1.447 124.206 122.820 -0.102 0.000 1.877 223 A HA -0.059 4.263 4.320 0.003 0.000 0.216 223 A C -0.165 177.410 177.584 -0.015 0.000 1.186 223 A CA 1.488 53.480 52.037 -0.074 0.000 0.620 223 A CB -1.477 17.461 19.000 -0.103 0.000 0.822 223 A HN 0.249 nan 8.150 nan 0.000 0.443 224 P HA -0.136 nan 4.420 nan 0.000 0.216 224 P C 1.459 178.783 177.300 0.040 0.000 1.153 224 P CA 1.023 64.128 63.100 0.009 0.000 0.844 224 P CB -0.218 31.486 31.700 0.005 0.000 0.787 225 Y N 0.736 121.008 120.300 -0.048 0.000 2.096 225 Y HA -0.263 4.288 4.550 0.002 0.000 0.278 225 Y C 2.046 177.973 175.900 0.045 0.000 1.192 225 Y CA 1.663 59.751 58.100 -0.019 0.000 1.143 225 Y CB -1.076 37.362 38.460 -0.037 0.000 0.963 225 Y HN -0.197 nan 8.280 nan 0.000 0.505 226 L N -0.372 120.927 121.223 0.126 0.000 2.141 226 L HA -0.208 4.134 4.340 0.003 0.000 0.209 226 L C 2.507 179.373 176.870 -0.007 0.000 1.094 226 L CA 1.607 56.487 54.840 0.067 0.000 0.763 226 L CB -0.508 41.581 42.059 0.051 0.000 0.908 226 L HN 0.285 nan 8.230 nan 0.000 0.437 227 Q N 0.149 119.934 119.800 -0.026 0.000 2.020 227 Q HA -0.157 4.185 4.340 0.003 0.000 0.198 227 Q C 2.381 178.327 176.000 -0.091 0.000 0.974 227 Q CA 2.281 58.060 55.803 -0.041 0.000 0.829 227 Q CB -0.172 28.549 28.738 -0.028 0.000 0.894 227 Q HN 0.458 nan 8.270 nan 0.000 0.433 228 S N -0.720 114.911 115.700 -0.116 0.000 2.371 228 S HA -0.082 4.389 4.470 0.003 0.000 0.224 228 S C 1.723 176.166 174.600 -0.261 0.000 1.029 228 S CA 0.847 58.955 58.200 -0.154 0.000 0.978 228 S CB -0.254 62.870 63.200 -0.125 0.000 0.833 228 S HN 0.358 nan 8.310 nan 0.000 0.466 229 Q N -0.772 118.786 119.800 -0.403 0.000 2.408 229 Q HA 0.300 4.642 4.340 0.003 0.000 0.205 229 Q C 0.663 176.173 176.000 -0.816 0.000 0.919 229 Q CA 0.748 56.149 55.803 -0.670 0.000 0.932 229 Q CB -0.103 28.005 28.738 -1.051 0.000 1.058 229 Q HN 0.768 nan 8.270 nan 0.000 0.517 230 Y N -0.801 119.202 120.300 -0.494 0.000 2.972 230 Y HA 0.183 4.735 4.550 0.003 0.000 0.229 230 Y C 2.422 177.961 175.900 -0.600 0.000 0.980 230 Y CA -0.099 57.640 58.100 -0.602 0.000 1.475 230 Y CB 0.019 38.023 38.460 -0.760 0.000 1.459 230 Y HN -0.125 nan 8.280 nan 0.000 0.460 231 R N 1.006 121.333 120.500 -0.287 0.000 2.080 231 R HA -0.176 4.166 4.340 0.003 0.000 0.236 231 R C 1.770 178.030 176.300 -0.066 0.000 1.137 231 R CA 2.269 58.322 56.100 -0.078 0.000 0.943 231 R CB -0.159 30.163 30.300 0.036 0.000 0.846 231 R HN 0.400 nan 8.270 nan 0.000 0.431 232 E N -0.867 119.273 120.200 -0.101 0.000 2.150 232 E HA -0.194 4.158 4.350 0.003 0.000 0.193 232 E C 1.603 178.118 176.600 -0.142 0.000 0.985 232 E CA 1.089 57.428 56.400 -0.100 0.000 0.814 232 E CB -0.119 29.524 29.700 -0.094 0.000 0.752 232 E HN 0.307 nan 8.360 nan 0.000 0.466 233 F N 0.150 119.870 119.950 -0.383 0.000 2.098 233 F HA -0.119 4.409 4.527 0.002 0.000 0.294 233 F C 1.491 176.985 175.800 -0.510 0.000 1.107 233 F CA 1.204 58.885 58.000 -0.533 0.000 1.234 233 F CB -0.116 38.378 39.000 -0.844 0.000 1.002 233 F HN -0.092 nan 8.300 nan 0.000 0.472 234 F N 0.806 120.556 119.950 -0.333 0.000 2.802 234 F HA -0.005 4.524 4.527 0.003 0.000 0.300 234 F C 2.216 177.898 175.800 -0.197 0.000 1.168 234 F CA 0.595 58.397 58.000 -0.331 0.000 1.433 234 F CB -0.846 37.998 39.000 -0.260 0.000 1.115 234 F HN 0.120 nan 8.300 nan 0.000 0.582 235 Q N 0.061 119.822 119.800 -0.065 0.000 2.297 235 Q HA -0.017 4.324 4.340 0.003 0.000 0.204 235 Q C 0.677 176.614 176.000 -0.104 0.000 0.962 235 Q CA 0.527 56.305 55.803 -0.041 0.000 0.879 235 Q CB 0.056 28.764 28.738 -0.050 0.000 0.947 235 Q HN 0.373 nan 8.270 nan 0.000 0.462 236 L N 1.631 122.715 121.223 -0.231 0.000 2.436 236 L HA 0.085 4.427 4.340 0.003 0.000 0.265 236 L C 0.750 177.497 176.870 -0.205 0.000 1.168 236 L CA -0.622 54.071 54.840 -0.244 0.000 0.815 236 L CB 0.790 42.624 42.059 -0.374 0.000 1.109 236 L HN 0.083 nan 8.230 nan 0.000 0.462 237 S N 1.499 117.113 115.700 -0.144 0.000 2.566 237 S HA 0.054 4.526 4.470 0.003 0.000 0.280 237 S C -1.832 172.681 174.600 -0.146 0.000 1.343 237 S CA -0.965 57.168 58.200 -0.112 0.000 1.036 237 S CB 0.396 63.549 63.200 -0.079 0.000 0.866 237 S HN 0.448 nan 8.310 nan 0.000 0.526 238 P HA -0.139 nan 4.420 nan 0.000 0.216 238 P C 1.436 178.683 177.300 -0.088 0.000 1.150 238 P CA 1.359 64.402 63.100 -0.095 0.000 0.843 238 P CB 0.048 31.721 31.700 -0.044 0.000 0.787 239 K N -0.212 120.146 120.400 -0.069 0.000 2.026 239 K HA -0.129 4.193 4.320 0.003 0.000 0.208 239 K C 2.027 178.586 176.600 -0.068 0.000 1.048 239 K CA 1.576 57.831 56.287 -0.053 0.000 0.929 239 K CB -0.643 31.832 32.500 -0.041 0.000 0.713 239 K HN -0.038 nan 8.250 nan 0.000 0.439 240 A N 1.026 123.789 122.820 -0.096 0.000 1.933 240 A HA -0.212 4.109 4.320 0.003 0.000 0.218 240 A C 2.007 179.508 177.584 -0.139 0.000 1.175 240 A CA 1.509 53.480 52.037 -0.109 0.000 0.628 240 A CB -0.505 18.420 19.000 -0.125 0.000 0.814 240 A HN 0.487 nan 8.150 nan 0.000 0.444 241 Q N -0.487 119.174 119.800 -0.232 0.000 2.084 241 Q HA -0.166 4.176 4.340 0.003 0.000 0.202 241 Q C 1.963 177.968 176.000 0.008 0.000 0.978 241 Q CA 1.443 57.064 55.803 -0.303 0.000 0.844 241 Q CB -0.143 28.240 28.738 -0.591 0.000 0.898 241 Q HN 0.444 nan 8.270 nan 0.000 0.426 242 K N 0.376 120.767 120.400 -0.015 0.000 2.097 242 K HA -0.095 4.227 4.320 0.003 0.000 0.206 242 K C 2.092 178.703 176.600 0.019 0.000 1.049 242 K CA 0.832 57.133 56.287 0.023 0.000 0.933 242 K CB -0.094 32.411 32.500 0.008 0.000 0.717 242 K HN -0.057 nan 8.250 nan 0.000 0.442 243 K N 0.435 120.834 120.400 -0.001 0.000 2.280 243 K HA -0.075 4.247 4.320 0.003 0.000 0.202 243 K C 2.241 178.841 176.600 -0.001 0.000 1.047 243 K CA 1.565 57.848 56.287 -0.005 0.000 0.942 243 K CB -0.878 31.610 32.500 -0.020 0.000 0.739 243 K HN 0.641 nan 8.250 nan 0.000 0.457 244 T N -1.863 112.701 114.554 0.016 0.000 2.995 244 T HA -0.062 4.289 4.350 0.003 0.000 0.269 244 T C 0.939 175.627 174.700 -0.019 0.000 1.091 244 T CA 0.462 62.567 62.100 0.007 0.000 1.128 244 T CB -0.231 68.669 68.868 0.054 0.000 0.891 244 T HN 0.263 nan 8.240 nan 0.000 0.492 245 R N 0.014 120.510 120.500 -0.006 0.000 3.989 245 R HA -0.126 4.216 4.340 0.003 0.000 0.377 245 R C 0.285 176.544 176.300 -0.068 0.000 1.158 245 R CA 0.660 56.749 56.100 -0.019 0.000 1.035 245 R CB -2.379 27.916 30.300 -0.009 0.000 1.557 245 R HN 0.635 nan 8.270 nan 0.000 0.551 246 R N 1.613 122.018 120.500 -0.158 0.000 2.570 246 R HA 0.098 4.439 4.340 0.003 0.000 0.277 246 R C 0.255 176.398 176.300 -0.260 0.000 1.039 246 R CA -0.251 55.647 56.100 -0.337 0.000 1.065 246 R CB 0.309 30.139 30.300 -0.783 0.000 0.964 246 R HN 0.086 nan 8.270 nan 0.000 0.428 247 L N 4.110 125.237 121.223 -0.160 0.000 2.490 247 L HA 0.086 4.428 4.340 0.003 0.000 0.274 247 L C -0.146 176.691 176.870 -0.054 0.000 1.201 247 L CA 0.972 55.813 54.840 0.001 0.000 0.869 247 L CB 0.976 43.113 42.059 0.130 0.000 1.123 247 L HN 0.875 nan 8.230 nan 0.000 0.484 248 T N 0.962 115.531 114.554 0.025 0.000 2.907 248 T HA 0.821 5.172 4.350 0.003 0.000 0.290 248 T C -0.126 174.696 174.700 0.203 0.000 1.066 248 T CA -0.268 61.797 62.100 -0.059 0.000 1.012 248 T CB 1.760 70.599 68.868 -0.048 0.000 1.184 248 T HN 0.829 nan 8.240 nan 0.000 0.522 249 G N 1.554 110.471 108.800 0.195 0.000 3.948 249 G HA2 0.489 4.451 3.960 0.003 0.000 0.300 249 G HA3 0.489 4.451 3.960 0.003 0.000 0.300 249 G C -1.943 173.055 174.900 0.164 0.000 1.318 249 G CA -1.240 44.042 45.100 0.303 0.000 0.768 249 G HN 0.539 nan 8.290 nan 0.000 0.504 250 P HA -0.119 nan 4.420 nan 0.000 0.225 250 P C 0.488 177.677 177.300 -0.186 0.000 1.148 250 P CA 0.816 63.864 63.100 -0.086 0.000 0.779 250 P CB 0.215 31.797 31.700 -0.198 0.000 0.780 251 Y N -0.794 119.543 120.300 0.063 0.000 2.510 251 Y HA 0.349 4.901 4.550 0.003 0.000 0.273 251 Y C 2.343 178.262 175.900 0.032 0.000 1.119 251 Y CA 0.777 58.926 58.100 0.082 0.000 1.286 251 Y CB -0.072 38.507 38.460 0.198 0.000 1.061 251 Y HN 0.004 nan 8.280 nan 0.000 0.542 252 A N -3.000 119.854 122.820 0.057 0.000 2.295 252 A HA 0.114 4.435 4.320 0.003 0.000 0.193 252 A C 1.118 178.889 177.584 0.311 0.000 1.512 252 A CA 0.044 52.144 52.037 0.104 0.000 1.103 252 A CB -0.433 18.428 19.000 -0.232 0.000 1.331 252 A HN 0.441 nan 8.150 nan 0.000 0.501 253 W N 0.282 121.655 121.300 0.121 0.000 3.772 253 W HA 0.395 5.057 4.660 0.002 0.000 0.224 253 W C 1.241 177.950 176.519 0.317 0.000 1.009 253 W CA 1.677 59.163 57.345 0.235 0.000 1.889 253 W CB -0.221 29.364 29.460 0.207 0.000 0.909 253 W HN 0.839 nan 8.180 nan 0.000 0.794 254 G N 2.161 111.038 108.800 0.129 0.000 2.611 254 G HA2 -0.461 3.501 3.960 0.003 0.000 0.301 254 G HA3 -0.461 3.501 3.960 0.003 0.000 0.301 254 G C 0.923 175.699 174.900 -0.206 0.000 1.233 254 G CA 0.711 45.804 45.100 -0.011 0.000 0.993 254 G HN 0.661 nan 8.290 nan 0.000 0.553 255 W N 1.283 122.194 121.300 -0.649 0.000 2.595 255 W HA 0.183 4.844 4.660 0.002 0.000 0.257 255 W C 0.243 176.438 176.519 -0.541 0.000 1.267 255 W CA 0.612 57.312 57.345 -1.075 0.000 1.300 255 W CB -0.067 28.522 29.460 -1.453 0.000 1.120 255 W HN 0.378 nan 8.180 nan 0.000 0.618 256 W N 1.543 123.025 121.300 0.304 0.000 2.331 256 W HA 0.506 5.167 4.660 0.002 0.000 0.306 256 W C 0.537 177.282 176.519 0.377 0.000 1.162 256 W CA -0.760 56.776 57.345 0.318 0.000 1.232 256 W CB 0.462 30.100 29.460 0.297 0.000 1.235 256 W HN -0.194 nan 8.180 nan 0.000 0.479 260 V N 2.457 122.480 119.914 0.181 0.000 2.343 260 V HA -0.157 3.964 4.120 0.003 0.000 0.247 260 V C 2.488 178.761 176.094 0.297 0.000 1.051 260 V CA 2.468 64.875 62.300 0.178 0.000 1.036 260 V CB -0.727 31.240 31.823 0.241 0.000 0.654 260 V HN 0.301 nan 8.190 nan 0.000 0.451 261 S N 0.264 116.074 115.700 0.183 0.000 2.368 261 S HA -0.109 4.363 4.470 0.003 0.000 0.224 261 S C 2.232 176.847 174.600 0.025 0.000 1.029 261 S CA 1.346 59.517 58.200 -0.048 0.000 0.988 261 S CB -0.470 62.552 63.200 -0.296 0.000 0.838 261 S HN 0.643 nan 8.310 nan 0.000 0.462 262 A N 1.410 124.255 122.820 0.042 0.000 1.930 262 A HA 0.031 4.352 4.320 0.003 0.000 0.217 262 A C 2.086 179.709 177.584 0.065 0.000 1.175 262 A CA 1.049 53.106 52.037 0.035 0.000 0.627 262 A CB -0.715 18.308 19.000 0.039 0.000 0.815 262 A HN 0.444 nan 8.150 nan 0.000 0.443 263 L N -0.562 120.729 121.223 0.113 0.000 2.131 263 L HA -0.125 4.216 4.340 0.003 0.000 0.210 263 L C 2.803 179.628 176.870 -0.076 0.000 1.092 263 L CA 0.884 55.818 54.840 0.156 0.000 0.759 263 L CB -0.804 41.332 42.059 0.129 0.000 0.903 263 L HN 0.489 nan 8.230 nan 0.000 0.435 264 G N -0.081 108.684 108.800 -0.059 0.000 2.491 264 G HA2 -0.250 3.712 3.960 0.003 0.000 0.218 264 G HA3 -0.250 3.712 3.960 0.003 0.000 0.218 264 G C 1.563 176.317 174.900 -0.244 0.000 1.180 264 G CA 1.198 46.151 45.100 -0.244 0.000 0.774 264 G HN 0.216 nan 8.290 nan 0.000 0.562 265 V N 0.832 120.697 119.914 -0.083 0.000 2.358 265 V HA -0.103 4.019 4.120 0.003 0.000 0.246 265 V C 2.917 178.949 176.094 -0.103 0.000 1.047 265 V CA 1.521 63.778 62.300 -0.072 0.000 1.035 265 V CB -0.418 31.379 31.823 -0.043 0.000 0.658 265 V HN 0.339 nan 8.190 nan 0.000 0.452 266 L N -1.725 119.451 121.223 -0.079 0.000 2.056 266 L HA -0.151 4.191 4.340 0.003 0.000 0.207 266 L C 2.439 179.172 176.870 -0.227 0.000 1.078 266 L CA 1.768 56.545 54.840 -0.104 0.000 0.749 266 L CB -0.535 41.518 42.059 -0.011 0.000 0.901 266 L HN 0.288 nan 8.230 nan 0.000 0.433 267 Y N -0.269 119.799 120.300 -0.385 0.000 2.448 267 Y HA 0.119 4.670 4.550 0.002 0.000 0.289 267 Y C 1.982 177.587 175.900 -0.492 0.000 1.114 267 Y CA 0.707 58.500 58.100 -0.511 0.000 1.235 267 Y CB -0.110 37.799 38.460 -0.917 0.000 1.045 267 Y HN 0.259 nan 8.280 nan 0.000 0.554 268 G N -0.336 108.263 108.800 -0.334 0.000 2.148 268 G HA2 -0.267 3.695 3.960 0.003 0.000 0.254 268 G HA3 -0.267 3.695 3.960 0.003 0.000 0.254 268 G C 0.336 175.258 174.900 0.037 0.000 0.981 268 G CA 0.245 45.271 45.100 -0.124 0.000 0.670 268 G HN 0.487 nan 8.290 nan 0.000 0.528 269 W N -0.182 121.218 121.300 0.166 0.000 2.030 269 W HA 0.597 5.258 4.660 0.002 0.000 0.360 269 W C 0.194 176.764 176.519 0.085 0.000 1.370 269 W CA -0.714 56.703 57.345 0.119 0.000 1.433 269 W CB 0.320 29.852 29.460 0.119 0.000 1.204 269 W HN 0.100 nan 8.180 nan 0.000 0.649 270 D N 1.811 122.461 120.400 0.417 0.000 2.342 270 D HA -0.064 4.578 4.640 0.003 0.000 0.260 270 D C 0.529 176.937 176.300 0.180 0.000 1.278 270 D CA 0.048 54.188 54.000 0.234 0.000 0.910 270 D CB 0.296 41.169 40.800 0.121 0.000 1.079 270 D HN 0.342 nan 8.370 nan 0.000 0.496 271 D N 1.936 122.472 120.400 0.226 0.000 2.325 271 D HA 0.076 4.718 4.640 0.003 0.000 0.225 271 D C 1.744 178.003 176.300 -0.068 0.000 1.096 271 D CA -0.121 53.941 54.000 0.104 0.000 0.844 271 D CB -0.261 40.733 40.800 0.322 0.000 0.925 271 D HN 0.443 nan 8.370 nan 0.000 0.513 272 G N 1.429 110.215 108.800 -0.024 0.000 2.574 272 G HA2 -0.355 3.607 3.960 0.003 0.000 0.220 272 G HA3 -0.355 3.607 3.960 0.003 0.000 0.220 272 G C 1.653 176.496 174.900 -0.096 0.000 1.173 272 G CA 2.359 47.436 45.100 -0.039 0.000 0.772 272 G HN 0.459 nan 8.290 nan 0.000 0.585 273 V N -0.880 118.954 119.914 -0.133 0.000 2.828 273 V HA 0.005 4.127 4.120 0.003 0.000 0.260 273 V C 2.540 178.518 176.094 -0.194 0.000 1.101 273 V CA 1.715 63.928 62.300 -0.144 0.000 1.123 273 V CB -0.469 31.264 31.823 -0.151 0.000 0.704 273 V HN 0.377 nan 8.190 nan 0.000 0.493 274 L N -0.651 120.382 121.223 -0.316 0.000 2.307 274 L HA 0.168 4.509 4.340 0.003 0.000 0.211 274 L C 2.850 179.444 176.870 -0.461 0.000 1.099 274 L CA 0.623 55.155 54.840 -0.513 0.000 0.816 274 L CB -0.454 41.042 42.059 -0.938 0.000 0.952 274 L HN 0.192 nan 8.230 nan 0.000 0.455 275 R N 0.619 120.961 120.500 -0.263 0.000 2.280 275 R HA 0.027 4.369 4.340 0.003 0.000 0.207 275 R C 2.175 178.508 176.300 0.056 0.000 1.043 275 R CA 0.821 56.934 56.100 0.023 0.000 1.006 275 R CB -0.262 30.093 30.300 0.092 0.000 0.885 275 R HN 0.260 nan 8.270 nan 0.000 0.467 276 A N 1.118 123.936 122.820 -0.002 0.000 2.125 276 A HA -0.072 4.249 4.320 0.003 0.000 0.219 276 A C 1.287 178.909 177.584 0.063 0.000 1.156 276 A CA 0.681 52.732 52.037 0.024 0.000 0.671 276 A CB -0.038 18.958 19.000 -0.007 0.000 0.794 276 A HN 0.187 nan 8.150 nan 0.000 0.459 277 S N -0.095 115.657 115.700 0.086 0.000 2.513 277 S HA 0.410 4.882 4.470 0.003 0.000 0.276 277 S C -1.615 173.111 174.600 0.210 0.000 1.254 277 S CA -1.461 56.834 58.200 0.157 0.000 1.053 277 S CB 0.930 64.231 63.200 0.168 0.000 0.958 277 S HN 0.175 nan 8.310 nan 0.000 0.491 278 P HA 0.007 nan 4.420 nan 0.000 0.234 278 P C 0.363 177.741 177.300 0.129 0.000 1.167 278 P CA 0.894 64.077 63.100 0.139 0.000 0.763 278 P CB -0.082 31.670 31.700 0.087 0.000 0.835 279 H N -3.342 115.822 119.070 0.158 0.000 2.586 279 H HA 0.126 4.683 4.556 0.003 0.000 0.273 279 H C -0.021 175.505 175.328 0.329 0.000 0.997 279 H CA -0.294 55.764 56.048 0.017 0.000 1.177 279 H CB 0.123 29.641 29.762 -0.407 0.000 1.471 279 H HN 0.159 nan 8.280 nan 0.000 0.538 280 Y N 1.399 121.881 120.300 0.303 0.000 2.308 280 Y HA 0.215 4.766 4.550 0.002 0.000 0.329 280 Y C 0.156 176.196 175.900 0.233 0.000 1.111 280 Y CA -0.667 57.569 58.100 0.226 0.000 1.179 280 Y CB 0.729 39.274 38.460 0.142 0.000 1.201 280 Y HN -0.022 nan 8.280 nan 0.000 0.483 281 L N 6.741 127.697 121.223 -0.444 0.000 2.865 281 L HA 0.244 4.586 4.340 0.003 0.000 0.233 281 L C 1.545 178.164 176.870 -0.418 0.000 1.320 281 L CA 0.055 54.672 54.840 -0.371 0.000 1.225 281 L CB -0.147 41.698 42.059 -0.356 0.000 1.542 281 L HN 1.068 nan 8.230 nan 0.000 0.432 282 G N 0.343 109.018 108.800 -0.208 0.000 2.442 282 G HA2 -0.289 3.672 3.960 0.003 0.000 0.219 282 G HA3 -0.289 3.672 3.960 0.003 0.000 0.219 282 G C 1.268 176.179 174.900 0.020 0.000 1.141 282 G CA 0.986 46.112 45.100 0.044 0.000 0.763 282 G HN 0.703 nan 8.290 nan 0.000 0.554 283 D N 0.607 120.995 120.400 -0.020 0.000 2.178 283 D HA -0.090 4.551 4.640 0.003 0.000 0.202 283 D C 2.372 178.666 176.300 -0.010 0.000 0.974 283 D CA 0.521 54.513 54.000 -0.014 0.000 0.841 283 D CB -0.362 40.410 40.800 -0.046 0.000 0.953 283 D HN 0.412 nan 8.370 nan 0.000 0.478 284 L N 0.619 121.800 121.223 -0.070 0.000 2.179 284 L HA -0.075 4.267 4.340 0.003 0.000 0.208 284 L C 2.849 179.734 176.870 0.026 0.000 1.096 284 L CA 0.272 55.098 54.840 -0.023 0.000 0.779 284 L CB -0.225 41.763 42.059 -0.118 0.000 0.922 284 L HN -0.070 nan 8.230 nan 0.000 0.443 285 V N 0.133 120.027 119.914 -0.034 0.000 2.287 285 V HA -0.316 3.806 4.120 0.003 0.000 0.248 285 V C 2.159 178.278 176.094 0.042 0.000 1.053 285 V CA 2.033 64.335 62.300 0.004 0.000 1.027 285 V CB -0.516 31.330 31.823 0.038 0.000 0.646 285 V HN 0.428 nan 8.190 nan 0.000 0.447 286 D N -1.087 119.351 120.400 0.062 0.000 2.104 286 D HA -0.219 4.423 4.640 0.003 0.000 0.194 286 D C 1.925 178.263 176.300 0.064 0.000 0.994 286 D CA 1.788 55.827 54.000 0.065 0.000 0.830 286 D CB -0.409 40.434 40.800 0.072 0.000 0.959 286 D HN 0.599 nan 8.370 nan 0.000 0.452 287 Y N 1.504 121.787 120.300 -0.028 0.000 2.128 287 Y HA -0.207 4.344 4.550 0.002 0.000 0.284 287 Y C 2.253 178.134 175.900 -0.031 0.000 1.154 287 Y CA 1.996 60.077 58.100 -0.031 0.000 1.149 287 Y CB -0.480 37.952 38.460 -0.047 0.000 0.976 287 Y HN -0.046 nan 8.280 nan 0.000 0.505 288 A N 0.553 123.305 122.820 -0.113 0.000 1.930 288 A HA -0.149 4.173 4.320 0.003 0.000 0.217 288 A C 2.318 179.796 177.584 -0.178 0.000 1.175 288 A CA 1.627 53.541 52.037 -0.204 0.000 0.627 288 A CB -0.623 18.338 19.000 -0.063 0.000 0.815 288 A HN 0.547 nan 8.150 nan 0.000 0.443 289 R N -0.531 119.910 120.500 -0.099 0.000 2.070 289 R HA -0.109 4.233 4.340 0.003 0.000 0.233 289 R C 2.562 178.807 176.300 -0.091 0.000 1.137 289 R CA 1.338 57.395 56.100 -0.071 0.000 0.945 289 R CB -0.511 29.776 30.300 -0.022 0.000 0.845 289 R HN 0.509 nan 8.270 nan 0.000 0.430 290 A N 1.061 123.821 122.820 -0.101 0.000 1.865 290 A HA -0.216 4.106 4.320 0.003 0.000 0.217 290 A C 2.156 179.652 177.584 -0.146 0.000 1.191 290 A CA 1.553 53.531 52.037 -0.097 0.000 0.623 290 A CB -0.548 18.411 19.000 -0.068 0.000 0.826 290 A HN 0.242 nan 8.150 nan 0.000 0.444 291 R N -0.824 119.513 120.500 -0.272 0.000 2.096 291 R HA -0.112 4.230 4.340 0.003 0.000 0.235 291 R C 2.267 178.463 176.300 -0.174 0.000 1.127 291 R CA 1.403 57.334 56.100 -0.281 0.000 0.968 291 R CB -0.594 29.387 30.300 -0.532 0.000 0.861 291 R HN 0.511 nan 8.270 nan 0.000 0.440 292 G N -0.178 108.525 108.800 -0.160 0.000 2.402 292 G HA2 -0.149 3.813 3.960 0.003 0.000 0.216 292 G HA3 -0.149 3.813 3.960 0.003 0.000 0.216 292 G C -0.369 174.486 174.900 -0.074 0.000 1.162 292 G CA 1.031 46.070 45.100 -0.102 0.000 0.777 292 G HN 0.478 nan 8.290 nan 0.000 0.539 293 D N 0.000 120.357 120.400 -0.072 0.000 6.856 293 D HA 0.000 4.642 4.640 0.003 0.000 0.175 293 D CA 0.000 53.970 54.000 -0.050 0.000 0.868 293 D CB 0.000 40.777 40.800 -0.039 0.000 0.688 293 D HN 0.000 nan 8.370 nan 0.000 0.683