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 1b47_1_C DATA FIRST_RESID 47 DATA SEQUENCE PPGTVDKKMV EKCWKLMDKV VRLCQNPKLA LKNSPPYILD LLPDTYQHLR DATA SEQUENCE TILSRYEGKM ETLGENEYFR VFMENLMKKT KQTISLFKEG KERMYEENSQ DATA SEQUENCE PRRNLTKLSL IFSHMLAELK GIFPSGLFQG DTFRITKADA AEFWRKAFGE DATA SEQUENCE KTIVPWKSFR QALHEVHPIS SGLEAMALKS TIDLTCNDYI SVFEFDIFTR DATA SEQUENCE LFQPWSSLLR NWNSLAVTHP GYMAFLTYDE VKARLQKFIH KPGSYIFRLS DATA SEQUENCE CTRLGQWAIG YVTADGNILQ TIPHNKPLFQ ALIDGFREGF YLFPDGRNQN DATA SEQUENCE PDLT 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 47 P HA 0.000 nan 4.420 nan 0.000 0.216 47 P C 0.000 177.315 177.300 0.025 0.000 1.155 47 P CA 0.000 63.132 63.100 0.053 0.000 0.800 47 P CB 0.000 31.721 31.700 0.035 0.000 0.726 48 P HA 0.464 nan 4.420 nan 0.000 0.266 48 P C 0.809 178.088 177.300 -0.035 0.000 1.193 48 P CA 0.715 63.799 63.100 -0.027 0.000 0.770 48 P CB 0.808 32.467 31.700 -0.069 0.000 0.836 49 G N 0.652 109.424 108.800 -0.046 0.000 2.562 49 G HA2 0.357 4.317 3.960 -0.000 0.000 0.275 49 G HA3 0.357 4.317 3.960 -0.000 0.000 0.275 49 G C -0.356 174.515 174.900 -0.048 0.000 1.196 49 G CA -0.517 44.559 45.100 -0.040 0.000 0.908 49 G HN 0.538 nan 8.290 nan 0.000 0.524 50 T N -0.029 114.507 114.554 -0.031 0.000 2.946 50 T HA 0.146 4.496 4.350 -0.000 0.000 0.312 50 T C 0.584 175.264 174.700 -0.033 0.000 1.066 50 T CA -0.002 62.086 62.100 -0.019 0.000 1.138 50 T CB 0.869 69.731 68.868 -0.010 0.000 1.014 50 T HN 0.266 nan 8.240 nan 0.000 0.544 51 V N 5.230 125.138 119.914 -0.010 0.000 2.408 51 V HA 0.282 4.402 4.120 -0.000 0.000 0.267 51 V C 0.228 176.323 176.094 0.002 0.000 1.047 51 V CA -0.685 61.600 62.300 -0.025 0.000 0.937 51 V CB 0.638 32.470 31.823 0.016 0.000 0.999 51 V HN 0.968 nan 8.190 nan 0.000 0.472 52 D N 3.712 124.090 120.400 -0.038 0.000 2.467 52 D HA 0.346 4.985 4.640 -0.000 0.000 0.245 52 D C 0.408 176.667 176.300 -0.069 0.000 1.038 52 D CA -1.089 52.892 54.000 -0.032 0.000 1.038 52 D CB 1.312 42.096 40.800 -0.026 0.000 1.278 52 D HN 0.167 nan 8.370 nan 0.000 0.564 53 K N -0.707 119.658 120.400 -0.058 0.000 2.504 53 K HA -0.059 4.261 4.320 -0.000 0.000 0.195 53 K C 1.472 177.998 176.600 -0.123 0.000 1.036 53 K CA 0.436 56.667 56.287 -0.094 0.000 0.984 53 K CB 0.150 32.630 32.500 -0.034 0.000 0.788 53 K HN 0.407 nan 8.250 nan 0.000 0.488 54 K N 0.875 121.219 120.400 -0.094 0.000 2.284 54 K HA 0.038 4.358 4.320 -0.000 0.000 0.198 54 K C 1.930 178.460 176.600 -0.118 0.000 1.048 54 K CA 0.291 56.524 56.287 -0.090 0.000 0.987 54 K CB 0.131 32.600 32.500 -0.052 0.000 0.800 54 K HN 0.026 nan 8.250 nan 0.000 0.486 55 M N 1.624 121.146 119.600 -0.131 0.000 2.159 55 M HA -0.135 4.345 4.480 -0.000 0.000 0.263 55 M C 2.008 178.154 176.300 -0.256 0.000 1.063 55 M CA 1.563 56.765 55.300 -0.164 0.000 1.110 55 M CB 0.006 32.514 32.600 -0.153 0.000 1.374 55 M HN 0.130 nan 8.290 nan 0.000 0.411 56 V N -0.335 119.374 119.914 -0.341 0.000 2.453 56 V HA -0.156 3.964 4.120 -0.000 0.000 0.247 56 V C 1.844 177.430 176.094 -0.848 0.000 1.048 56 V CA 1.839 63.753 62.300 -0.644 0.000 1.049 56 V CB -0.624 30.776 31.823 -0.705 0.000 0.672 56 V HN 0.426 nan 8.190 nan 0.000 0.457 57 E N 0.983 120.902 120.200 -0.468 0.000 2.077 57 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 57 E C 2.121 178.665 176.600 -0.093 0.000 0.989 57 E CA 1.824 58.117 56.400 -0.178 0.000 0.800 57 E CB -0.569 29.115 29.700 -0.028 0.000 0.746 57 E HN 0.759 nan 8.360 nan 0.000 0.452 58 K N 0.455 120.779 120.400 -0.126 0.000 2.063 58 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 58 K C 2.127 178.683 176.600 -0.075 0.000 1.048 58 K CA 1.574 57.814 56.287 -0.080 0.000 0.928 58 K CB -0.165 32.287 32.500 -0.080 0.000 0.713 58 K HN 0.147 nan 8.250 nan 0.000 0.442 59 C N 0.106 119.312 119.300 -0.157 0.000 2.429 59 C HA -0.104 4.356 4.460 -0.000 0.000 0.277 59 C C 2.407 177.445 174.990 0.080 0.000 1.262 59 C CA 0.255 59.221 59.018 -0.086 0.000 1.733 59 C CB -1.195 26.449 27.740 -0.160 0.000 2.010 59 C HN 0.657 nan 8.230 nan 0.000 0.483 60 W N 1.231 122.547 121.300 0.027 0.000 2.342 60 W HA -0.110 4.550 4.660 -0.000 0.000 0.297 60 W C 2.501 178.989 176.519 -0.051 0.000 1.213 60 W CA 1.187 58.533 57.345 0.002 0.000 1.251 60 W CB -1.236 28.247 29.460 0.039 0.000 1.136 60 W HN 0.401 nan 8.180 nan 0.000 0.526 61 K N -0.385 120.118 120.400 0.171 0.000 2.211 61 K HA -0.157 4.163 4.320 -0.000 0.000 0.203 61 K C 1.899 178.517 176.600 0.030 0.000 1.050 61 K CA 0.810 57.138 56.287 0.068 0.000 0.945 61 K CB -0.164 32.363 32.500 0.045 0.000 0.732 61 K HN -0.073 nan 8.250 nan 0.000 0.451 62 L N 0.611 121.854 121.223 0.034 0.000 2.068 62 L HA -0.016 4.324 4.340 -0.000 0.000 0.204 62 L C 2.151 179.022 176.870 0.003 0.000 1.076 62 L CA 1.521 56.370 54.840 0.014 0.000 0.753 62 L CB -0.829 41.242 42.059 0.019 0.000 0.910 62 L HN 0.263 nan 8.230 nan 0.000 0.439 63 M N -0.825 118.793 119.600 0.029 0.000 2.082 63 M HA -0.267 4.213 4.480 -0.000 0.000 0.258 63 M C 1.939 178.192 176.300 -0.078 0.000 1.069 63 M CA 1.736 57.026 55.300 -0.016 0.000 1.102 63 M CB -0.533 32.104 32.600 0.062 0.000 1.336 63 M HN 0.262 nan 8.290 nan 0.000 0.404 64 D N 0.231 120.592 120.400 -0.064 0.000 2.126 64 D HA -0.230 4.410 4.640 -0.000 0.000 0.190 64 D C 1.947 178.181 176.300 -0.110 0.000 1.001 64 D CA 1.446 55.382 54.000 -0.105 0.000 0.841 64 D CB -0.239 40.513 40.800 -0.080 0.000 0.949 64 D HN 0.344 nan 8.370 nan 0.000 0.446 65 K N 0.848 121.197 120.400 -0.085 0.000 2.063 65 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 65 K C 2.241 178.747 176.600 -0.156 0.000 1.048 65 K CA 0.769 56.994 56.287 -0.104 0.000 0.928 65 K CB -0.183 32.275 32.500 -0.070 0.000 0.713 65 K HN -0.020 nan 8.250 nan 0.000 0.442 66 V N 0.892 120.721 119.914 -0.141 0.000 2.287 66 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 66 V C 2.423 178.377 176.094 -0.233 0.000 1.053 66 V CA 1.654 63.845 62.300 -0.181 0.000 1.027 66 V CB -0.317 31.415 31.823 -0.151 0.000 0.646 66 V HN 0.134 nan 8.190 nan 0.000 0.447 67 V N 0.091 119.883 119.914 -0.205 0.000 2.287 67 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 67 V C 2.621 178.601 176.094 -0.190 0.000 1.053 67 V CA 2.257 64.437 62.300 -0.200 0.000 1.027 67 V CB -0.801 30.912 31.823 -0.183 0.000 0.646 67 V HN 0.522 nan 8.190 nan 0.000 0.447 68 R N -0.263 120.129 120.500 -0.180 0.000 2.091 68 R HA -0.144 4.196 4.340 -0.000 0.000 0.238 68 R C 2.291 178.457 176.300 -0.223 0.000 1.136 68 R CA 1.500 57.500 56.100 -0.167 0.000 0.959 68 R CB -0.646 29.572 30.300 -0.137 0.000 0.856 68 R HN 0.416 nan 8.270 nan 0.000 0.437 69 L N 0.067 121.076 121.223 -0.358 0.000 2.012 69 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 69 L C 2.542 179.107 176.870 -0.509 0.000 1.073 69 L CA 1.208 55.667 54.840 -0.634 0.000 0.748 69 L CB -0.483 40.789 42.059 -1.312 0.000 0.891 69 L HN 0.289 nan 8.230 nan 0.000 0.431 70 C N -0.840 118.244 119.300 -0.360 0.000 2.500 70 C HA -0.054 4.406 4.460 -0.000 0.000 0.273 70 C C 2.558 177.524 174.990 -0.040 0.000 1.428 70 C CA 0.088 59.057 59.018 -0.081 0.000 1.766 70 C CB -0.780 26.921 27.740 -0.065 0.000 1.817 70 C HN 0.500 nan 8.230 nan 0.000 0.543 71 Q N 0.806 120.553 119.800 -0.088 0.000 2.488 71 Q HA -0.014 4.326 4.340 -0.000 0.000 0.211 71 Q C 0.714 176.698 176.000 -0.028 0.000 0.967 71 Q CA 0.145 55.917 55.803 -0.050 0.000 0.926 71 Q CB -0.148 28.548 28.738 -0.070 0.000 0.992 71 Q HN 0.576 nan 8.270 nan 0.000 0.506 72 N N 1.223 119.911 118.700 -0.020 0.000 2.454 72 N HA -0.025 4.715 4.740 -0.000 0.000 0.260 72 N C -1.930 173.557 175.510 -0.038 0.000 1.218 72 N CA -1.322 51.714 53.050 -0.024 0.000 0.904 72 N CB 1.080 39.580 38.487 0.021 0.000 1.065 72 N HN -0.120 nan 8.380 nan 0.000 0.462 73 P HA -0.083 nan 4.420 nan 0.000 0.220 73 P C 0.646 177.868 177.300 -0.130 0.000 1.148 73 P CA 1.458 64.513 63.100 -0.075 0.000 0.803 73 P CB 0.333 31.991 31.700 -0.071 0.000 0.782 74 K N -0.809 119.427 120.400 -0.273 0.000 2.217 74 K HA -0.002 4.318 4.320 -0.000 0.000 0.202 74 K C 2.117 178.543 176.600 -0.289 0.000 1.051 74 K CA 0.601 56.619 56.287 -0.448 0.000 0.952 74 K CB -0.529 31.350 32.500 -1.035 0.000 0.736 74 K HN 0.174 nan 8.250 nan 0.000 0.453 75 L N 0.822 121.966 121.223 -0.131 0.000 1.971 75 L HA -0.223 4.117 4.340 -0.000 0.000 0.215 75 L C 0.965 177.882 176.870 0.078 0.000 1.072 75 L CA 1.449 56.360 54.840 0.118 0.000 0.758 75 L CB -0.527 41.645 42.059 0.188 0.000 0.889 75 L HN 0.369 nan 8.230 nan 0.000 0.433 76 A N -0.450 122.395 122.820 0.041 0.000 2.876 76 A HA -0.182 4.138 4.320 -0.000 0.000 0.287 76 A C -0.042 177.583 177.584 0.068 0.000 1.455 76 A CA -0.007 52.053 52.037 0.038 0.000 0.744 76 A CB -2.220 16.793 19.000 0.020 0.000 1.041 76 A HN 0.214 nan 8.150 nan 0.000 0.500 77 L N 0.489 121.776 121.223 0.106 0.000 2.500 77 L HA 0.505 4.845 4.340 -0.000 0.000 0.272 77 L C 1.050 177.985 176.870 0.109 0.000 1.149 77 L CA 1.661 56.593 54.840 0.154 0.000 0.897 77 L CB -0.156 42.048 42.059 0.241 0.000 1.178 77 L HN 0.832 nan 8.230 nan 0.000 0.473 78 K N 2.386 122.813 120.400 0.045 0.000 2.380 78 K HA 0.346 4.666 4.320 -0.000 0.000 0.267 78 K C 0.919 177.345 176.600 -0.291 0.000 0.990 78 K CA 0.417 56.662 56.287 -0.069 0.000 0.946 78 K CB -0.786 31.693 32.500 -0.036 0.000 0.937 78 K HN 0.847 nan 8.250 nan 0.000 0.491 79 N N 0.609 119.004 118.700 -0.508 0.000 2.383 79 N HA 0.138 4.878 4.740 -0.000 0.000 0.192 79 N C 0.846 175.972 175.510 -0.639 0.000 1.141 79 N CA 0.614 53.005 53.050 -1.097 0.000 0.851 79 N CB -0.149 37.917 38.487 -0.701 0.000 0.976 79 N HN 0.970 nan 8.380 nan 0.000 0.465 80 S N 0.385 115.922 115.700 -0.271 0.000 2.610 80 S HA 0.577 5.047 4.470 -0.000 0.000 0.273 80 S C -2.928 171.686 174.600 0.024 0.000 1.274 80 S CA -1.427 56.724 58.200 -0.083 0.000 1.023 80 S CB 1.538 64.725 63.200 -0.021 0.000 0.962 80 S HN 0.264 nan 8.310 nan 0.000 0.523 81 P HA 0.306 nan 4.420 nan 0.000 0.271 81 P C -2.575 174.777 177.300 0.087 0.000 1.218 81 P CA -1.384 61.776 63.100 0.100 0.000 0.780 81 P CB -0.597 31.158 31.700 0.092 0.000 0.901 82 P HA 0.128 nan 4.420 nan 0.000 0.276 82 P C -1.318 176.087 177.300 0.174 0.000 1.230 82 P CA -0.031 63.119 63.100 0.083 0.000 0.776 82 P CB 0.343 32.044 31.700 0.001 0.000 0.888 83 Y N 3.283 123.594 120.300 0.017 0.000 2.345 83 Y HA 0.281 4.831 4.550 -0.000 0.000 0.331 83 Y C 1.110 177.011 175.900 0.001 0.000 0.959 83 Y CA -1.013 57.096 58.100 0.015 0.000 1.204 83 Y CB 0.818 39.288 38.460 0.015 0.000 1.135 83 Y HN 0.359 nan 8.280 nan 0.000 0.477 84 I N 4.531 124.975 120.570 -0.210 0.000 2.493 84 I HA -0.240 3.930 4.170 -0.000 0.000 0.254 84 I C 1.294 177.140 176.117 -0.451 0.000 1.160 84 I CA 1.289 62.425 61.300 -0.274 0.000 1.445 84 I CB 0.295 38.187 38.000 -0.180 0.000 1.086 84 I HN 0.712 nan 8.210 nan 0.000 0.433 85 L N 0.045 120.771 121.223 -0.827 0.000 2.465 85 L HA -0.140 4.200 4.340 -0.000 0.000 0.224 85 L C 1.567 178.154 176.870 -0.472 0.000 1.145 85 L CA 0.555 54.985 54.840 -0.684 0.000 0.834 85 L CB -0.470 41.175 42.059 -0.690 0.000 0.944 85 L HN 0.194 nan 8.230 nan 0.000 0.451 86 D N -0.389 119.773 120.400 -0.398 0.000 2.262 86 D HA 0.017 4.657 4.640 -0.000 0.000 0.212 86 D C 2.350 178.610 176.300 -0.068 0.000 0.964 86 D CA 0.716 54.656 54.000 -0.099 0.000 0.875 86 D CB 0.135 40.973 40.800 0.064 0.000 0.996 86 D HN 0.168 nan 8.370 nan 0.000 0.497 87 L N 0.187 121.360 121.223 -0.084 0.000 2.083 87 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 87 L C 2.123 178.973 176.870 -0.033 0.000 1.083 87 L CA 0.519 55.345 54.840 -0.024 0.000 0.752 87 L CB -0.252 41.806 42.059 -0.001 0.000 0.899 87 L HN 0.056 nan 8.230 nan 0.000 0.433 88 L N -0.121 121.021 121.223 -0.135 0.000 2.027 88 L HA -0.089 4.251 4.340 -0.000 0.000 0.206 88 L C -0.128 176.735 176.870 -0.012 0.000 1.074 88 L CA 2.134 56.907 54.840 -0.111 0.000 0.745 88 L CB -2.037 39.880 42.059 -0.237 0.000 0.898 88 L HN 0.113 nan 8.230 nan 0.000 0.433 89 P HA -0.128 nan 4.420 nan 0.000 0.215 89 P C 0.912 178.269 177.300 0.095 0.000 1.153 89 P CA 1.357 64.467 63.100 0.016 0.000 0.853 89 P CB -0.004 31.676 31.700 -0.033 0.000 0.788 90 D N -1.551 118.889 120.400 0.068 0.000 2.178 90 D HA -0.088 4.552 4.640 -0.000 0.000 0.202 90 D C 1.824 178.206 176.300 0.136 0.000 0.974 90 D CA 1.249 55.305 54.000 0.093 0.000 0.841 90 D CB -1.043 39.799 40.800 0.071 0.000 0.953 90 D HN 0.150 nan 8.370 nan 0.000 0.478 91 T N -0.090 114.558 114.554 0.156 0.000 2.777 91 T HA -0.176 4.174 4.350 -0.000 0.000 0.266 91 T C 1.733 176.586 174.700 0.256 0.000 1.040 91 T CA 0.768 63.003 62.100 0.225 0.000 1.141 91 T CB -0.450 68.575 68.868 0.261 0.000 0.868 91 T HN 0.192 nan 8.240 nan 0.000 0.444 92 Y N 2.286 122.643 120.300 0.095 0.000 2.128 92 Y HA -0.259 4.291 4.550 -0.000 0.000 0.284 92 Y C 2.730 178.625 175.900 -0.009 0.000 1.154 92 Y CA 1.974 60.084 58.100 0.018 0.000 1.149 92 Y CB -0.597 37.763 38.460 -0.167 0.000 0.976 92 Y HN 0.284 nan 8.280 nan 0.000 0.505 93 Q N -1.183 118.572 119.800 -0.074 0.000 2.061 93 Q HA -0.331 4.008 4.340 -0.000 0.000 0.204 93 Q C 2.045 177.977 176.000 -0.114 0.000 0.984 93 Q CA 2.281 57.997 55.803 -0.146 0.000 0.846 93 Q CB -0.669 28.062 28.738 -0.013 0.000 0.902 93 Q HN 0.693 nan 8.270 nan 0.000 0.421 94 H N -0.140 118.898 119.070 -0.054 0.000 2.363 94 H HA 0.024 4.580 4.556 -0.000 0.000 0.301 94 H C 1.857 177.158 175.328 -0.044 0.000 1.074 94 H CA 1.723 57.753 56.048 -0.031 0.000 1.354 94 H CB -0.027 29.736 29.762 0.002 0.000 1.397 94 H HN 0.268 nan 8.280 nan 0.000 0.516 95 L N -0.326 120.924 121.223 0.044 0.000 2.083 95 L HA -0.165 4.174 4.340 -0.000 0.000 0.209 95 L C 2.509 179.379 176.870 0.000 0.000 1.083 95 L CA 0.973 55.855 54.840 0.071 0.000 0.752 95 L CB -0.228 42.020 42.059 0.314 0.000 0.899 95 L HN 0.232 nan 8.230 nan 0.000 0.433 96 R N -0.569 119.831 120.500 -0.165 0.000 2.115 96 R HA -0.063 4.277 4.340 -0.000 0.000 0.226 96 R C 2.219 178.435 176.300 -0.140 0.000 1.100 96 R CA 1.411 57.399 56.100 -0.187 0.000 0.980 96 R CB -0.934 29.060 30.300 -0.509 0.000 0.875 96 R HN 0.351 nan 8.270 nan 0.000 0.445 97 T N 1.775 116.211 114.554 -0.196 0.000 2.708 97 T HA -0.074 4.276 4.350 -0.000 0.000 0.266 97 T C 2.053 176.669 174.700 -0.139 0.000 1.037 97 T CA 1.219 63.211 62.100 -0.180 0.000 1.146 97 T CB -0.184 68.526 68.868 -0.263 0.000 0.865 97 T HN 0.133 nan 8.240 nan 0.000 0.435 98 I N 0.872 121.323 120.570 -0.199 0.000 2.163 98 I HA -0.173 3.997 4.170 -0.000 0.000 0.243 98 I C 2.262 178.386 176.117 0.012 0.000 1.085 98 I CA 0.884 62.111 61.300 -0.122 0.000 1.347 98 I CB -0.439 37.313 38.000 -0.413 0.000 1.044 98 I HN 0.162 nan 8.210 nan 0.000 0.408 99 L N 0.255 121.466 121.223 -0.020 0.000 2.043 99 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 99 L C 2.779 179.694 176.870 0.074 0.000 1.075 99 L CA 2.050 56.919 54.840 0.048 0.000 0.752 99 L CB -1.643 40.477 42.059 0.102 0.000 0.891 99 L HN 0.307 nan 8.230 nan 0.000 0.432 100 S N -0.677 115.043 115.700 0.033 0.000 2.356 100 S HA -0.180 4.290 4.470 -0.000 0.000 0.223 100 S C 2.078 176.682 174.600 0.007 0.000 1.032 100 S CA 0.814 59.023 58.200 0.014 0.000 1.005 100 S CB -0.019 63.170 63.200 -0.018 0.000 0.867 100 S HN 0.339 nan 8.310 nan 0.000 0.449 101 R N -0.350 120.156 120.500 0.009 0.000 2.152 101 R HA -0.028 4.312 4.340 -0.000 0.000 0.232 101 R C 0.785 176.966 176.300 -0.199 0.000 1.117 101 R CA 1.022 57.076 56.100 -0.077 0.000 0.981 101 R CB -0.761 29.497 30.300 -0.071 0.000 0.870 101 R HN 0.582 nan 8.270 nan 0.000 0.451 102 Y N 0.547 120.828 120.300 -0.032 0.000 2.625 102 Y HA 0.175 4.725 4.550 -0.000 0.000 0.285 102 Y C 1.683 177.571 175.900 -0.021 0.000 1.168 102 Y CA -0.373 57.709 58.100 -0.029 0.000 1.250 102 Y CB 0.203 38.626 38.460 -0.062 0.000 1.130 102 Y HN 0.055 nan 8.280 nan 0.000 0.526 103 E N -0.050 120.184 120.200 0.056 0.000 2.118 103 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 103 E C 2.150 178.773 176.600 0.037 0.000 0.992 103 E CA 1.156 57.583 56.400 0.046 0.000 0.804 103 E CB -0.135 29.579 29.700 0.024 0.000 0.741 103 E HN 0.609 nan 8.360 nan 0.000 0.458 104 G N 0.880 109.690 108.800 0.017 0.000 2.920 104 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.208 104 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.208 104 G C 0.590 175.513 174.900 0.038 0.000 1.159 104 G CA 0.094 45.205 45.100 0.018 0.000 0.784 104 G HN 0.182 nan 8.290 nan 0.000 0.535 105 K N -0.673 119.773 120.400 0.075 0.000 3.147 105 K HA 0.335 4.655 4.320 -0.000 0.000 0.190 105 K C 0.969 177.662 176.600 0.156 0.000 1.094 105 K CA -0.553 55.800 56.287 0.111 0.000 1.024 105 K CB 0.133 32.700 32.500 0.113 0.000 0.700 105 K HN -0.125 nan 8.250 nan 0.000 0.424 106 M N 1.244 120.902 119.600 0.098 0.000 2.175 106 M HA -0.127 4.353 4.480 -0.000 0.000 0.264 106 M C 2.457 178.777 176.300 0.033 0.000 1.063 106 M CA 2.335 57.672 55.300 0.061 0.000 1.119 106 M CB -0.882 31.744 32.600 0.043 0.000 1.377 106 M HN 0.638 nan 8.290 nan 0.000 0.415 107 E N -0.116 120.106 120.200 0.037 0.000 2.118 107 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 107 E C 1.988 178.603 176.600 0.025 0.000 0.992 107 E CA 2.091 58.507 56.400 0.027 0.000 0.804 107 E CB -1.399 28.317 29.700 0.027 0.000 0.741 107 E HN 0.585 nan 8.360 nan 0.000 0.458 108 T N -0.746 113.837 114.554 0.048 0.000 2.812 108 T HA -0.058 4.292 4.350 -0.000 0.000 0.264 108 T C 2.070 176.755 174.700 -0.025 0.000 1.042 108 T CA 1.375 63.504 62.100 0.049 0.000 1.140 108 T CB -0.322 68.608 68.868 0.102 0.000 0.870 108 T HN 0.300 nan 8.240 nan 0.000 0.445 109 L N 1.416 122.576 121.223 -0.105 0.000 2.012 109 L HA 0.202 4.542 4.340 -0.000 0.000 0.210 109 L C 2.603 179.370 176.870 -0.173 0.000 1.073 109 L CA 2.413 57.009 54.840 -0.406 0.000 0.748 109 L CB -1.214 40.425 42.059 -0.701 0.000 0.891 109 L HN 0.403 nan 8.230 nan 0.000 0.431 110 G N -1.942 106.835 108.800 -0.038 0.000 2.534 110 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.217 110 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.217 110 G C 1.294 176.229 174.900 0.059 0.000 1.128 110 G CA 0.742 45.885 45.100 0.071 0.000 0.784 110 G HN 0.544 nan 8.290 nan 0.000 0.542 111 E N 0.529 120.738 120.200 0.014 0.000 2.479 111 E HA 0.100 4.449 4.350 -0.000 0.000 0.193 111 E C 1.007 177.602 176.600 -0.009 0.000 1.049 111 E CA -0.365 56.038 56.400 0.005 0.000 0.870 111 E CB -0.371 29.329 29.700 -0.001 0.000 0.944 111 E HN 0.435 nan 8.360 nan 0.000 0.492 112 N N 0.962 119.646 118.700 -0.027 0.000 2.468 112 N HA -0.061 4.678 4.740 -0.000 0.000 0.265 112 N C 0.713 176.220 175.510 -0.005 0.000 1.199 112 N CA 0.357 53.356 53.050 -0.086 0.000 0.928 112 N CB 1.163 39.507 38.487 -0.238 0.000 1.059 112 N HN 0.470 nan 8.380 nan 0.000 0.467 113 E N 3.602 123.791 120.200 -0.018 0.000 2.031 113 E HA -0.274 4.076 4.350 -0.000 0.000 0.193 113 E C 1.139 177.739 176.600 -0.001 0.000 0.994 113 E CA 1.232 57.633 56.400 0.000 0.000 0.800 113 E CB -0.151 29.568 29.700 0.033 0.000 0.752 113 E HN 0.778 nan 8.360 nan 0.000 0.447 114 Y N -0.099 120.196 120.300 -0.010 0.000 2.207 114 Y HA -0.261 4.289 4.550 -0.000 0.000 0.287 114 Y C 1.902 177.904 175.900 0.169 0.000 1.156 114 Y CA 1.822 59.964 58.100 0.069 0.000 1.182 114 Y CB -0.367 38.192 38.460 0.166 0.000 0.979 114 Y HN 0.140 nan 8.280 nan 0.000 0.521 115 F N 0.733 120.703 119.950 0.034 0.000 2.325 115 F HA -0.018 4.509 4.527 -0.000 0.000 0.299 115 F C 2.139 177.878 175.800 -0.101 0.000 1.090 115 F CA 1.191 59.187 58.000 -0.006 0.000 1.392 115 F CB -0.242 38.777 39.000 0.031 0.000 1.053 115 F HN -0.071 nan 8.300 nan 0.000 0.521 116 R N -0.782 119.668 120.500 -0.083 0.000 2.075 116 R HA -0.036 4.304 4.340 -0.000 0.000 0.226 116 R C 2.159 178.305 176.300 -0.256 0.000 1.114 116 R CA 1.318 57.311 56.100 -0.177 0.000 0.972 116 R CB -0.636 29.608 30.300 -0.093 0.000 0.869 116 R HN 0.189 nan 8.270 nan 0.000 0.437 117 V N 1.003 120.729 119.914 -0.313 0.000 2.343 117 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 117 V C 1.950 177.802 176.094 -0.402 0.000 1.051 117 V CA 1.766 63.814 62.300 -0.420 0.000 1.036 117 V CB -0.545 30.867 31.823 -0.684 0.000 0.654 117 V HN 0.192 nan 8.190 nan 0.000 0.451 118 F N 0.021 119.604 119.950 -0.611 0.000 2.075 118 F HA -0.208 4.319 4.527 -0.000 0.000 0.297 118 F C 2.432 177.990 175.800 -0.404 0.000 1.113 118 F CA 1.904 59.586 58.000 -0.531 0.000 1.218 118 F CB -0.179 38.458 39.000 -0.605 0.000 0.984 118 F HN 0.017 nan 8.300 nan 0.000 0.472 119 M N 0.236 119.613 119.600 -0.372 0.000 2.175 119 M HA -0.189 4.291 4.480 -0.000 0.000 0.264 119 M C 2.201 178.295 176.300 -0.344 0.000 1.063 119 M CA 1.624 56.683 55.300 -0.401 0.000 1.119 119 M CB -1.501 30.782 32.600 -0.529 0.000 1.377 119 M HN 0.378 nan 8.290 nan 0.000 0.415 120 E N 0.683 120.702 120.200 -0.303 0.000 2.058 120 E HA -0.273 4.077 4.350 -0.000 0.000 0.194 120 E C 1.788 178.245 176.600 -0.239 0.000 0.997 120 E CA 1.839 58.102 56.400 -0.227 0.000 0.801 120 E CB -0.090 29.505 29.700 -0.175 0.000 0.746 120 E HN 0.468 nan 8.360 nan 0.000 0.450 121 N N -0.152 118.362 118.700 -0.310 0.000 2.244 121 N HA -0.158 4.582 4.740 -0.000 0.000 0.183 121 N C 1.796 177.090 175.510 -0.360 0.000 1.016 121 N CA 0.753 53.614 53.050 -0.314 0.000 0.866 121 N CB -0.172 38.108 38.487 -0.345 0.000 0.980 121 N HN 0.198 nan 8.380 nan 0.000 0.430 122 L N 0.485 121.425 121.223 -0.472 0.000 2.017 122 L HA -0.015 4.325 4.340 -0.000 0.000 0.208 122 L C 1.990 178.781 176.870 -0.131 0.000 1.073 122 L CA 1.645 56.287 54.840 -0.330 0.000 0.745 122 L CB -0.647 41.211 42.059 -0.334 0.000 0.894 122 L HN 0.297 nan 8.230 nan 0.000 0.432 123 M N -0.933 118.579 119.600 -0.147 0.000 2.108 123 M HA -0.251 4.229 4.480 -0.000 0.000 0.261 123 M C 2.154 178.413 176.300 -0.070 0.000 1.066 123 M CA 1.904 57.151 55.300 -0.089 0.000 1.107 123 M CB -0.380 32.153 32.600 -0.112 0.000 1.356 123 M HN 0.172 nan 8.290 nan 0.000 0.406 124 K N -0.080 120.258 120.400 -0.104 0.000 2.062 124 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 124 K C 2.048 178.604 176.600 -0.072 0.000 1.051 124 K CA 0.811 57.049 56.287 -0.081 0.000 0.941 124 K CB -0.049 32.396 32.500 -0.092 0.000 0.719 124 K HN 0.100 nan 8.250 nan 0.000 0.440 125 K N 0.436 120.763 120.400 -0.121 0.000 2.148 125 K HA -0.024 4.296 4.320 -0.000 0.000 0.204 125 K C 2.111 178.744 176.600 0.055 0.000 1.050 125 K CA 1.282 57.472 56.287 -0.162 0.000 0.942 125 K CB -0.293 31.931 32.500 -0.460 0.000 0.724 125 K HN 0.131 nan 8.250 nan 0.000 0.446 126 T N 1.544 116.189 114.554 0.152 0.000 2.770 126 T HA -0.056 4.293 4.350 -0.000 0.000 0.263 126 T C 1.817 176.588 174.700 0.119 0.000 1.039 126 T CA 1.126 63.365 62.100 0.231 0.000 1.142 126 T CB 0.034 68.996 68.868 0.156 0.000 0.868 126 T HN 0.246 nan 8.240 nan 0.000 0.435 127 K N 1.036 121.469 120.400 0.056 0.000 2.103 127 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 127 K C 2.508 179.137 176.600 0.048 0.000 1.048 127 K CA 1.158 57.467 56.287 0.037 0.000 0.930 127 K CB -0.170 32.334 32.500 0.007 0.000 0.716 127 K HN 0.378 nan 8.250 nan 0.000 0.444 128 Q N 0.550 120.374 119.800 0.040 0.000 2.084 128 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 128 Q C 1.760 177.808 176.000 0.081 0.000 0.978 128 Q CA 1.951 57.776 55.803 0.038 0.000 0.844 128 Q CB -0.008 28.730 28.738 0.000 0.000 0.898 128 Q HN 0.280 nan 8.270 nan 0.000 0.426 129 T N 1.389 116.028 114.554 0.142 0.000 2.684 129 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 129 T C 1.805 176.666 174.700 0.268 0.000 1.036 129 T CA 1.490 63.723 62.100 0.222 0.000 1.148 129 T CB -0.227 68.829 68.868 0.313 0.000 0.863 129 T HN 0.293 nan 8.240 nan 0.000 0.436 130 I N 1.524 122.209 120.570 0.191 0.000 2.286 130 I HA -0.160 4.010 4.170 -0.000 0.000 0.248 130 I C 2.740 178.964 176.117 0.179 0.000 1.115 130 I CA 1.408 62.812 61.300 0.173 0.000 1.392 130 I CB -0.350 37.696 38.000 0.075 0.000 1.065 130 I HN 0.326 nan 8.210 nan 0.000 0.418 131 S N 0.829 116.598 115.700 0.114 0.000 2.496 131 S HA -0.076 4.394 4.470 -0.000 0.000 0.224 131 S C 1.970 176.605 174.600 0.057 0.000 0.996 131 S CA 0.199 58.442 58.200 0.072 0.000 0.927 131 S CB -0.260 62.964 63.200 0.040 0.000 0.774 131 S HN 0.358 nan 8.310 nan 0.000 0.524 132 L N 0.924 122.183 121.223 0.060 0.000 2.012 132 L HA 0.138 4.477 4.340 -0.000 0.000 0.210 132 L C 1.845 178.664 176.870 -0.085 0.000 1.073 132 L CA 1.875 56.697 54.840 -0.029 0.000 0.748 132 L CB -1.235 40.786 42.059 -0.062 0.000 0.891 132 L HN 0.318 nan 8.230 nan 0.000 0.431 133 F N 0.422 120.369 119.950 -0.005 0.000 2.113 133 F HA -0.148 4.379 4.527 -0.000 0.000 0.297 133 F C 2.632 178.418 175.800 -0.024 0.000 1.103 133 F CA 1.995 59.986 58.000 -0.014 0.000 1.248 133 F CB -0.753 38.249 39.000 0.003 0.000 0.999 133 F HN 0.102 nan 8.300 nan 0.000 0.475 134 K N 0.826 121.325 120.400 0.165 0.000 2.074 134 K HA -0.238 4.082 4.320 -0.000 0.000 0.209 134 K C 1.716 178.337 176.600 0.035 0.000 1.048 134 K CA 2.159 58.496 56.287 0.084 0.000 0.926 134 K CB -0.231 32.307 32.500 0.063 0.000 0.713 134 K HN 0.368 nan 8.250 nan 0.000 0.444 135 E N -1.007 119.200 120.200 0.012 0.000 2.170 135 E HA -0.043 4.307 4.350 -0.000 0.000 0.191 135 E C 1.991 178.564 176.600 -0.045 0.000 0.981 135 E CA 0.731 57.121 56.400 -0.016 0.000 0.830 135 E CB -0.014 29.674 29.700 -0.020 0.000 0.775 135 E HN 0.520 nan 8.360 nan 0.000 0.470 136 G N 1.276 110.031 108.800 -0.076 0.000 2.421 136 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.217 136 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.217 136 G C 0.502 175.317 174.900 -0.143 0.000 1.143 136 G CA 0.537 45.561 45.100 -0.127 0.000 0.784 136 G HN 0.070 nan 8.290 nan 0.000 0.541 137 K N -0.483 119.850 120.400 -0.111 0.000 1.931 137 K HA -0.325 3.995 4.320 -0.000 0.000 0.126 137 K C 1.600 178.010 176.600 -0.317 0.000 1.372 137 K CA 1.918 58.128 56.287 -0.128 0.000 0.483 137 K CB -1.137 31.319 32.500 -0.074 0.000 0.562 137 K HN 0.409 nan 8.250 nan 0.000 0.923 138 E N 1.364 121.382 120.200 -0.303 0.000 2.219 138 E HA -0.220 4.130 4.350 -0.000 0.000 0.198 138 E C 2.011 178.317 176.600 -0.491 0.000 0.998 138 E CA 1.286 57.418 56.400 -0.446 0.000 0.818 138 E CB -0.221 29.395 29.700 -0.139 0.000 0.741 138 E HN 0.258 nan 8.360 nan 0.000 0.477 139 R N 0.107 120.426 120.500 -0.302 0.000 2.193 139 R HA -0.045 4.295 4.340 -0.000 0.000 0.229 139 R C 2.075 178.234 176.300 -0.234 0.000 1.110 139 R CA 0.766 56.742 56.100 -0.205 0.000 0.988 139 R CB -0.137 30.077 30.300 -0.143 0.000 0.871 139 R HN 0.234 nan 8.270 nan 0.000 0.458 140 M N -0.265 119.110 119.600 -0.375 0.000 2.346 140 M HA -0.163 4.317 4.480 -0.000 0.000 0.263 140 M C 1.010 177.304 176.300 -0.010 0.000 1.064 140 M CA 1.455 56.591 55.300 -0.273 0.000 1.083 140 M CB -0.521 31.893 32.600 -0.310 0.000 1.399 140 M HN 0.090 nan 8.290 nan 0.000 0.435 141 Y N 0.110 120.413 120.300 0.004 0.000 2.466 141 Y HA 0.232 4.782 4.550 -0.000 0.000 0.272 141 Y C 0.202 176.107 175.900 0.008 0.000 1.169 141 Y CA -0.787 57.325 58.100 0.020 0.000 1.285 141 Y CB -0.840 37.636 38.460 0.028 0.000 1.078 141 Y HN 0.271 nan 8.280 nan 0.000 0.523 142 E N 0.648 120.905 120.200 0.095 0.000 2.081 142 E HA 0.113 4.462 4.350 -0.000 0.000 0.276 142 E C 0.652 177.273 176.600 0.034 0.000 0.950 142 E CA -0.190 56.243 56.400 0.054 0.000 0.776 142 E CB 1.146 30.858 29.700 0.019 0.000 1.094 142 E HN 0.243 nan 8.360 nan 0.000 0.402 143 E N 2.806 123.032 120.200 0.043 0.000 2.118 143 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 143 E C 1.053 177.664 176.600 0.018 0.000 0.992 143 E CA 0.870 57.291 56.400 0.036 0.000 0.804 143 E CB 0.216 29.937 29.700 0.035 0.000 0.741 143 E HN 0.345 nan 8.360 nan 0.000 0.458 144 N N 0.578 119.285 118.700 0.012 0.000 2.230 144 N HA -0.015 4.725 4.740 -0.000 0.000 0.202 144 N C -0.410 175.097 175.510 -0.006 0.000 1.119 144 N CA 0.132 53.184 53.050 0.004 0.000 0.851 144 N CB 0.388 38.878 38.487 0.005 0.000 0.990 144 N HN 0.064 nan 8.380 nan 0.000 0.497 145 S N -0.088 115.605 115.700 -0.013 0.000 2.572 145 S HA -0.043 4.427 4.470 -0.000 0.000 0.267 145 S C 1.299 175.878 174.600 -0.035 0.000 1.361 145 S CA -0.162 58.020 58.200 -0.029 0.000 1.009 145 S CB 1.246 64.418 63.200 -0.045 0.000 0.888 145 S HN 0.162 nan 8.310 nan 0.000 0.553 146 Q N 1.574 121.351 119.800 -0.040 0.000 2.083 146 Q HA 0.098 4.438 4.340 -0.000 0.000 0.198 146 Q C -1.007 174.960 176.000 -0.055 0.000 0.969 146 Q CA 1.522 57.302 55.803 -0.038 0.000 0.838 146 Q CB -1.708 27.011 28.738 -0.032 0.000 0.900 146 Q HN 0.651 nan 8.270 nan 0.000 0.436 147 P HA -0.206 nan 4.420 nan 0.000 0.216 147 P C 0.750 177.969 177.300 -0.134 0.000 1.157 147 P CA 1.952 64.977 63.100 -0.124 0.000 0.880 147 P CB -0.111 31.488 31.700 -0.168 0.000 0.791 148 R N 0.178 120.615 120.500 -0.105 0.000 2.189 148 R HA -0.007 4.333 4.340 -0.000 0.000 0.218 148 R C 2.059 178.339 176.300 -0.034 0.000 1.074 148 R CA 1.212 57.269 56.100 -0.072 0.000 0.991 148 R CB -0.542 29.736 30.300 -0.036 0.000 0.883 148 R HN 0.117 nan 8.270 nan 0.000 0.457 149 R N -0.576 119.907 120.500 -0.028 0.000 2.153 149 R HA 0.104 4.444 4.340 -0.000 0.000 0.218 149 R C 1.746 178.039 176.300 -0.012 0.000 1.072 149 R CA 1.440 57.534 56.100 -0.009 0.000 0.990 149 R CB -0.338 29.961 30.300 -0.003 0.000 0.889 149 R HN 0.388 nan 8.270 nan 0.000 0.452 150 N N 1.050 119.732 118.700 -0.030 0.000 2.188 150 N HA -0.147 4.593 4.740 -0.000 0.000 0.184 150 N C 1.691 177.191 175.510 -0.017 0.000 1.018 150 N CA 0.534 53.568 53.050 -0.027 0.000 0.858 150 N CB -0.041 38.420 38.487 -0.043 0.000 0.989 150 N HN 0.033 nan 8.380 nan 0.000 0.426 151 L N 1.012 122.216 121.223 -0.032 0.000 2.083 151 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 151 L C 1.940 178.843 176.870 0.054 0.000 1.083 151 L CA 1.743 56.588 54.840 0.008 0.000 0.752 151 L CB -0.813 41.220 42.059 -0.044 0.000 0.899 151 L HN 0.062 nan 8.230 nan 0.000 0.433 152 T N -0.332 114.243 114.554 0.035 0.000 2.770 152 T HA -0.135 4.214 4.350 -0.000 0.000 0.263 152 T C 1.768 176.484 174.700 0.028 0.000 1.039 152 T CA 1.609 63.736 62.100 0.045 0.000 1.142 152 T CB -0.074 68.818 68.868 0.039 0.000 0.868 152 T HN 0.397 nan 8.240 nan 0.000 0.435 153 K N 1.169 121.579 120.400 0.016 0.000 2.044 153 K HA -0.040 4.280 4.320 -0.000 0.000 0.210 153 K C 2.129 178.718 176.600 -0.019 0.000 1.049 153 K CA 1.202 57.489 56.287 -0.001 0.000 0.927 153 K CB -0.436 32.066 32.500 0.003 0.000 0.713 153 K HN 0.258 nan 8.250 nan 0.000 0.443 154 L N 0.899 122.127 121.223 0.007 0.000 2.291 154 L HA -0.108 4.232 4.340 -0.000 0.000 0.214 154 L C 2.237 179.161 176.870 0.090 0.000 1.120 154 L CA 0.627 55.458 54.840 -0.015 0.000 0.799 154 L CB -0.120 41.980 42.059 0.070 0.000 0.925 154 L HN 0.149 nan 8.230 nan 0.000 0.446 155 S N -0.430 115.354 115.700 0.139 0.000 2.371 155 S HA -0.080 4.390 4.470 -0.000 0.000 0.224 155 S C 1.891 176.514 174.600 0.039 0.000 1.029 155 S CA 0.568 58.880 58.200 0.187 0.000 0.978 155 S CB -0.040 63.228 63.200 0.113 0.000 0.833 155 S HN 0.198 nan 8.310 nan 0.000 0.466 156 L N 1.737 122.902 121.223 -0.096 0.000 1.978 156 L HA -0.166 4.174 4.340 -0.000 0.000 0.218 156 L C 2.193 178.764 176.870 -0.497 0.000 1.075 156 L CA 1.869 56.496 54.840 -0.355 0.000 0.767 156 L CB -1.407 40.441 42.059 -0.352 0.000 0.890 156 L HN 0.342 nan 8.230 nan 0.000 0.434 157 I N -1.047 119.354 120.570 -0.283 0.000 2.113 157 I HA -0.399 3.770 4.170 -0.000 0.000 0.242 157 I C 2.458 178.453 176.117 -0.204 0.000 1.064 157 I CA 1.535 62.703 61.300 -0.221 0.000 1.320 157 I CB -0.471 37.378 38.000 -0.251 0.000 1.028 157 I HN 0.076 nan 8.210 nan 0.000 0.406 158 F N 0.388 120.291 119.950 -0.079 0.000 2.154 158 F HA -0.300 4.227 4.527 -0.000 0.000 0.301 158 F C 2.940 178.723 175.800 -0.028 0.000 1.087 158 F CA 1.895 59.873 58.000 -0.036 0.000 1.274 158 F CB -1.082 37.899 39.000 -0.030 0.000 1.009 158 F HN 0.058 nan 8.300 nan 0.000 0.485 159 S N -0.891 114.845 115.700 0.059 0.000 2.356 159 S HA -0.233 4.237 4.470 -0.000 0.000 0.223 159 S C 1.923 176.551 174.600 0.047 0.000 1.032 159 S CA 1.733 59.933 58.200 -0.000 0.000 1.005 159 S CB -0.565 62.569 63.200 -0.110 0.000 0.867 159 S HN 0.567 nan 8.310 nan 0.000 0.449 160 H N 0.119 119.214 119.070 0.043 0.000 2.387 160 H HA -0.001 4.555 4.556 -0.000 0.000 0.299 160 H C 2.340 177.730 175.328 0.104 0.000 1.090 160 H CA 1.804 57.900 56.048 0.079 0.000 1.332 160 H CB -0.137 29.651 29.762 0.043 0.000 1.386 160 H HN 0.367 nan 8.280 nan 0.000 0.516 161 M N -0.071 119.662 119.600 0.221 0.000 2.117 161 M HA -0.145 4.335 4.480 -0.000 0.000 0.262 161 M C 2.234 178.726 176.300 0.321 0.000 1.065 161 M CA 1.043 56.519 55.300 0.293 0.000 1.114 161 M CB -0.092 32.622 32.600 0.189 0.000 1.361 161 M HN 0.236 nan 8.290 nan 0.000 0.408 162 L N 0.740 122.101 121.223 0.230 0.000 2.046 162 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 162 L C 2.528 179.390 176.870 -0.012 0.000 1.077 162 L CA 2.107 57.021 54.840 0.123 0.000 0.747 162 L CB -0.950 41.181 42.059 0.118 0.000 0.896 162 L HN 0.204 nan 8.230 nan 0.000 0.432 163 A N -0.863 121.971 122.820 0.025 0.000 1.940 163 A HA -0.278 4.041 4.320 -0.000 0.000 0.219 163 A C 2.338 179.662 177.584 -0.434 0.000 1.176 163 A CA 1.915 53.939 52.037 -0.022 0.000 0.631 163 A CB -0.700 18.440 19.000 0.233 0.000 0.814 163 A HN 0.665 nan 8.150 nan 0.000 0.446 164 E N -0.606 119.242 120.200 -0.587 0.000 2.046 164 E HA -0.165 4.185 4.350 -0.000 0.000 0.190 164 E C 1.948 178.240 176.600 -0.513 0.000 0.982 164 E CA 1.199 56.935 56.400 -1.106 0.000 0.800 164 E CB -0.217 29.209 29.700 -0.457 0.000 0.756 164 E HN 0.428 nan 8.360 nan 0.000 0.449 165 L N 1.717 122.810 121.223 -0.217 0.000 2.042 165 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 165 L C 2.164 178.963 176.870 -0.118 0.000 1.076 165 L CA 1.807 56.540 54.840 -0.178 0.000 0.749 165 L CB -0.238 41.582 42.059 -0.398 0.000 0.893 165 L HN 0.006 nan 8.230 nan 0.000 0.432 166 K N -0.767 119.461 120.400 -0.287 0.000 2.097 166 K HA -0.074 4.246 4.320 -0.000 0.000 0.206 166 K C 1.956 178.534 176.600 -0.036 0.000 1.049 166 K CA 1.218 57.346 56.287 -0.266 0.000 0.933 166 K CB -0.622 31.676 32.500 -0.336 0.000 0.717 166 K HN 0.554 nan 8.250 nan 0.000 0.442 167 G N 1.286 110.048 108.800 -0.064 0.000 2.448 167 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.218 167 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.218 167 G C 1.426 176.432 174.900 0.177 0.000 1.135 167 G CA 0.188 45.408 45.100 0.199 0.000 0.784 167 G HN 0.073 nan 8.290 nan 0.000 0.543 168 I N -0.734 119.813 120.570 -0.039 0.000 2.703 168 I HA 0.241 4.411 4.170 -0.000 0.000 0.259 168 I C 0.403 176.453 176.117 -0.111 0.000 1.151 168 I CA 0.580 61.783 61.300 -0.162 0.000 1.470 168 I CB -0.347 37.367 38.000 -0.477 0.000 1.112 168 I HN 0.025 nan 8.210 nan 0.000 0.437 169 F N 2.789 122.761 119.950 0.038 0.000 2.597 169 F HA 0.334 4.861 4.527 -0.000 0.000 0.336 169 F C -2.125 173.794 175.800 0.198 0.000 1.432 169 F CA -2.386 55.699 58.000 0.142 0.000 1.120 169 F CB 0.174 39.293 39.000 0.199 0.000 1.253 169 F HN -0.127 nan 8.300 nan 0.000 0.546 170 P HA -0.105 nan 4.420 nan 0.000 0.255 170 P C 0.711 178.124 177.300 0.188 0.000 1.173 170 P CA 1.098 64.308 63.100 0.183 0.000 0.780 170 P CB 1.097 32.845 31.700 0.080 0.000 0.758 171 S N 2.979 118.820 115.700 0.234 0.000 3.561 171 S HA -0.180 4.290 4.470 -0.000 0.000 0.318 171 S C 1.161 175.804 174.600 0.072 0.000 1.181 171 S CA 1.899 60.175 58.200 0.127 0.000 0.916 171 S CB -1.983 61.263 63.200 0.076 0.000 0.966 171 S HN 1.124 nan 8.310 nan 0.000 0.550 172 G N -1.137 107.726 108.800 0.105 0.000 2.176 172 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.253 172 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.253 172 G C -0.140 174.975 174.900 0.359 0.000 0.979 172 G CA 0.305 45.449 45.100 0.072 0.000 0.641 172 G HN 0.934 nan 8.290 nan 0.000 0.530 173 L N -0.053 121.373 121.223 0.340 0.000 2.334 173 L HA 0.703 5.043 4.340 -0.000 0.000 0.276 173 L C 0.426 177.406 176.870 0.184 0.000 1.014 173 L CA -1.453 53.595 54.840 0.346 0.000 0.815 173 L CB 1.386 43.515 42.059 0.117 0.000 1.268 173 L HN 0.083 nan 8.230 nan 0.000 0.428 174 F N 2.742 122.648 119.950 -0.074 0.000 2.541 174 F HA 0.080 4.606 4.527 -0.000 0.000 0.378 174 F C 0.782 176.398 175.800 -0.306 0.000 1.068 174 F CA 0.118 57.716 58.000 -0.671 0.000 1.199 174 F CB 0.346 39.032 39.000 -0.524 0.000 1.091 174 F HN 0.464 nan 8.300 nan 0.000 0.555 175 Q N 4.657 123.888 119.800 -0.949 0.000 2.110 175 Q HA 0.180 4.520 4.340 -0.000 0.000 0.232 175 Q C 1.671 177.154 176.000 -0.861 0.000 0.810 175 Q CA 0.392 55.763 55.803 -0.721 0.000 1.083 175 Q CB 0.990 29.541 28.738 -0.313 0.000 1.193 175 Q HN 0.978 nan 8.270 nan 0.000 0.471 176 G N 2.510 110.257 108.800 -1.755 0.000 2.422 176 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 176 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 176 G C 1.151 175.861 174.900 -0.318 0.000 1.146 176 G CA 1.180 45.802 45.100 -0.797 0.000 0.769 176 G HN 0.436 nan 8.290 nan 0.000 0.547 177 D N 0.547 120.750 120.400 -0.329 0.000 2.350 177 D HA -0.098 4.542 4.640 -0.000 0.000 0.216 177 D C 1.737 178.027 176.300 -0.016 0.000 0.968 177 D CA 1.480 55.468 54.000 -0.021 0.000 0.894 177 D CB -0.653 40.190 40.800 0.071 0.000 0.909 177 D HN 0.432 nan 8.370 nan 0.000 0.520 178 T N -3.109 111.394 114.554 -0.085 0.000 3.252 178 T HA 0.213 4.563 4.350 -0.000 0.000 0.286 178 T C 0.129 174.805 174.700 -0.041 0.000 1.013 178 T CA -0.942 61.131 62.100 -0.045 0.000 0.914 178 T CB -1.053 67.771 68.868 -0.074 0.000 1.131 178 T HN -0.023 nan 8.240 nan 0.000 0.529 179 F N 2.944 122.797 119.950 -0.162 0.000 2.626 179 F HA 0.293 4.820 4.527 -0.000 0.000 0.354 179 F C 0.849 176.592 175.800 -0.096 0.000 1.168 179 F CA -0.468 57.445 58.000 -0.144 0.000 1.368 179 F CB 0.602 39.503 39.000 -0.166 0.000 1.092 179 F HN 0.087 nan 8.300 nan 0.000 0.612 180 R N 6.845 126.841 120.500 -0.839 0.000 2.215 180 R HA 0.404 4.743 4.340 -0.000 0.000 0.337 180 R C -0.986 175.120 176.300 -0.324 0.000 1.010 180 R CA -0.591 55.243 56.100 -0.442 0.000 0.871 180 R CB 0.184 30.267 30.300 -0.362 0.000 1.134 180 R HN 0.694 nan 8.270 nan 0.000 0.477 181 I N 3.234 123.809 120.570 0.009 0.000 2.441 181 I HA 0.016 4.186 4.170 -0.000 0.000 0.287 181 I C 1.535 177.658 176.117 0.010 0.000 1.049 181 I CA 0.028 61.392 61.300 0.107 0.000 1.381 181 I CB 1.943 40.059 38.000 0.193 0.000 1.409 181 I HN 0.660 nan 8.210 nan 0.000 0.523 182 T N 4.166 118.714 114.554 -0.010 0.000 2.701 182 T HA -0.052 4.297 4.350 -0.000 0.000 0.263 182 T C 0.721 175.411 174.700 -0.016 0.000 1.040 182 T CA 1.042 63.123 62.100 -0.031 0.000 1.147 182 T CB -0.020 68.824 68.868 -0.040 0.000 0.865 182 T HN 0.359 nan 8.240 nan 0.000 0.426 183 K N 1.616 122.010 120.400 -0.009 0.000 2.227 183 K HA 0.576 4.896 4.320 -0.000 0.000 0.280 183 K C 0.953 177.547 176.600 -0.009 0.000 1.041 183 K CA -0.238 56.050 56.287 0.001 0.000 0.905 183 K CB 1.338 33.851 32.500 0.022 0.000 1.068 183 K HN 0.153 nan 8.250 nan 0.000 0.470 184 A N 3.074 125.889 122.820 -0.009 0.000 2.014 184 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 184 A C 1.390 178.938 177.584 -0.060 0.000 1.163 184 A CA 1.273 53.301 52.037 -0.015 0.000 0.652 184 A CB -0.083 18.914 19.000 -0.006 0.000 0.808 184 A HN 0.651 nan 8.150 nan 0.000 0.449 185 D N 0.374 120.714 120.400 -0.101 0.000 2.097 185 D HA -0.065 4.575 4.640 -0.000 0.000 0.195 185 D C 2.312 178.235 176.300 -0.627 0.000 0.989 185 D CA 1.555 55.384 54.000 -0.284 0.000 0.827 185 D CB -0.490 40.189 40.800 -0.201 0.000 0.966 185 D HN 0.383 nan 8.370 nan 0.000 0.456 186 A N 1.262 123.758 122.820 -0.540 0.000 1.892 186 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 186 A C 2.347 180.006 177.584 0.126 0.000 1.188 186 A CA 2.740 54.569 52.037 -0.346 0.000 0.631 186 A CB -0.903 18.021 19.000 -0.126 0.000 0.822 186 A HN 0.253 nan 8.150 nan 0.000 0.447 187 A N 0.591 123.466 122.820 0.092 0.000 1.908 187 A HA -0.222 4.097 4.320 -0.000 0.000 0.218 187 A C 1.923 179.593 177.584 0.143 0.000 1.181 187 A CA 1.874 54.014 52.037 0.172 0.000 0.627 187 A CB -0.763 18.293 19.000 0.094 0.000 0.818 187 A HN 0.779 nan 8.150 nan 0.000 0.445 188 E N -1.200 119.020 120.200 0.032 0.000 2.051 188 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 188 E C 1.857 178.466 176.600 0.015 0.000 0.991 188 E CA 1.394 57.802 56.400 0.013 0.000 0.799 188 E CB -0.628 29.063 29.700 -0.015 0.000 0.748 188 E HN 0.602 nan 8.360 nan 0.000 0.449 189 F N 2.065 121.935 119.950 -0.134 0.000 2.065 189 F HA -0.235 4.292 4.527 -0.000 0.000 0.298 189 F C 2.163 177.905 175.800 -0.097 0.000 1.112 189 F CA 1.805 59.743 58.000 -0.103 0.000 1.212 189 F CB -0.379 38.556 39.000 -0.109 0.000 0.975 189 F HN 0.167 nan 8.300 nan 0.000 0.476 190 W N 2.254 123.367 121.300 -0.311 0.000 2.358 190 W HA -0.219 4.441 4.660 -0.000 0.000 0.303 190 W C 2.552 178.864 176.519 -0.345 0.000 1.208 190 W CA 2.138 59.230 57.345 -0.422 0.000 1.274 190 W CB -0.636 28.797 29.460 -0.045 0.000 1.138 190 W HN 0.137 nan 8.180 nan 0.000 0.515 191 R N 1.054 121.592 120.500 0.064 0.000 2.115 191 R HA -0.132 4.208 4.340 -0.000 0.000 0.230 191 R C 2.211 178.406 176.300 -0.174 0.000 1.111 191 R CA 1.366 57.478 56.100 0.020 0.000 0.976 191 R CB -0.239 30.110 30.300 0.082 0.000 0.870 191 R HN 0.101 nan 8.270 nan 0.000 0.445 192 K N -0.196 120.032 120.400 -0.286 0.000 2.076 192 K HA 0.012 4.332 4.320 -0.000 0.000 0.204 192 K C 2.081 178.397 176.600 -0.474 0.000 1.051 192 K CA 1.087 57.197 56.287 -0.295 0.000 0.949 192 K CB 0.006 32.374 32.500 -0.220 0.000 0.726 192 K HN 0.163 nan 8.250 nan 0.000 0.443 193 A N 0.642 122.929 122.820 -0.888 0.000 1.854 193 A HA -0.076 4.244 4.320 -0.000 0.000 0.214 193 A C 1.351 178.321 177.584 -1.023 0.000 1.192 193 A CA 1.358 52.625 52.037 -1.283 0.000 0.611 193 A CB -0.217 17.305 19.000 -2.464 0.000 0.832 193 A HN 0.240 nan 8.150 nan 0.000 0.442 194 F N -1.724 117.865 119.950 -0.602 0.000 2.746 194 F HA 0.418 4.945 4.527 -0.000 0.000 0.320 194 F C 1.758 177.411 175.800 -0.246 0.000 1.097 194 F CA -0.199 57.486 58.000 -0.526 0.000 1.195 194 F CB -0.370 38.033 39.000 -0.996 0.000 1.056 194 F HN 0.457 nan 8.300 nan 0.000 0.562 195 G N 1.474 110.239 108.800 -0.058 0.000 2.634 195 G HA2 -0.385 3.574 3.960 -0.000 0.000 0.318 195 G HA3 -0.385 3.574 3.960 -0.000 0.000 0.318 195 G C 1.037 176.068 174.900 0.219 0.000 1.207 195 G CA 0.851 45.989 45.100 0.063 0.000 0.987 195 G HN 0.384 nan 8.290 nan 0.000 0.547 196 E N 1.204 121.530 120.200 0.209 0.000 2.481 196 E HA 0.192 4.541 4.350 -0.000 0.000 0.198 196 E C 0.729 177.512 176.600 0.304 0.000 1.027 196 E CA -0.185 56.362 56.400 0.245 0.000 0.900 196 E CB 0.242 30.037 29.700 0.159 0.000 0.993 196 E HN 0.447 nan 8.360 nan 0.000 0.482 197 K N 0.739 121.334 120.400 0.326 0.000 2.561 197 K HA -0.043 4.277 4.320 -0.000 0.000 0.280 197 K C 0.844 177.733 176.600 0.481 0.000 0.975 197 K CA 0.460 56.956 56.287 0.348 0.000 1.024 197 K CB 0.563 33.206 32.500 0.239 0.000 0.883 197 K HN -0.052 nan 8.250 nan 0.000 0.496 198 T N 1.919 116.692 114.554 0.364 0.000 3.031 198 T HA 0.121 4.471 4.350 -0.000 0.000 0.254 198 T C 0.414 175.309 174.700 0.324 0.000 1.060 198 T CA 0.420 62.682 62.100 0.270 0.000 1.135 198 T CB 0.088 69.124 68.868 0.280 0.000 0.896 198 T HN 0.492 nan 8.240 nan 0.000 0.472 199 I N 1.723 122.510 120.570 0.363 0.000 2.692 199 I HA 0.518 4.688 4.170 -0.000 0.000 0.293 199 I C -1.865 174.405 176.117 0.256 0.000 1.200 199 I CA -1.137 60.368 61.300 0.342 0.000 1.036 199 I CB 1.988 40.181 38.000 0.322 0.000 1.258 199 I HN -0.062 nan 8.210 nan 0.000 0.421 200 V N 3.986 124.028 119.914 0.213 0.000 2.925 200 V HA 0.741 4.860 4.120 -0.000 0.000 0.311 200 V C -2.843 173.311 176.094 0.100 0.000 1.104 200 V CA -2.344 59.961 62.300 0.009 0.000 0.954 200 V CB 1.552 33.035 31.823 -0.568 0.000 1.022 200 V HN 0.511 nan 8.190 nan 0.000 0.427 201 P HA -0.024 nan 4.420 nan 0.000 0.266 201 P C 0.661 177.929 177.300 -0.054 0.000 1.195 201 P CA 0.180 63.114 63.100 -0.277 0.000 0.768 201 P CB 0.337 31.869 31.700 -0.279 0.000 0.838 202 W N 5.493 126.707 121.300 -0.144 0.000 2.308 202 W HA -0.246 4.414 4.660 -0.000 0.000 0.301 202 W C 1.349 177.902 176.519 0.058 0.000 1.220 202 W CA 1.633 58.977 57.345 -0.003 0.000 1.240 202 W CB -0.112 29.334 29.460 -0.022 0.000 1.142 202 W HN 0.329 nan 8.180 nan 0.000 0.521 203 K N 0.776 121.057 120.400 -0.198 0.000 2.116 203 K HA -0.104 4.216 4.320 -0.000 0.000 0.203 203 K C 1.939 178.395 176.600 -0.241 0.000 1.052 203 K CA 1.716 57.828 56.287 -0.291 0.000 0.952 203 K CB -0.589 31.841 32.500 -0.116 0.000 0.729 203 K HN 0.017 nan 8.250 nan 0.000 0.446 204 S N 1.005 116.620 115.700 -0.142 0.000 2.383 204 S HA -0.136 4.334 4.470 -0.000 0.000 0.229 204 S C 1.612 176.208 174.600 -0.006 0.000 1.030 204 S CA 1.424 59.583 58.200 -0.068 0.000 1.002 204 S CB -0.468 62.694 63.200 -0.063 0.000 0.829 204 S HN 0.432 nan 8.310 nan 0.000 0.467 205 F N 2.628 122.458 119.950 -0.200 0.000 2.084 205 F HA -0.002 4.525 4.527 -0.000 0.000 0.296 205 F C 2.509 178.199 175.800 -0.183 0.000 1.111 205 F CA 1.411 59.368 58.000 -0.073 0.000 1.224 205 F CB -0.321 38.628 39.000 -0.085 0.000 0.991 205 F HN -0.032 nan 8.300 nan 0.000 0.471 206 R N 0.369 120.503 120.500 -0.610 0.000 2.103 206 R HA -0.246 4.094 4.340 -0.000 0.000 0.242 206 R C 2.263 178.350 176.300 -0.355 0.000 1.142 206 R CA 2.149 57.824 56.100 -0.709 0.000 0.960 206 R CB -0.547 29.166 30.300 -0.977 0.000 0.858 206 R HN 0.454 nan 8.270 nan 0.000 0.439 207 Q N -0.521 119.125 119.800 -0.257 0.000 2.061 207 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 207 Q C 2.058 178.027 176.000 -0.051 0.000 0.984 207 Q CA 2.306 58.039 55.803 -0.117 0.000 0.846 207 Q CB -0.115 28.570 28.738 -0.088 0.000 0.902 207 Q HN 0.499 nan 8.270 nan 0.000 0.421 208 A N 0.009 122.793 122.820 -0.059 0.000 1.898 208 A HA -0.119 4.200 4.320 -0.000 0.000 0.214 208 A C 1.941 179.588 177.584 0.104 0.000 1.183 208 A CA 0.786 52.828 52.037 0.007 0.000 0.622 208 A CB -0.641 18.286 19.000 -0.122 0.000 0.824 208 A HN 0.372 nan 8.150 nan 0.000 0.444 209 L N -0.100 121.061 121.223 -0.105 0.000 1.997 209 L HA -0.267 4.072 4.340 -0.000 0.000 0.216 209 L C 2.405 179.205 176.870 -0.116 0.000 1.074 209 L CA 2.779 57.455 54.840 -0.273 0.000 0.763 209 L CB -0.914 40.867 42.059 -0.463 0.000 0.890 209 L HN 0.671 nan 8.230 nan 0.000 0.434 210 H N -1.301 117.675 119.070 -0.157 0.000 2.456 210 H HA -0.141 4.415 4.556 -0.000 0.000 0.296 210 H C 1.713 176.995 175.328 -0.077 0.000 1.079 210 H CA 1.367 57.358 56.048 -0.096 0.000 1.322 210 H CB 0.423 30.131 29.762 -0.090 0.000 1.388 210 H HN 0.375 nan 8.280 nan 0.000 0.538 211 E N 0.093 120.235 120.200 -0.097 0.000 2.268 211 E HA -0.057 4.293 4.350 -0.000 0.000 0.195 211 E C 2.150 178.659 176.600 -0.151 0.000 0.995 211 E CA 0.495 56.824 56.400 -0.119 0.000 0.836 211 E CB 0.199 29.881 29.700 -0.031 0.000 0.763 211 E HN 0.346 nan 8.360 nan 0.000 0.491 212 V N -0.759 119.045 119.914 -0.183 0.000 3.307 212 V HA 0.058 4.178 4.120 -0.000 0.000 0.244 212 V C 0.135 175.919 176.094 -0.517 0.000 1.196 212 V CA 0.379 62.493 62.300 -0.310 0.000 1.132 212 V CB 0.219 31.873 31.823 -0.282 0.000 0.875 212 V HN 0.163 nan 8.190 nan 0.000 0.468 213 H N 0.637 119.569 119.070 -0.229 0.000 2.761 213 H HA 0.332 4.888 4.556 -0.000 0.000 0.263 213 H C -2.822 172.408 175.328 -0.163 0.000 1.292 213 H CA -2.257 53.653 56.048 -0.230 0.000 1.540 213 H CB 1.223 30.797 29.762 -0.314 0.000 1.569 213 H HN 0.196 nan 8.280 nan 0.000 0.510 214 P HA 0.015 nan 4.420 nan 0.000 0.263 214 P C 0.354 177.743 177.300 0.149 0.000 1.195 214 P CA 0.197 63.219 63.100 -0.130 0.000 0.762 214 P CB 0.762 32.389 31.700 -0.121 0.000 0.799 215 I N 2.501 123.322 120.570 0.417 0.000 2.352 215 I HA 0.023 4.193 4.170 -0.000 0.000 0.290 215 I C 1.556 177.800 176.117 0.210 0.000 1.036 215 I CA 0.382 61.833 61.300 0.253 0.000 1.336 215 I CB 0.799 38.898 38.000 0.164 0.000 1.407 215 I HN 0.305 nan 8.210 nan 0.000 0.497 216 S N 3.487 119.284 115.700 0.162 0.000 2.603 216 S HA 0.172 4.642 4.470 -0.000 0.000 0.220 216 S C 0.420 175.081 174.600 0.100 0.000 0.967 216 S CA 0.260 58.536 58.200 0.128 0.000 0.920 216 S CB -0.236 63.031 63.200 0.111 0.000 0.773 216 S HN 0.783 nan 8.310 nan 0.000 0.529 217 S N -1.946 113.812 115.700 0.096 0.000 2.683 217 S HA 0.497 4.966 4.470 -0.000 0.000 0.278 217 S C 0.652 175.302 174.600 0.084 0.000 1.059 217 S CA -0.287 57.959 58.200 0.077 0.000 0.847 217 S CB 0.345 63.593 63.200 0.080 0.000 1.078 217 S HN 0.367 nan 8.310 nan 0.000 0.456 218 G N 0.881 109.721 108.800 0.067 0.000 2.448 218 G HA2 0.070 4.030 3.960 -0.000 0.000 0.218 218 G HA3 0.070 4.030 3.960 -0.000 0.000 0.218 218 G C 1.141 176.098 174.900 0.095 0.000 1.135 218 G CA 0.781 45.927 45.100 0.078 0.000 0.784 218 G HN 0.678 nan 8.290 nan 0.000 0.543 219 L N 0.071 121.346 121.223 0.087 0.000 1.994 219 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 219 L C 2.747 179.698 176.870 0.136 0.000 1.071 219 L CA 1.748 56.644 54.840 0.093 0.000 0.745 219 L CB -0.467 41.637 42.059 0.075 0.000 0.892 219 L HN 0.344 nan 8.230 nan 0.000 0.431 220 E N 0.484 120.783 120.200 0.164 0.000 2.070 220 E HA -0.299 4.050 4.350 -0.000 0.000 0.197 220 E C 2.187 178.946 176.600 0.266 0.000 1.004 220 E CA 1.464 58.019 56.400 0.258 0.000 0.805 220 E CB -0.091 29.764 29.700 0.259 0.000 0.744 220 E HN 0.428 nan 8.360 nan 0.000 0.451 221 A N 0.810 123.757 122.820 0.211 0.000 1.927 221 A HA -0.254 4.066 4.320 -0.000 0.000 0.220 221 A C 2.245 179.967 177.584 0.230 0.000 1.185 221 A CA 2.189 54.384 52.037 0.262 0.000 0.639 221 A CB -0.618 18.545 19.000 0.271 0.000 0.820 221 A HN 0.414 nan 8.150 nan 0.000 0.451 222 M N -1.200 118.483 119.600 0.140 0.000 2.288 222 M HA -0.023 4.457 4.480 -0.000 0.000 0.266 222 M C 2.415 178.725 176.300 0.017 0.000 1.072 222 M CA 0.999 56.308 55.300 0.016 0.000 1.132 222 M CB -0.178 32.437 32.600 0.025 0.000 1.386 222 M HN 0.495 nan 8.290 nan 0.000 0.432 223 A N 0.228 123.133 122.820 0.143 0.000 1.969 223 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 223 A C 2.090 179.830 177.584 0.260 0.000 1.169 223 A CA 1.042 53.228 52.037 0.248 0.000 0.635 223 A CB -0.775 18.448 19.000 0.372 0.000 0.810 223 A HN 0.474 nan 8.150 nan 0.000 0.445 224 L N -0.622 120.638 121.223 0.061 0.000 2.046 224 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 224 L C 2.566 179.242 176.870 -0.323 0.000 1.077 224 L CA 2.144 56.765 54.840 -0.365 0.000 0.747 224 L CB -0.422 41.414 42.059 -0.371 0.000 0.896 224 L HN 0.506 nan 8.230 nan 0.000 0.432 225 K N -0.258 119.879 120.400 -0.438 0.000 2.063 225 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 225 K C 2.210 178.566 176.600 -0.406 0.000 1.048 225 K CA 1.910 57.692 56.287 -0.841 0.000 0.928 225 K CB 0.001 31.746 32.500 -1.257 0.000 0.713 225 K HN 0.445 nan 8.250 nan 0.000 0.442 226 S N -0.653 114.931 115.700 -0.192 0.000 2.402 226 S HA -0.095 4.375 4.470 -0.000 0.000 0.229 226 S C 1.889 176.522 174.600 0.055 0.000 1.021 226 S CA 1.575 59.748 58.200 -0.045 0.000 0.974 226 S CB -0.409 62.812 63.200 0.034 0.000 0.800 226 S HN 0.260 nan 8.310 nan 0.000 0.484 227 T N 2.401 117.007 114.554 0.087 0.000 2.812 227 T HA 0.224 4.574 4.350 -0.000 0.000 0.264 227 T C 1.698 176.442 174.700 0.073 0.000 1.042 227 T CA 1.375 63.591 62.100 0.194 0.000 1.140 227 T CB -0.314 68.759 68.868 0.342 0.000 0.870 227 T HN 0.430 nan 8.240 nan 0.000 0.445 228 I N 0.510 120.988 120.570 -0.153 0.000 2.585 228 I HA 0.050 4.220 4.170 -0.000 0.000 0.254 228 I C 0.981 177.060 176.117 -0.063 0.000 1.129 228 I CA 0.493 61.693 61.300 -0.167 0.000 1.455 228 I CB 0.041 37.822 38.000 -0.366 0.000 1.111 228 I HN 0.067 nan 8.210 nan 0.000 0.433 229 D N 1.682 122.022 120.400 -0.100 0.000 2.558 229 D HA 0.059 4.699 4.640 -0.000 0.000 0.221 229 D C 1.070 177.364 176.300 -0.010 0.000 1.143 229 D CA -0.056 53.909 54.000 -0.058 0.000 1.010 229 D CB 0.572 41.281 40.800 -0.152 0.000 1.068 229 D HN -0.076 nan 8.370 nan 0.000 0.511 230 L N 2.002 123.235 121.223 0.017 0.000 2.093 230 L HA -0.080 4.259 4.340 -0.000 0.000 0.208 230 L C 2.549 179.465 176.870 0.077 0.000 1.085 230 L CA 1.603 56.426 54.840 -0.028 0.000 0.755 230 L CB -1.323 40.639 42.059 -0.161 0.000 0.904 230 L HN 0.502 nan 8.230 nan 0.000 0.435 231 T N -5.414 109.189 114.554 0.082 0.000 3.148 231 T HA -0.067 4.283 4.350 -0.000 0.000 0.253 231 T C 1.116 175.807 174.700 -0.015 0.000 1.134 231 T CA 0.309 62.440 62.100 0.052 0.000 1.051 231 T CB -1.148 67.762 68.868 0.070 0.000 0.959 231 T HN 0.293 nan 8.240 nan 0.000 0.525 232 C N 3.246 122.541 119.300 -0.009 0.000 4.028 232 C HA -0.130 4.330 4.460 -0.000 0.000 0.300 232 C C 1.240 176.207 174.990 -0.039 0.000 1.399 232 C CA 0.661 59.656 59.018 -0.040 0.000 2.051 232 C CB -2.975 24.731 27.740 -0.056 0.000 1.318 232 C HN 0.955 nan 8.230 nan 0.000 0.696 233 N N -1.055 117.650 118.700 0.007 0.000 2.187 233 N HA 0.133 4.873 4.740 -0.000 0.000 0.212 233 N C 0.239 175.835 175.510 0.143 0.000 1.152 233 N CA 0.629 53.711 53.050 0.054 0.000 0.872 233 N CB 0.042 38.556 38.487 0.046 0.000 1.025 233 N HN 0.543 nan 8.380 nan 0.000 0.514 234 D N -1.193 119.251 120.400 0.073 0.000 3.079 234 D HA -0.208 4.432 4.640 -0.000 0.000 0.214 234 D C -1.081 175.279 176.300 0.100 0.000 1.145 234 D CA 1.038 55.071 54.000 0.055 0.000 0.958 234 D CB -1.463 39.338 40.800 0.002 0.000 1.117 234 D HN 0.414 nan 8.370 nan 0.000 0.416 235 Y N -0.679 119.673 120.300 0.087 0.000 2.598 235 Y HA 0.592 5.142 4.550 -0.000 0.000 0.340 235 Y C 0.638 176.610 175.900 0.120 0.000 1.038 235 Y CA -1.048 57.122 58.100 0.116 0.000 1.100 235 Y CB 1.327 39.839 38.460 0.086 0.000 1.281 235 Y HN -0.211 nan 8.280 nan 0.000 0.488 236 I N 2.227 122.970 120.570 0.288 0.000 2.382 236 I HA 0.228 4.397 4.170 -0.000 0.000 0.285 236 I C -0.073 176.202 176.117 0.265 0.000 1.007 236 I CA -0.673 60.724 61.300 0.162 0.000 1.142 236 I CB 0.963 38.883 38.000 -0.132 0.000 1.289 236 I HN 0.670 nan 8.210 nan 0.000 0.453 237 S N 4.675 120.520 115.700 0.242 0.000 2.614 237 S HA 0.195 4.665 4.470 -0.000 0.000 0.265 237 S C 1.316 175.895 174.600 -0.035 0.000 1.303 237 S CA -0.546 57.773 58.200 0.199 0.000 1.000 237 S CB 2.006 65.335 63.200 0.214 0.000 0.935 237 S HN 0.444 nan 8.310 nan 0.000 0.551 238 V N 1.326 121.014 119.914 -0.377 0.000 2.453 238 V HA -0.160 3.960 4.120 -0.000 0.000 0.252 238 V C 1.683 177.388 176.094 -0.649 0.000 1.068 238 V CA 2.468 64.229 62.300 -0.898 0.000 1.070 238 V CB -1.055 30.216 31.823 -0.920 0.000 0.664 238 V HN 0.881 nan 8.190 nan 0.000 0.461 239 F N 1.191 120.708 119.950 -0.722 0.000 2.163 239 F HA -0.063 4.464 4.527 -0.000 0.000 0.297 239 F C 2.255 177.970 175.800 -0.142 0.000 1.094 239 F CA 2.107 59.788 58.000 -0.532 0.000 1.290 239 F CB -0.263 38.487 39.000 -0.416 0.000 1.017 239 F HN 0.249 nan 8.300 nan 0.000 0.483 240 E N -0.396 119.887 120.200 0.138 0.000 2.153 240 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 240 E C 1.980 178.633 176.600 0.089 0.000 0.988 240 E CA 1.456 57.914 56.400 0.098 0.000 0.811 240 E CB -0.454 29.346 29.700 0.165 0.000 0.746 240 E HN 0.533 nan 8.360 nan 0.000 0.466 241 F N 2.048 121.979 119.950 -0.032 0.000 2.128 241 F HA -0.144 4.383 4.527 -0.000 0.000 0.295 241 F C 1.871 177.776 175.800 0.176 0.000 1.100 241 F CA 1.737 59.822 58.000 0.140 0.000 1.260 241 F CB -0.269 38.832 39.000 0.169 0.000 1.009 241 F HN -0.105 nan 8.300 nan 0.000 0.476 242 D N 0.602 120.934 120.400 -0.113 0.000 2.126 242 D HA -0.258 4.382 4.640 -0.000 0.000 0.190 242 D C 2.288 178.487 176.300 -0.168 0.000 1.001 242 D CA 2.375 56.294 54.000 -0.135 0.000 0.841 242 D CB -0.382 40.446 40.800 0.047 0.000 0.949 242 D HN 0.414 nan 8.370 nan 0.000 0.446 243 I N -0.377 120.065 120.570 -0.213 0.000 2.118 243 I HA -0.253 3.917 4.170 -0.000 0.000 0.241 243 I C 2.246 178.341 176.117 -0.037 0.000 1.070 243 I CA 1.100 62.295 61.300 -0.174 0.000 1.327 243 I CB -0.607 37.275 38.000 -0.197 0.000 1.034 243 I HN 0.118 nan 8.210 nan 0.000 0.405 244 F N 2.369 122.275 119.950 -0.072 0.000 2.146 244 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 244 F C 2.763 178.623 175.800 0.100 0.000 1.096 244 F CA 2.051 60.115 58.000 0.106 0.000 1.275 244 F CB -0.601 38.504 39.000 0.176 0.000 1.008 244 F HN 0.101 nan 8.300 nan 0.000 0.480 245 T N -1.870 112.664 114.554 -0.034 0.000 3.072 245 T HA -0.028 4.322 4.350 -0.000 0.000 0.266 245 T C 2.046 176.704 174.700 -0.071 0.000 1.127 245 T CA 0.645 62.701 62.100 -0.073 0.000 1.107 245 T CB -0.372 68.409 68.868 -0.145 0.000 0.910 245 T HN 0.307 nan 8.240 nan 0.000 0.513 246 R N 0.380 120.811 120.500 -0.116 0.000 2.064 246 R HA 0.289 4.629 4.340 -0.000 0.000 0.221 246 R C 2.502 178.719 176.300 -0.138 0.000 1.136 246 R CA 0.682 56.719 56.100 -0.104 0.000 0.980 246 R CB -0.502 29.723 30.300 -0.125 0.000 0.876 246 R HN 0.365 nan 8.270 nan 0.000 0.437 247 L N -0.251 120.794 121.223 -0.298 0.000 2.043 247 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 247 L C 1.344 177.959 176.870 -0.425 0.000 1.075 247 L CA 1.608 56.146 54.840 -0.503 0.000 0.752 247 L CB -0.230 41.217 42.059 -1.020 0.000 0.891 247 L HN 0.145 nan 8.230 nan 0.000 0.432 248 F N -1.028 118.898 119.950 -0.040 0.000 2.688 248 F HA 0.147 4.674 4.527 -0.000 0.000 0.310 248 F C 1.178 176.931 175.800 -0.079 0.000 1.098 248 F CA -1.023 56.932 58.000 -0.075 0.000 1.228 248 F CB -0.277 38.499 39.000 -0.373 0.000 1.042 248 F HN 0.105 nan 8.300 nan 0.000 0.557 249 Q N 2.725 122.551 119.800 0.042 0.000 2.450 249 Q HA 0.071 4.411 4.340 -0.000 0.000 0.294 249 Q C -2.468 173.540 176.000 0.013 0.000 1.129 249 Q CA -1.299 54.535 55.803 0.053 0.000 0.970 249 Q CB -0.382 28.385 28.738 0.049 0.000 1.294 249 Q HN 0.051 nan 8.270 nan 0.000 0.453 250 P HA -0.120 nan 4.420 nan 0.000 0.274 250 P C -0.209 177.148 177.300 0.096 0.000 1.246 250 P CA -0.419 62.708 63.100 0.045 0.000 0.795 250 P CB 0.405 32.110 31.700 0.009 0.000 1.006 251 W N 2.358 123.663 121.300 0.009 0.000 2.374 251 W HA -0.175 4.485 4.660 -0.000 0.000 0.288 251 W C 1.804 178.386 176.519 0.105 0.000 1.218 251 W CA 2.285 59.666 57.345 0.061 0.000 1.245 251 W CB -0.593 28.940 29.460 0.122 0.000 1.126 251 W HN 0.448 nan 8.180 nan 0.000 0.545 252 S N 0.709 116.504 115.700 0.158 0.000 2.382 252 S HA -0.188 4.282 4.470 -0.000 0.000 0.228 252 S C 1.451 176.039 174.600 -0.019 0.000 1.027 252 S CA 1.564 59.821 58.200 0.095 0.000 0.991 252 S CB -0.994 62.270 63.200 0.108 0.000 0.823 252 S HN 0.204 nan 8.310 nan 0.000 0.469 253 S N 1.048 116.680 115.700 -0.113 0.000 2.484 253 S HA 0.433 4.903 4.470 -0.000 0.000 0.242 253 S C 0.840 175.268 174.600 -0.286 0.000 1.158 253 S CA -0.404 57.692 58.200 -0.174 0.000 1.162 253 S CB 0.210 63.318 63.200 -0.155 0.000 0.850 253 S HN 0.328 nan 8.310 nan 0.000 0.477 254 L N 1.793 122.693 121.223 -0.539 0.000 1.965 254 L HA -0.140 4.200 4.340 -0.000 0.000 0.226 254 L C 1.978 178.699 176.870 -0.248 0.000 1.083 254 L CA 2.095 56.642 54.840 -0.489 0.000 0.790 254 L CB -0.603 40.915 42.059 -0.903 0.000 0.898 254 L HN 0.528 nan 8.230 nan 0.000 0.439 255 L N -1.098 119.962 121.223 -0.271 0.000 2.291 255 L HA -0.124 4.216 4.340 -0.000 0.000 0.214 255 L C 2.634 179.609 176.870 0.176 0.000 1.120 255 L CA 1.001 55.880 54.840 0.066 0.000 0.799 255 L CB -0.528 41.566 42.059 0.059 0.000 0.925 255 L HN 0.370 nan 8.230 nan 0.000 0.446 256 R N 1.036 121.562 120.500 0.043 0.000 2.075 256 R HA -0.133 4.207 4.340 -0.000 0.000 0.232 256 R C 1.966 178.348 176.300 0.137 0.000 1.126 256 R CA 1.661 57.803 56.100 0.070 0.000 0.963 256 R CB -0.467 29.842 30.300 0.015 0.000 0.858 256 R HN 0.303 nan 8.270 nan 0.000 0.435 257 N N 0.127 118.893 118.700 0.111 0.000 2.061 257 N HA -0.227 4.513 4.740 -0.000 0.000 0.193 257 N C 1.470 177.189 175.510 0.348 0.000 1.030 257 N CA 1.691 54.911 53.050 0.285 0.000 0.856 257 N CB -0.914 37.688 38.487 0.191 0.000 1.023 257 N HN 0.440 nan 8.380 nan 0.000 0.424 258 W N 2.861 124.145 121.300 -0.027 0.000 2.335 258 W HA -0.044 4.616 4.660 -0.000 0.000 0.311 258 W C 1.928 178.351 176.519 -0.159 0.000 1.213 258 W CA 1.155 58.285 57.345 -0.359 0.000 1.274 258 W CB -0.567 28.545 29.460 -0.581 0.000 1.148 258 W HN -0.005 nan 8.180 nan 0.000 0.498 259 N N 0.298 118.864 118.700 -0.223 0.000 2.036 259 N HA -0.223 4.517 4.740 -0.000 0.000 0.195 259 N C 1.901 177.264 175.510 -0.244 0.000 1.037 259 N CA 2.736 55.533 53.050 -0.422 0.000 0.855 259 N CB -0.938 37.450 38.487 -0.165 0.000 1.033 259 N HN 0.348 nan 8.380 nan 0.000 0.423 260 S N 0.214 115.893 115.700 -0.036 0.000 2.447 260 S HA 0.017 4.487 4.470 -0.000 0.000 0.233 260 S C 2.048 176.651 174.600 0.005 0.000 1.006 260 S CA 0.583 58.776 58.200 -0.010 0.000 0.957 260 S CB -0.227 62.986 63.200 0.021 0.000 0.773 260 S HN 0.234 nan 8.310 nan 0.000 0.507 261 L N -0.200 121.038 121.223 0.025 0.000 2.388 261 L HA 0.441 4.781 4.340 -0.000 0.000 0.209 261 L C 2.656 179.488 176.870 -0.064 0.000 1.061 261 L CA 0.807 55.689 54.840 0.070 0.000 0.834 261 L CB -0.277 41.845 42.059 0.105 0.000 1.029 261 L HN 0.409 nan 8.230 nan 0.000 0.473 262 A N -1.191 121.416 122.820 -0.355 0.000 2.070 262 A HA 0.182 4.501 4.320 -0.000 0.000 0.202 262 A C 1.969 179.185 177.584 -0.614 0.000 1.277 262 A CA 0.311 51.777 52.037 -0.952 0.000 0.872 262 A CB 0.070 18.664 19.000 -0.677 0.000 0.933 262 A HN 0.049 nan 8.150 nan 0.000 0.475 263 V N 0.196 119.740 119.914 -0.617 0.000 2.492 263 V HA -0.046 4.074 4.120 -0.000 0.000 0.241 263 V C 2.218 178.172 176.094 -0.233 0.000 1.041 263 V CA 2.149 64.144 62.300 -0.509 0.000 1.057 263 V CB 0.003 31.351 31.823 -0.793 0.000 0.711 263 V HN 0.709 nan 8.190 nan 0.000 0.468 264 T N -3.154 111.296 114.554 -0.173 0.000 3.215 264 T HA 0.240 4.590 4.350 -0.000 0.000 0.271 264 T C 0.039 174.717 174.700 -0.037 0.000 1.012 264 T CA -0.165 61.879 62.100 -0.094 0.000 0.899 264 T CB -0.543 68.261 68.868 -0.106 0.000 1.089 264 T HN 0.522 nan 8.240 nan 0.000 0.552 265 H N 1.100 120.133 119.070 -0.063 0.000 2.539 265 H HA 0.425 4.981 4.556 -0.000 0.000 0.332 265 H C -2.302 173.000 175.328 -0.044 0.000 1.031 265 H CA -2.325 53.709 56.048 -0.023 0.000 1.206 265 H CB 2.269 32.068 29.762 0.061 0.000 1.446 265 H HN -0.111 nan 8.280 nan 0.000 0.496 266 P HA 0.065 nan 4.420 nan 0.000 0.241 266 P C 1.244 178.533 177.300 -0.019 0.000 1.191 266 P CA 0.665 63.797 63.100 0.053 0.000 0.771 266 P CB 0.495 32.187 31.700 -0.014 0.000 0.929 267 G N -1.500 107.348 108.800 0.079 0.000 2.813 267 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.209 267 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.209 267 G C 0.030 174.319 174.900 -1.019 0.000 1.150 267 G CA -0.039 44.742 45.100 -0.532 0.000 0.785 267 G HN 0.211 nan 8.290 nan 0.000 0.535 268 Y N 1.686 121.476 120.300 -0.849 0.000 2.605 268 Y HA 0.234 4.783 4.550 -0.000 0.000 0.336 268 Y C 1.258 176.955 175.900 -0.338 0.000 1.111 268 Y CA -0.436 57.252 58.100 -0.687 0.000 1.422 268 Y CB 0.682 38.997 38.460 -0.241 0.000 1.193 268 Y HN -0.024 nan 8.280 nan 0.000 0.526 269 M N 5.390 124.606 119.600 -0.639 0.000 2.333 269 M HA 0.269 4.749 4.480 -0.000 0.000 0.257 269 M C 1.106 177.116 176.300 -0.484 0.000 1.078 269 M CA 0.686 55.728 55.300 -0.429 0.000 1.005 269 M CB -1.063 31.398 32.600 -0.232 0.000 1.444 269 M HN 0.849 nan 8.290 nan 0.000 0.496 270 A N 0.784 123.058 122.820 -0.911 0.000 5.691 270 A HA -0.263 4.057 4.320 -0.000 0.000 0.271 270 A C -0.326 177.058 177.584 -0.333 0.000 2.133 270 A CA 0.317 52.006 52.037 -0.580 0.000 0.713 270 A CB -1.740 17.110 19.000 -0.250 0.000 1.115 270 A HN 0.346 nan 8.150 nan 0.000 0.356 271 F N -0.458 119.486 119.950 -0.010 0.000 2.456 271 F HA 0.601 5.128 4.527 -0.000 0.000 0.358 271 F C 0.491 176.307 175.800 0.026 0.000 1.095 271 F CA 0.433 58.458 58.000 0.043 0.000 1.216 271 F CB 1.055 40.113 39.000 0.097 0.000 1.125 271 F HN 0.623 nan 8.300 nan 0.000 0.549 272 L N 1.795 123.142 121.223 0.207 0.000 2.653 272 L HA 0.372 4.711 4.340 -0.000 0.000 0.257 272 L C -0.270 176.689 176.870 0.148 0.000 0.969 272 L CA -0.391 54.529 54.840 0.133 0.000 0.869 272 L CB 2.354 44.451 42.059 0.064 0.000 1.439 272 L HN 0.464 nan 8.230 nan 0.000 0.414 273 T N 0.247 114.878 114.554 0.129 0.000 2.849 273 T HA 0.133 4.483 4.350 -0.000 0.000 0.284 273 T C 0.614 175.413 174.700 0.165 0.000 1.004 273 T CA 0.296 62.482 62.100 0.143 0.000 1.021 273 T CB 0.518 69.455 68.868 0.115 0.000 1.013 273 T HN 0.531 nan 8.240 nan 0.000 0.527 274 Y N 1.275 121.612 120.300 0.061 0.000 2.224 274 Y HA -0.164 4.386 4.550 -0.000 0.000 0.289 274 Y C 1.910 177.839 175.900 0.047 0.000 1.146 274 Y CA 1.795 59.929 58.100 0.057 0.000 1.182 274 Y CB -0.129 38.361 38.460 0.050 0.000 0.983 274 Y HN 0.600 nan 8.280 nan 0.000 0.524 275 D N 0.141 120.668 120.400 0.212 0.000 2.149 275 D HA -0.127 4.513 4.640 -0.000 0.000 0.201 275 D C 1.875 178.188 176.300 0.022 0.000 0.972 275 D CA 1.570 55.633 54.000 0.106 0.000 0.835 275 D CB -0.156 40.723 40.800 0.132 0.000 0.966 275 D HN 0.567 nan 8.370 nan 0.000 0.476 276 E N -0.088 120.135 120.200 0.039 0.000 2.274 276 E HA -0.064 4.286 4.350 -0.000 0.000 0.194 276 E C 2.143 178.743 176.600 -0.000 0.000 0.996 276 E CA 0.160 56.572 56.400 0.021 0.000 0.840 276 E CB 0.301 30.025 29.700 0.039 0.000 0.772 276 E HN 0.060 nan 8.360 nan 0.000 0.491 277 V N 1.375 121.279 119.914 -0.016 0.000 2.343 277 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 277 V C 1.968 178.019 176.094 -0.071 0.000 1.051 277 V CA 1.776 64.055 62.300 -0.036 0.000 1.036 277 V CB -0.318 31.477 31.823 -0.046 0.000 0.654 277 V HN 0.172 nan 8.190 nan 0.000 0.451 278 K N 0.570 120.885 120.400 -0.142 0.000 2.103 278 K HA 0.027 4.347 4.320 -0.000 0.000 0.204 278 K C 2.024 178.584 176.600 -0.067 0.000 1.052 278 K CA 1.291 57.494 56.287 -0.140 0.000 0.945 278 K CB -0.349 32.036 32.500 -0.192 0.000 0.722 278 K HN 0.446 nan 8.250 nan 0.000 0.443 279 A N 1.047 123.838 122.820 -0.048 0.000 2.235 279 A HA -0.036 4.284 4.320 -0.000 0.000 0.208 279 A C 1.812 179.375 177.584 -0.035 0.000 1.172 279 A CA 0.665 52.681 52.037 -0.035 0.000 0.786 279 A CB -0.227 18.761 19.000 -0.020 0.000 0.804 279 A HN 0.175 nan 8.150 nan 0.000 0.479 280 R N -0.986 119.502 120.500 -0.019 0.000 2.243 280 R HA 0.261 4.601 4.340 -0.000 0.000 0.193 280 R C 1.112 177.428 176.300 0.028 0.000 0.933 280 R CA 0.128 56.225 56.100 -0.005 0.000 1.105 280 R CB -0.073 30.244 30.300 0.028 0.000 1.169 280 R HN 0.436 nan 8.270 nan 0.000 0.599 281 L N 1.738 123.018 121.223 0.095 0.000 2.549 281 L HA -0.058 4.282 4.340 -0.000 0.000 0.229 281 L C 2.065 178.974 176.870 0.064 0.000 1.158 281 L CA 0.539 55.506 54.840 0.211 0.000 0.842 281 L CB -0.184 41.979 42.059 0.173 0.000 0.952 281 L HN 0.207 nan 8.230 nan 0.000 0.452 282 Q N 1.013 120.782 119.800 -0.052 0.000 2.297 282 Q HA -0.109 4.231 4.340 -0.000 0.000 0.204 282 Q C 1.342 177.260 176.000 -0.135 0.000 0.962 282 Q CA 1.112 56.869 55.803 -0.077 0.000 0.879 282 Q CB 0.167 28.860 28.738 -0.074 0.000 0.947 282 Q HN 0.249 nan 8.270 nan 0.000 0.462 283 K N -0.406 119.825 120.400 -0.280 0.000 2.627 283 K HA 0.077 4.397 4.320 -0.000 0.000 0.212 283 K C -0.471 175.727 176.600 -0.670 0.000 1.041 283 K CA 0.071 56.086 56.287 -0.452 0.000 1.205 283 K CB -0.006 32.131 32.500 -0.605 0.000 0.936 283 K HN 0.142 nan 8.250 nan 0.000 0.489 284 F N -1.015 118.954 119.950 0.033 0.000 3.051 284 F HA 0.222 4.749 4.527 -0.000 0.000 0.341 284 F C 1.253 177.079 175.800 0.043 0.000 1.227 284 F CA -1.196 56.842 58.000 0.062 0.000 1.030 284 F CB -0.464 38.589 39.000 0.089 0.000 1.381 284 F HN -0.096 nan 8.300 nan 0.000 0.507 285 I N 0.375 120.991 120.570 0.077 0.000 2.315 285 I HA -0.261 3.909 4.170 -0.000 0.000 0.251 285 I C 1.731 177.797 176.117 -0.085 0.000 1.125 285 I CA 1.870 63.142 61.300 -0.046 0.000 1.392 285 I CB -0.096 37.784 38.000 -0.199 0.000 1.065 285 I HN 0.114 nan 8.210 nan 0.000 0.424 286 H N 2.125 121.253 119.070 0.097 0.000 2.933 286 H HA 0.227 4.783 4.556 -0.000 0.000 0.306 286 H C 0.106 175.511 175.328 0.130 0.000 1.142 286 H CA 0.272 56.375 56.048 0.092 0.000 1.193 286 H CB -0.277 29.520 29.762 0.060 0.000 1.330 286 H HN 0.295 nan 8.280 nan 0.000 0.585 287 K N 0.868 121.417 120.400 0.248 0.000 3.429 287 K HA 0.163 4.483 4.320 -0.000 0.000 0.166 287 K C -3.012 173.770 176.600 0.303 0.000 1.079 287 K CA -1.660 54.788 56.287 0.269 0.000 0.750 287 K CB 1.109 33.789 32.500 0.299 0.000 0.883 287 K HN 0.000 nan 8.250 nan 0.000 0.549 288 P HA -0.182 nan 4.420 nan 0.000 0.246 288 P C 0.520 177.961 177.300 0.235 0.000 1.092 288 P CA 2.039 65.256 63.100 0.195 0.000 0.795 288 P CB -0.054 31.736 31.700 0.149 0.000 0.700 289 G N 1.880 110.811 108.800 0.218 0.000 2.131 289 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.223 289 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.223 289 G C 0.277 175.316 174.900 0.233 0.000 0.990 289 G CA -0.169 45.037 45.100 0.176 0.000 0.671 289 G HN 0.544 nan 8.290 nan 0.000 0.521 290 S N 0.467 116.359 115.700 0.320 0.000 2.515 290 S HA 0.506 4.976 4.470 -0.000 0.000 0.285 290 S C -0.041 174.752 174.600 0.321 0.000 1.265 290 S CA 0.557 58.879 58.200 0.203 0.000 1.079 290 S CB 0.170 63.356 63.200 -0.022 0.000 0.877 290 S HN 1.136 nan 8.310 nan 0.000 0.493 291 Y N 2.008 122.384 120.300 0.127 0.000 2.545 291 Y HA 0.841 5.391 4.550 -0.000 0.000 0.348 291 Y C -0.704 175.240 175.900 0.074 0.000 1.002 291 Y CA -1.841 56.350 58.100 0.152 0.000 1.039 291 Y CB 0.912 39.476 38.460 0.175 0.000 1.271 291 Y HN 0.566 nan 8.280 nan 0.000 0.467 292 I N 1.017 121.582 120.570 -0.007 0.000 2.934 292 I HA 0.854 5.024 4.170 -0.000 0.000 0.306 292 I C -1.625 174.534 176.117 0.070 0.000 1.110 292 I CA -1.275 59.928 61.300 -0.162 0.000 1.019 292 I CB 2.606 40.533 38.000 -0.122 0.000 1.227 292 I HN 0.748 nan 8.210 nan 0.000 0.434 293 F N 1.824 121.750 119.950 -0.040 0.000 2.593 293 F HA 0.915 5.442 4.527 -0.000 0.000 0.320 293 F C -0.625 175.236 175.800 0.102 0.000 1.060 293 F CA -0.903 57.107 58.000 0.017 0.000 0.940 293 F CB 1.575 40.525 39.000 -0.083 0.000 1.268 293 F HN 0.825 nan 8.300 nan 0.000 0.475 294 R N 1.798 122.570 120.500 0.453 0.000 2.663 294 R HA 0.739 5.079 4.340 -0.000 0.000 0.267 294 R C -2.350 174.069 176.300 0.200 0.000 1.038 294 R CA -0.979 55.249 56.100 0.214 0.000 0.886 294 R CB 1.469 31.827 30.300 0.096 0.000 1.249 294 R HN 0.849 nan 8.270 nan 0.000 0.463 295 L N 0.857 121.999 121.223 -0.136 0.000 2.387 295 L HA 0.651 4.991 4.340 -0.000 0.000 0.266 295 L C -0.005 176.756 176.870 -0.183 0.000 1.059 295 L CA -1.059 53.528 54.840 -0.421 0.000 0.801 295 L CB 1.863 43.266 42.059 -1.092 0.000 1.223 295 L HN 0.767 nan 8.230 nan 0.000 0.456 296 S N -0.995 114.713 115.700 0.014 0.000 2.594 296 S HA 0.222 4.692 4.470 -0.000 0.000 0.296 296 S C 0.623 175.485 174.600 0.437 0.000 1.124 296 S CA -0.962 57.388 58.200 0.251 0.000 1.011 296 S CB 1.148 64.438 63.200 0.150 0.000 1.016 296 S HN 0.782 nan 8.310 nan 0.000 0.485 297 C N 2.866 122.442 119.300 0.461 0.000 2.432 297 C HA 0.073 4.533 4.460 -0.000 0.000 0.282 297 C C 2.388 177.513 174.990 0.225 0.000 1.388 297 C CA 1.091 60.292 59.018 0.305 0.000 1.777 297 C CB -2.169 25.589 27.740 0.029 0.000 1.882 297 C HN 0.929 nan 8.230 nan 0.000 0.520 298 T N -2.885 111.781 114.554 0.188 0.000 3.081 298 T HA 0.181 4.531 4.350 -0.000 0.000 0.255 298 T C 0.918 175.701 174.700 0.138 0.000 1.113 298 T CA 0.260 62.446 62.100 0.144 0.000 1.082 298 T CB -0.290 68.643 68.868 0.109 0.000 0.939 298 T HN 0.601 nan 8.240 nan 0.000 0.506 299 R N 1.013 121.601 120.500 0.148 0.000 2.651 299 R HA 0.481 4.821 4.340 -0.000 0.000 0.282 299 R C -0.809 175.549 176.300 0.098 0.000 1.565 299 R CA -0.323 55.841 56.100 0.106 0.000 1.661 299 R CB 0.412 30.755 30.300 0.072 0.000 1.189 299 R HN 0.336 nan 8.270 nan 0.000 0.621 300 L N 0.587 121.890 121.223 0.134 0.000 2.456 300 L HA 0.223 4.563 4.340 -0.000 0.000 0.272 300 L C 1.307 178.157 176.870 -0.035 0.000 1.189 300 L CA 0.723 55.628 54.840 0.107 0.000 0.846 300 L CB 0.866 43.031 42.059 0.177 0.000 1.111 300 L HN 0.867 nan 8.230 nan 0.000 0.475 301 G N 1.975 110.694 108.800 -0.136 0.000 2.141 301 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.231 301 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.231 301 G C -0.002 174.754 174.900 -0.239 0.000 0.984 301 G CA -0.372 44.601 45.100 -0.212 0.000 0.660 301 G HN 0.595 nan 8.290 nan 0.000 0.525 302 Q N -1.371 118.281 119.800 -0.246 0.000 2.394 302 Q HA 0.574 4.914 4.340 -0.000 0.000 0.273 302 Q C -0.874 174.980 176.000 -0.243 0.000 1.089 302 Q CA -0.890 54.808 55.803 -0.175 0.000 0.812 302 Q CB 1.828 30.536 28.738 -0.050 0.000 1.353 302 Q HN 0.316 nan 8.270 nan 0.000 0.438 303 W N 0.632 121.898 121.300 -0.056 0.000 2.449 303 W HA 0.649 5.309 4.660 -0.000 0.000 0.331 303 W C -0.154 176.357 176.519 -0.014 0.000 1.119 303 W CA -0.416 56.905 57.345 -0.040 0.000 1.240 303 W CB 1.533 30.939 29.460 -0.090 0.000 1.251 303 W HN 0.630 nan 8.180 nan 0.000 0.576 304 A N 3.098 126.114 122.820 0.327 0.000 2.413 304 A HA 0.874 5.194 4.320 -0.000 0.000 0.307 304 A C -1.454 176.265 177.584 0.224 0.000 1.087 304 A CA -0.756 51.406 52.037 0.209 0.000 0.750 304 A CB 1.061 20.163 19.000 0.169 0.000 1.296 304 A HN 0.588 nan 8.150 nan 0.000 0.423 305 I N 1.330 121.988 120.570 0.147 0.000 2.466 305 I HA 0.527 4.696 4.170 -0.000 0.000 0.289 305 I C 0.665 176.902 176.117 0.200 0.000 1.026 305 I CA -0.342 61.035 61.300 0.129 0.000 1.078 305 I CB 2.292 40.244 38.000 -0.079 0.000 1.249 305 I HN 0.767 nan 8.210 nan 0.000 0.429 306 G N 4.730 113.671 108.800 0.234 0.000 2.461 306 G HA2 0.730 4.690 3.960 -0.000 0.000 0.329 306 G HA3 0.730 4.690 3.960 -0.000 0.000 0.329 306 G C -1.670 173.512 174.900 0.469 0.000 1.170 306 G CA -0.300 44.974 45.100 0.289 0.000 0.935 306 G HN 0.639 nan 8.290 nan 0.000 0.492 307 Y N -1.951 118.456 120.300 0.179 0.000 2.527 307 Y HA 0.474 5.023 4.550 -0.000 0.000 0.328 307 Y C -1.195 174.825 175.900 0.200 0.000 1.216 307 Y CA -1.823 56.431 58.100 0.258 0.000 1.152 307 Y CB 0.224 38.920 38.460 0.394 0.000 1.342 307 Y HN 0.570 nan 8.280 nan 0.000 0.465 308 V N 2.487 122.481 119.914 0.132 0.000 2.465 308 V HA 0.401 4.521 4.120 -0.000 0.000 0.279 308 V C 0.905 177.018 176.094 0.031 0.000 1.045 308 V CA 0.192 62.504 62.300 0.019 0.000 0.938 308 V CB 1.041 32.943 31.823 0.131 0.000 0.986 308 V HN 1.101 nan 8.190 nan 0.000 0.467 309 T N 0.503 115.032 114.554 -0.042 0.000 3.010 309 T HA 0.420 4.770 4.350 -0.000 0.000 0.252 309 T C 1.117 175.861 174.700 0.073 0.000 1.047 309 T CA 1.197 63.305 62.100 0.014 0.000 1.140 309 T CB 0.482 69.316 68.868 -0.056 0.000 0.885 309 T HN 1.629 nan 8.240 nan 0.000 0.464 310 A N 1.326 124.179 122.820 0.054 0.000 2.137 310 A HA -0.159 4.161 4.320 -0.000 0.000 0.199 310 A C 1.297 178.904 177.584 0.039 0.000 0.864 310 A CA 0.814 52.882 52.037 0.051 0.000 1.429 310 A CB -1.871 17.153 19.000 0.040 0.000 1.284 310 A HN 0.415 nan 8.150 nan 0.000 0.671 311 D N 1.479 121.898 120.400 0.031 0.000 2.393 311 D HA 0.172 4.812 4.640 -0.000 0.000 0.220 311 D C 1.393 177.698 176.300 0.008 0.000 0.974 311 D CA 2.479 56.491 54.000 0.020 0.000 0.931 311 D CB -0.782 40.029 40.800 0.017 0.000 0.889 311 D HN 1.952 nan 8.370 nan 0.000 0.512 312 G N 0.465 109.269 108.800 0.007 0.000 2.225 312 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.264 312 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.264 312 G C -0.096 174.780 174.900 -0.039 0.000 1.060 312 G CA 0.239 45.332 45.100 -0.012 0.000 0.833 312 G HN 0.441 nan 8.290 nan 0.000 0.498 313 N N -0.956 117.714 118.700 -0.050 0.000 2.417 313 N HA 0.660 5.400 4.740 -0.000 0.000 0.300 313 N C 0.256 175.690 175.510 -0.126 0.000 1.102 313 N CA -0.711 52.295 53.050 -0.073 0.000 0.886 313 N CB 1.157 39.611 38.487 -0.055 0.000 1.203 313 N HN 0.190 nan 8.380 nan 0.000 0.496 314 I N 3.047 123.551 120.570 -0.110 0.000 2.322 314 I HA 0.210 4.380 4.170 -0.000 0.000 0.292 314 I C -0.391 175.632 176.117 -0.156 0.000 1.060 314 I CA -0.103 61.114 61.300 -0.137 0.000 1.309 314 I CB 0.065 38.006 38.000 -0.098 0.000 1.415 314 I HN 0.253 nan 8.210 nan 0.000 0.492 315 L N 6.442 127.514 121.223 -0.251 0.000 2.286 315 L HA 0.619 4.958 4.340 -0.000 0.000 0.265 315 L C -0.550 176.378 176.870 0.097 0.000 1.012 315 L CA -0.918 53.864 54.840 -0.097 0.000 0.818 315 L CB 1.861 43.833 42.059 -0.145 0.000 1.337 315 L HN 0.508 nan 8.230 nan 0.000 0.438 316 Q N 0.477 120.413 119.800 0.227 0.000 2.268 316 Q HA 0.451 4.791 4.340 -0.000 0.000 0.266 316 Q C -1.312 174.819 176.000 0.219 0.000 1.006 316 Q CA -0.587 55.370 55.803 0.255 0.000 0.824 316 Q CB 2.582 31.441 28.738 0.203 0.000 1.306 316 Q HN 0.661 nan 8.270 nan 0.000 0.424 317 T N 0.242 114.889 114.554 0.156 0.000 2.797 317 T HA 0.738 5.088 4.350 -0.000 0.000 0.267 317 T C 0.018 174.680 174.700 -0.064 0.000 0.986 317 T CA -0.740 61.362 62.100 0.002 0.000 0.999 317 T CB 0.959 69.751 68.868 -0.127 0.000 1.508 317 T HN 0.485 nan 8.240 nan 0.000 0.595 318 I N 1.507 121.947 120.570 -0.216 0.000 2.590 318 I HA 0.253 4.423 4.170 -0.000 0.000 0.283 318 I C -2.536 173.428 176.117 -0.255 0.000 1.154 318 I CA -2.091 59.124 61.300 -0.142 0.000 1.067 318 I CB 2.471 40.445 38.000 -0.043 0.000 1.243 318 I HN 0.370 nan 8.210 nan 0.000 0.451 319 P HA -0.139 nan 4.420 nan 0.000 0.091 319 P C 0.079 177.432 177.300 0.089 0.000 0.876 319 P CA 1.095 64.186 63.100 -0.014 0.000 0.944 319 P CB -0.814 30.968 31.700 0.136 0.000 1.605 320 H N -3.064 116.011 119.070 0.007 0.000 3.010 320 H HA -0.225 4.331 4.556 -0.000 0.000 0.272 320 H C 0.341 175.668 175.328 -0.001 0.000 1.151 320 H CA 0.521 56.567 56.048 -0.004 0.000 1.159 320 H CB -2.665 27.086 29.762 -0.018 0.000 1.295 320 H HN 0.438 nan 8.280 nan 0.000 0.344 321 N N 1.963 120.722 118.700 0.098 0.000 2.860 321 N HA -0.231 4.508 4.740 -0.000 0.000 0.284 321 N C 0.326 175.875 175.510 0.065 0.000 0.991 321 N CA 1.427 54.519 53.050 0.071 0.000 0.858 321 N CB 0.006 38.517 38.487 0.041 0.000 0.933 321 N HN 0.649 nan 8.380 nan 0.000 0.593 322 K N -1.102 119.344 120.400 0.078 0.000 2.349 322 K HA 0.621 4.941 4.320 -0.000 0.000 0.243 322 K C -3.059 173.573 176.600 0.053 0.000 1.058 322 K CA -2.007 54.308 56.287 0.047 0.000 0.871 322 K CB 1.171 33.686 32.500 0.024 0.000 1.337 322 K HN -0.274 nan 8.250 nan 0.000 0.469 323 P HA -0.076 nan 4.420 nan 0.000 0.269 323 P C 0.863 178.150 177.300 -0.021 0.000 1.217 323 P CA -0.298 62.822 63.100 0.032 0.000 0.783 323 P CB 0.353 32.075 31.700 0.037 0.000 0.898 324 L N 2.764 123.904 121.223 -0.138 0.000 1.989 324 L HA -0.183 4.157 4.340 -0.000 0.000 0.211 324 L C 2.255 178.946 176.870 -0.299 0.000 1.071 324 L CA 1.754 56.343 54.840 -0.419 0.000 0.749 324 L CB -1.491 39.913 42.059 -1.091 0.000 0.890 324 L HN 0.253 nan 8.230 nan 0.000 0.431 325 F N -0.145 119.612 119.950 -0.322 0.000 2.039 325 F HA -0.432 4.095 4.527 -0.000 0.000 0.296 325 F C 2.754 178.462 175.800 -0.152 0.000 1.119 325 F CA 2.459 60.337 58.000 -0.204 0.000 1.211 325 F CB -0.558 38.374 39.000 -0.114 0.000 0.956 325 F HN 0.219 nan 8.300 nan 0.000 0.496 326 Q N 0.147 120.044 119.800 0.161 0.000 2.045 326 Q HA -0.170 4.170 4.340 -0.000 0.000 0.206 326 Q C 2.171 178.158 176.000 -0.022 0.000 0.991 326 Q CA 2.090 57.935 55.803 0.069 0.000 0.851 326 Q CB -1.054 27.708 28.738 0.041 0.000 0.911 326 Q HN 0.465 nan 8.270 nan 0.000 0.418 327 A N -0.822 121.954 122.820 -0.074 0.000 2.209 327 A HA -0.006 4.313 4.320 -0.000 0.000 0.212 327 A C 1.918 179.459 177.584 -0.073 0.000 1.158 327 A CA 0.614 52.572 52.037 -0.132 0.000 0.742 327 A CB -0.343 18.579 19.000 -0.130 0.000 0.790 327 A HN 0.379 nan 8.150 nan 0.000 0.472 328 L N -1.126 120.024 121.223 -0.122 0.000 2.221 328 L HA 0.029 4.369 4.340 -0.000 0.000 0.202 328 L C 2.137 179.019 176.870 0.020 0.000 1.074 328 L CA 0.372 55.148 54.840 -0.107 0.000 0.795 328 L CB -0.444 41.444 42.059 -0.284 0.000 0.960 328 L HN 0.332 nan 8.230 nan 0.000 0.458 329 I N 0.202 120.754 120.570 -0.029 0.000 2.082 329 I HA -0.370 3.800 4.170 -0.000 0.000 0.221 329 I C 2.136 178.292 176.117 0.066 0.000 1.010 329 I CA 1.529 62.844 61.300 0.026 0.000 1.322 329 I CB -0.620 37.386 38.000 0.010 0.000 1.044 329 I HN 0.264 nan 8.210 nan 0.000 0.384 330 D N 1.129 121.532 120.400 0.006 0.000 2.633 330 D HA -0.299 4.341 4.640 -0.000 0.000 0.206 330 D C 1.967 178.230 176.300 -0.061 0.000 1.055 330 D CA 2.162 56.143 54.000 -0.032 0.000 0.903 330 D CB -1.297 39.454 40.800 -0.081 0.000 1.115 330 D HN 0.592 nan 8.370 nan 0.000 0.479 331 G N 0.677 109.392 108.800 -0.142 0.000 2.816 331 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.229 331 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.229 331 G C 1.508 176.216 174.900 -0.320 0.000 1.158 331 G CA 1.563 46.438 45.100 -0.375 0.000 0.761 331 G HN 0.331 nan 8.290 nan 0.000 0.636 332 F N 2.031 121.871 119.950 -0.184 0.000 2.043 332 F HA -0.207 4.320 4.527 -0.000 0.000 0.297 332 F C 3.018 178.707 175.800 -0.184 0.000 1.118 332 F CA 2.589 60.488 58.000 -0.169 0.000 1.202 332 F CB -0.279 38.662 39.000 -0.098 0.000 0.965 332 F HN 0.052 nan 8.300 nan 0.000 0.482 333 R N 0.293 120.866 120.500 0.121 0.000 2.103 333 R HA -0.205 4.135 4.340 -0.000 0.000 0.242 333 R C 1.772 177.954 176.300 -0.197 0.000 1.142 333 R CA 1.910 58.033 56.100 0.038 0.000 0.960 333 R CB -0.916 29.427 30.300 0.072 0.000 0.858 333 R HN 0.461 nan 8.270 nan 0.000 0.439 334 E N 0.227 120.280 120.200 -0.245 0.000 2.526 334 E HA 0.027 4.377 4.350 -0.000 0.000 0.198 334 E C 0.487 176.682 176.600 -0.674 0.000 1.091 334 E CA 0.271 56.439 56.400 -0.386 0.000 0.880 334 E CB -0.080 29.479 29.700 -0.234 0.000 0.873 334 E HN 0.410 nan 8.360 nan 0.000 0.527 335 G N 0.759 109.154 108.800 -0.674 0.000 2.101 335 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.247 335 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.247 335 G C 0.043 174.470 174.900 -0.788 0.000 0.740 335 G CA 0.338 44.985 45.100 -0.756 0.000 1.130 335 G HN 0.291 nan 8.290 nan 0.000 0.342 336 F N -0.428 119.174 119.950 -0.580 0.000 2.559 336 F HA 0.305 4.832 4.527 -0.000 0.000 0.286 336 F C 0.837 176.418 175.800 -0.365 0.000 1.108 336 F CA -0.083 57.620 58.000 -0.495 0.000 1.436 336 F CB 0.255 38.755 39.000 -0.834 0.000 1.130 336 F HN 0.310 nan 8.300 nan 0.000 0.584 337 Y N 1.173 121.328 120.300 -0.242 0.000 2.417 337 Y HA 0.505 5.055 4.550 -0.000 0.000 0.336 337 Y C 0.418 176.125 175.900 -0.322 0.000 0.961 337 Y CA -1.368 56.439 58.100 -0.488 0.000 1.215 337 Y CB 0.510 38.431 38.460 -0.898 0.000 1.120 337 Y HN -0.060 nan 8.280 nan 0.000 0.499 338 L N 1.064 122.290 121.223 0.005 0.000 2.658 338 L HA 0.304 4.644 4.340 -0.000 0.000 0.201 338 L C -0.636 176.162 176.870 -0.120 0.000 1.050 338 L CA 0.225 54.882 54.840 -0.305 0.000 0.893 338 L CB 0.612 42.015 42.059 -1.092 0.000 1.503 338 L HN 0.244 nan 8.230 nan 0.000 0.485 339 F N 2.408 122.554 119.950 0.327 0.000 2.363 339 F HA 0.352 4.878 4.527 -0.000 0.000 0.366 339 F C -2.270 173.471 175.800 -0.098 0.000 1.083 339 F CA -3.519 54.531 58.000 0.083 0.000 1.176 339 F CB -0.004 38.962 39.000 -0.058 0.000 1.432 339 F HN -0.163 nan 8.300 nan 0.000 0.482 340 P HA 0.053 nan 4.420 nan 0.000 0.268 340 P C 0.151 177.259 177.300 -0.320 0.000 1.282 340 P CA 0.520 63.326 63.100 -0.490 0.000 0.880 340 P CB 0.808 32.409 31.700 -0.166 0.000 0.971 341 D N 3.639 123.819 120.400 -0.365 0.000 3.068 341 D HA -0.183 4.457 4.640 -0.000 0.000 0.218 341 D C 1.106 177.149 176.300 -0.428 0.000 1.145 341 D CA 2.237 56.101 54.000 -0.227 0.000 0.896 341 D CB -1.527 39.213 40.800 -0.100 0.000 1.105 341 D HN 0.657 nan 8.370 nan 0.000 0.423 342 G N -1.100 107.298 108.800 -0.670 0.000 2.232 342 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.226 342 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.226 342 G C 0.350 175.033 174.900 -0.361 0.000 0.996 342 G CA 0.130 44.551 45.100 -1.131 0.000 0.626 342 G HN 0.538 nan 8.290 nan 0.000 0.509 343 R N 0.645 121.051 120.500 -0.156 0.000 2.590 343 R HA 0.260 4.600 4.340 -0.000 0.000 0.274 343 R C 1.070 177.393 176.300 0.037 0.000 1.061 343 R CA 0.564 56.634 56.100 -0.050 0.000 1.081 343 R CB 0.141 30.430 30.300 -0.019 0.000 0.984 343 R HN 0.484 nan 8.270 nan 0.000 0.448 344 N N 0.771 119.461 118.700 -0.017 0.000 2.354 344 N HA -0.143 4.597 4.740 -0.000 0.000 0.179 344 N C 0.232 175.876 175.510 0.223 0.000 1.021 344 N CA 0.409 53.478 53.050 0.032 0.000 0.887 344 N CB 0.160 38.594 38.487 -0.088 0.000 0.974 344 N HN 0.361 nan 8.380 nan 0.000 0.437 345 Q N 1.765 121.640 119.800 0.124 0.000 2.279 345 Q HA 0.177 4.517 4.340 -0.000 0.000 0.256 345 Q C -1.068 174.993 176.000 0.102 0.000 0.937 345 Q CA -0.070 55.795 55.803 0.104 0.000 0.933 345 Q CB 0.424 29.182 28.738 0.033 0.000 1.189 345 Q HN 0.100 nan 8.270 nan 0.000 0.417 346 N N 5.052 123.820 118.700 0.113 0.000 2.455 346 N HA 0.331 5.071 4.740 -0.000 0.000 0.280 346 N C -2.275 173.187 175.510 -0.080 0.000 1.055 346 N CA -1.635 51.455 53.050 0.067 0.000 0.961 346 N CB 0.920 39.501 38.487 0.156 0.000 1.121 346 N HN 0.495 nan 8.380 nan 0.000 0.476 347 P HA -0.031 nan 4.420 nan 0.000 0.269 347 P C -1.092 176.078 177.300 -0.217 0.000 1.205 347 P CA 0.356 63.304 63.100 -0.254 0.000 0.780 347 P CB 0.506 31.916 31.700 -0.483 0.000 0.858 348 D N 0.341 120.624 120.400 -0.195 0.000 2.461 348 D HA 0.238 4.878 4.640 -0.000 0.000 0.240 348 D C 0.659 176.859 176.300 -0.167 0.000 1.094 348 D CA -0.264 53.618 54.000 -0.197 0.000 0.868 348 D CB 0.148 40.856 40.800 -0.152 0.000 1.062 348 D HN 0.181 nan 8.370 nan 0.000 0.530 349 L N 2.002 123.101 121.223 -0.206 0.000 2.552 349 L HA 0.084 4.424 4.340 -0.000 0.000 0.227 349 L C 1.358 178.239 176.870 0.019 0.000 1.146 349 L CA 0.601 55.291 54.840 -0.250 0.000 0.858 349 L CB 0.118 41.824 42.059 -0.588 0.000 0.969 349 L HN 0.404 nan 8.230 nan 0.000 0.451 350 T N 0.000 114.547 114.554 -0.012 0.000 3.816 350 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 350 T CA 0.000 62.125 62.100 0.042 0.000 1.349 350 T CB 0.000 68.858 68.868 -0.018 0.000 0.612 350 T HN 0.000 nan 8.240 nan 0.000 0.658