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 2o9a_1_A DATA FIRST_RESID 1 DATA SEQUENCE GHMSRNLLAI VHPILRNLME ESGETVNMAV LDQSDHEAII IDQVQCTHLM DATA SEQUENCE RMSAPIGGKL PMHASGAGKA FLAQLSEEQV TKLLHRKGLH AYTHATLVSP DATA SEQUENCE VHLKEDLAQT RKRGYSFDDE EHALGLRCLA ACIFDEHREP FAAISISGPI DATA SEQUENCE SRITDDRVTE FGAMVIKAAK EVTLAYGGMR GS 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.561 174.900 -0.565 0.000 0.946 1 G CA 0.000 44.390 45.100 -1.184 0.000 0.502 2 H N 0.703 119.523 119.070 -0.417 0.000 3.083 2 H HA 0.618 5.174 4.556 0.000 0.000 0.339 2 H C -0.798 174.635 175.328 0.176 0.000 1.020 2 H CA -0.950 55.089 56.048 -0.015 0.000 1.360 2 H CB 1.233 31.003 29.762 0.014 0.000 1.811 2 H HN 0.433 nan 8.280 nan 0.000 0.493 3 M N 3.694 123.330 119.600 0.059 0.000 2.188 3 M HA 0.263 4.743 4.480 -0.000 0.000 0.357 3 M C -0.082 176.251 176.300 0.055 0.000 1.204 3 M CA -0.289 55.112 55.300 0.169 0.000 1.095 3 M CB 0.922 33.610 32.600 0.146 0.000 1.604 3 M HN 0.734 nan 8.290 nan 0.000 0.464 4 S N 3.056 118.877 115.700 0.202 0.000 2.704 4 S HA 0.603 5.073 4.470 -0.000 0.000 0.305 4 S C 0.925 175.589 174.600 0.107 0.000 1.107 4 S CA -0.911 57.387 58.200 0.164 0.000 0.993 4 S CB 2.112 65.436 63.200 0.207 0.000 1.110 4 S HN 0.798 nan 8.310 nan 0.000 0.534 5 R N 1.334 121.879 120.500 0.075 0.000 2.103 5 R HA -0.171 4.169 4.340 -0.000 0.000 0.242 5 R C 1.658 177.991 176.300 0.055 0.000 1.142 5 R CA 2.258 58.389 56.100 0.052 0.000 0.960 5 R CB -0.863 29.457 30.300 0.033 0.000 0.858 5 R HN 0.859 nan 8.270 nan 0.000 0.439 6 N N -0.004 118.731 118.700 0.059 0.000 2.120 6 N HA -0.152 4.588 4.740 -0.000 0.000 0.188 6 N C 1.875 177.425 175.510 0.066 0.000 1.024 6 N CA 1.354 54.434 53.050 0.049 0.000 0.852 6 N CB -0.085 38.425 38.487 0.038 0.000 1.003 6 N HN 0.186 nan 8.380 nan 0.000 0.424 7 L N 1.012 122.293 121.223 0.098 0.000 2.046 7 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 7 L C 2.212 179.165 176.870 0.137 0.000 1.077 7 L CA 0.809 55.729 54.840 0.133 0.000 0.747 7 L CB -0.394 41.794 42.059 0.215 0.000 0.896 7 L HN 0.228 nan 8.230 nan 0.000 0.432 8 L N -0.449 120.848 121.223 0.124 0.000 2.013 8 L HA -0.281 4.059 4.340 -0.000 0.000 0.212 8 L C 2.875 179.809 176.870 0.106 0.000 1.073 8 L CA 1.409 56.314 54.840 0.109 0.000 0.753 8 L CB -0.816 41.291 42.059 0.080 0.000 0.890 8 L HN 0.298 nan 8.230 nan 0.000 0.432 9 A N 0.120 122.984 122.820 0.073 0.000 1.908 9 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 9 A C 2.179 179.817 177.584 0.091 0.000 1.181 9 A CA 1.694 53.766 52.037 0.057 0.000 0.627 9 A CB -0.650 18.364 19.000 0.024 0.000 0.818 9 A HN 0.378 nan 8.150 nan 0.000 0.445 10 I N -0.043 120.578 120.570 0.084 0.000 2.252 10 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 10 I C 2.313 178.485 176.117 0.091 0.000 1.102 10 I CA 1.594 62.941 61.300 0.077 0.000 1.385 10 I CB -0.059 37.979 38.000 0.064 0.000 1.064 10 I HN 0.336 nan 8.210 nan 0.000 0.414 11 V N -2.627 117.353 119.914 0.109 0.000 3.406 11 V HA -0.103 4.017 4.120 -0.000 0.000 0.263 11 V C 2.299 178.441 176.094 0.080 0.000 1.172 11 V CA 0.984 63.339 62.300 0.091 0.000 1.140 11 V CB -1.057 30.825 31.823 0.099 0.000 0.784 11 V HN 0.404 nan 8.190 nan 0.000 0.467 12 H N 2.867 121.951 119.070 0.024 0.000 2.325 12 H HA -0.123 4.433 4.556 -0.000 0.000 0.293 12 H C -0.246 175.083 175.328 0.002 0.000 1.106 12 H CA 3.241 59.295 56.048 0.011 0.000 1.247 12 H CB -1.454 28.314 29.762 0.010 0.000 1.359 12 H HN 0.395 nan 8.280 nan 0.000 0.488 13 P HA -0.126 nan 4.420 nan 0.000 0.218 13 P C 1.477 178.690 177.300 -0.145 0.000 1.148 13 P CA 1.733 64.753 63.100 -0.132 0.000 0.822 13 P CB -0.064 31.629 31.700 -0.012 0.000 0.784 14 I N -1.913 118.601 120.570 -0.094 0.000 2.226 14 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 14 I C 1.947 177.991 176.117 -0.122 0.000 1.100 14 I CA 1.236 62.488 61.300 -0.080 0.000 1.374 14 I CB -0.617 37.360 38.000 -0.037 0.000 1.057 14 I HN -0.096 nan 8.210 nan 0.000 0.413 15 L N 0.347 121.476 121.223 -0.156 0.000 2.056 15 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 15 L C 2.615 179.358 176.870 -0.211 0.000 1.078 15 L CA 1.611 56.355 54.840 -0.160 0.000 0.749 15 L CB -0.718 41.264 42.059 -0.127 0.000 0.901 15 L HN 0.125 nan 8.230 nan 0.000 0.433 16 R N -0.474 119.820 120.500 -0.345 0.000 2.092 16 R HA -0.138 4.202 4.340 -0.000 0.000 0.231 16 R C 2.049 178.245 176.300 -0.173 0.000 1.119 16 R CA 1.300 57.225 56.100 -0.292 0.000 0.970 16 R CB -0.082 29.986 30.300 -0.386 0.000 0.864 16 R HN 0.373 nan 8.270 nan 0.000 0.440 17 N N 0.948 119.555 118.700 -0.155 0.000 2.120 17 N HA -0.186 4.554 4.740 -0.000 0.000 0.188 17 N C 1.639 177.077 175.510 -0.121 0.000 1.024 17 N CA 0.976 53.958 53.050 -0.113 0.000 0.852 17 N CB -0.354 38.078 38.487 -0.092 0.000 1.003 17 N HN 0.175 nan 8.380 nan 0.000 0.424 18 L N 1.035 122.178 121.223 -0.133 0.000 2.046 18 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 18 L C 2.167 178.937 176.870 -0.166 0.000 1.077 18 L CA 1.422 56.170 54.840 -0.154 0.000 0.747 18 L CB -0.601 41.372 42.059 -0.144 0.000 0.896 18 L HN 0.159 nan 8.230 nan 0.000 0.432 19 M N -0.598 118.921 119.600 -0.135 0.000 2.086 19 M HA -0.225 4.255 4.480 -0.000 0.000 0.261 19 M C 2.037 178.272 176.300 -0.107 0.000 1.067 19 M CA 1.929 57.163 55.300 -0.110 0.000 1.116 19 M CB -0.548 32.003 32.600 -0.081 0.000 1.348 19 M HN 0.402 nan 8.290 nan 0.000 0.407 20 E N 0.052 120.190 120.200 -0.102 0.000 2.085 20 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 20 E C 1.954 178.496 176.600 -0.096 0.000 0.994 20 E CA 1.688 58.036 56.400 -0.087 0.000 0.801 20 E CB -0.247 29.408 29.700 -0.076 0.000 0.743 20 E HN 0.646 nan 8.360 nan 0.000 0.453 21 E N 0.430 120.554 120.200 -0.125 0.000 2.107 21 E HA -0.148 4.201 4.350 -0.000 0.000 0.191 21 E C 2.023 178.496 176.600 -0.211 0.000 0.982 21 E CA 1.414 57.730 56.400 -0.141 0.000 0.809 21 E CB 0.133 29.742 29.700 -0.151 0.000 0.756 21 E HN 0.221 nan 8.360 nan 0.000 0.459 22 S N -1.272 114.240 115.700 -0.315 0.000 2.458 22 S HA 0.145 4.615 4.470 -0.000 0.000 0.223 22 S C 1.656 176.147 174.600 -0.181 0.000 1.019 22 S CA 0.631 58.482 58.200 -0.582 0.000 0.937 22 S CB 0.399 63.118 63.200 -0.800 0.000 0.788 22 S HN 0.456 nan 8.310 nan 0.000 0.511 23 G N 0.830 109.591 108.800 -0.065 0.000 2.143 23 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.248 23 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.248 23 G C -0.239 174.760 174.900 0.165 0.000 0.991 23 G CA 0.446 45.593 45.100 0.079 0.000 0.689 23 G HN 0.559 nan 8.290 nan 0.000 0.522 24 E N -0.266 119.972 120.200 0.062 0.000 2.369 24 E HA 0.512 4.862 4.350 -0.000 0.000 0.270 24 E C 0.122 176.740 176.600 0.030 0.000 0.909 24 E CA -0.524 55.934 56.400 0.096 0.000 0.775 24 E CB 0.912 30.682 29.700 0.117 0.000 1.270 24 E HN 0.073 nan 8.360 nan 0.000 0.445 25 T N 0.742 115.323 114.554 0.044 0.000 2.934 25 T HA 0.162 4.512 4.350 -0.000 0.000 0.306 25 T C 0.106 174.804 174.700 -0.004 0.000 1.042 25 T CA 0.087 62.198 62.100 0.018 0.000 1.145 25 T CB 0.181 69.065 68.868 0.027 0.000 0.982 25 T HN 0.079 nan 8.240 nan 0.000 0.544 26 V N 5.443 125.345 119.914 -0.020 0.000 2.495 26 V HA 0.417 4.537 4.120 -0.000 0.000 0.298 26 V C -0.002 176.079 176.094 -0.022 0.000 1.031 26 V CA -0.979 61.298 62.300 -0.037 0.000 0.871 26 V CB 1.806 33.590 31.823 -0.065 0.000 0.988 26 V HN 0.816 nan 8.190 nan 0.000 0.432 27 N N 4.265 122.950 118.700 -0.024 0.000 2.319 27 N HA 0.623 5.363 4.740 -0.000 0.000 0.305 27 N C -0.950 174.541 175.510 -0.032 0.000 1.103 27 N CA -0.593 52.447 53.050 -0.016 0.000 0.815 27 N CB 2.706 41.187 38.487 -0.009 0.000 1.288 27 N HN 0.590 nan 8.380 nan 0.000 0.493 28 M N 1.607 121.194 119.600 -0.021 0.000 2.321 28 M HA 0.593 5.072 4.480 -0.000 0.000 0.315 28 M C -1.422 174.869 176.300 -0.015 0.000 1.052 28 M CA -0.507 54.770 55.300 -0.038 0.000 0.936 28 M CB 1.615 34.194 32.600 -0.035 0.000 1.639 28 M HN 0.663 nan 8.290 nan 0.000 0.433 29 A N 3.825 126.640 122.820 -0.009 0.000 2.374 29 A HA 0.838 5.158 4.320 -0.000 0.000 0.317 29 A C -1.039 176.620 177.584 0.124 0.000 1.094 29 A CA -0.697 51.376 52.037 0.060 0.000 0.765 29 A CB 1.381 20.444 19.000 0.104 0.000 1.268 29 A HN 0.822 nan 8.150 nan 0.000 0.438 30 V N -0.171 119.796 119.914 0.088 0.000 2.881 30 V HA 0.801 4.921 4.120 -0.000 0.000 0.316 30 V C -0.316 175.695 176.094 -0.137 0.000 1.070 30 V CA -0.973 61.350 62.300 0.039 0.000 0.976 30 V CB 1.394 33.220 31.823 0.004 0.000 1.038 30 V HN 1.001 nan 8.190 nan 0.000 0.446 31 L N 2.576 123.524 121.223 -0.458 0.000 2.265 31 L HA 0.506 4.846 4.340 -0.000 0.000 0.288 31 L C -0.002 176.663 176.870 -0.342 0.000 1.058 31 L CA 0.311 54.707 54.840 -0.741 0.000 0.809 31 L CB 0.684 42.007 42.059 -1.227 0.000 1.179 31 L HN 0.911 nan 8.230 nan 0.000 0.429 32 D N 3.745 123.992 120.400 -0.254 0.000 2.336 32 D HA 0.042 4.682 4.640 -0.000 0.000 0.249 32 D C 0.504 176.636 176.300 -0.279 0.000 1.213 32 D CA 0.263 54.146 54.000 -0.196 0.000 0.870 32 D CB 1.264 41.983 40.800 -0.135 0.000 1.076 32 D HN 0.737 nan 8.370 nan 0.000 0.483 33 Q N 1.644 121.281 119.800 -0.271 0.000 2.378 33 Q HA -0.035 4.305 4.340 -0.000 0.000 0.205 33 Q C 1.746 177.452 176.000 -0.490 0.000 0.954 33 Q CA 0.474 56.052 55.803 -0.375 0.000 0.901 33 Q CB 0.405 29.030 28.738 -0.189 0.000 0.981 33 Q HN 0.389 nan 8.270 nan 0.000 0.483 34 S N 0.667 116.187 115.700 -0.301 0.000 2.345 34 S HA -0.094 4.376 4.470 -0.000 0.000 0.220 34 S C 0.903 175.354 174.600 -0.248 0.000 1.031 34 S CA 1.258 59.322 58.200 -0.227 0.000 0.996 34 S CB 0.035 63.163 63.200 -0.119 0.000 0.882 34 S HN 0.381 nan 8.310 nan 0.000 0.445 35 D N -0.519 119.755 120.400 -0.211 0.000 2.398 35 D HA 0.164 4.804 4.640 -0.000 0.000 0.210 35 D C -0.675 175.608 176.300 -0.028 0.000 1.094 35 D CA 0.024 53.970 54.000 -0.089 0.000 0.839 35 D CB -0.008 40.763 40.800 -0.049 0.000 0.963 35 D HN 0.433 nan 8.370 nan 0.000 0.506 36 H N 1.044 120.087 119.070 -0.046 0.000 2.631 36 H HA -0.171 4.385 4.556 -0.000 0.000 0.322 36 H C -0.430 174.872 175.328 -0.044 0.000 1.035 36 H CA 0.788 56.802 56.048 -0.056 0.000 1.070 36 H CB -1.172 28.572 29.762 -0.030 0.000 1.622 36 H HN 0.247 nan 8.280 nan 0.000 0.373 37 E N 0.016 120.209 120.200 -0.012 0.000 2.393 37 E HA 0.753 5.103 4.350 -0.000 0.000 0.273 37 E C -0.771 175.801 176.600 -0.046 0.000 0.918 37 E CA -0.887 55.511 56.400 -0.004 0.000 0.773 37 E CB 2.207 31.903 29.700 -0.006 0.000 1.275 37 E HN 0.326 nan 8.360 nan 0.000 0.451 38 A N 2.213 125.045 122.820 0.020 0.000 2.273 38 A HA 0.574 4.894 4.320 -0.000 0.000 0.315 38 A C -0.662 176.952 177.584 0.050 0.000 1.256 38 A CA -0.487 51.594 52.037 0.073 0.000 0.851 38 A CB -0.053 19.098 19.000 0.253 0.000 1.172 38 A HN 0.517 nan 8.150 nan 0.000 0.508 39 I N 3.640 124.227 120.570 0.029 0.000 2.339 39 I HA 0.271 4.440 4.170 -0.000 0.000 0.290 39 I C -0.212 175.921 176.117 0.027 0.000 0.994 39 I CA -0.439 60.871 61.300 0.017 0.000 1.191 39 I CB 1.566 39.562 38.000 -0.007 0.000 1.343 39 I HN 0.527 nan 8.210 nan 0.000 0.458 40 I N 7.073 127.658 120.570 0.025 0.000 2.598 40 I HA 0.015 4.185 4.170 -0.000 0.000 0.284 40 I C 1.211 177.337 176.117 0.015 0.000 1.140 40 I CA 0.519 61.832 61.300 0.021 0.000 1.420 40 I CB 0.557 38.568 38.000 0.019 0.000 1.387 40 I HN 0.666 nan 8.210 nan 0.000 0.553 41 I N 0.671 121.250 120.570 0.015 0.000 4.327 41 I HA 0.485 4.655 4.170 -0.000 0.000 0.331 41 I C -0.049 176.080 176.117 0.020 0.000 1.348 41 I CA 0.023 61.332 61.300 0.013 0.000 1.152 41 I CB 0.587 38.593 38.000 0.011 0.000 1.151 41 I HN 0.408 nan 8.210 nan 0.000 0.410 42 D N 0.704 121.117 120.400 0.022 0.000 2.639 42 D HA 0.457 5.097 4.640 -0.000 0.000 0.271 42 D C -1.707 174.611 176.300 0.030 0.000 1.254 42 D CA -0.199 53.821 54.000 0.033 0.000 0.810 42 D CB 2.155 42.986 40.800 0.051 0.000 1.351 42 D HN 0.225 nan 8.370 nan 0.000 0.427 43 Q N 0.756 120.582 119.800 0.045 0.000 2.541 43 Q HA 0.453 4.793 4.340 -0.000 0.000 0.259 43 Q C -2.138 173.895 176.000 0.056 0.000 0.974 43 Q CA -0.628 55.196 55.803 0.035 0.000 0.955 43 Q CB 1.711 30.464 28.738 0.024 0.000 1.517 43 Q HN 0.247 nan 8.270 nan 0.000 0.412 44 V N 4.056 123.992 119.914 0.037 0.000 2.326 44 V HA 0.318 4.438 4.120 -0.000 0.000 0.281 44 V C -0.299 175.804 176.094 0.015 0.000 1.015 44 V CA -0.582 61.743 62.300 0.042 0.000 0.823 44 V CB 1.466 33.290 31.823 0.002 0.000 1.009 44 V HN 0.727 nan 8.190 nan 0.000 0.436 45 Q N 2.481 122.295 119.800 0.023 0.000 2.340 45 Q HA 0.341 4.681 4.340 -0.000 0.000 0.249 45 Q C 0.443 176.449 176.000 0.011 0.000 0.957 45 Q CA -0.475 55.339 55.803 0.019 0.000 0.882 45 Q CB 1.497 30.248 28.738 0.022 0.000 1.235 45 Q HN 0.979 nan 8.270 nan 0.000 0.439 46 C N -0.298 119.014 119.300 0.020 0.000 2.560 46 C HA 0.334 4.794 4.460 -0.000 0.000 0.334 46 C C 1.808 176.790 174.990 -0.013 0.000 1.404 46 C CA 0.075 59.094 59.018 0.002 0.000 2.410 46 C CB -0.143 27.633 27.740 0.060 0.000 2.268 46 C HN 0.994 nan 8.230 nan 0.000 0.673 47 T N -3.571 110.931 114.554 -0.086 0.000 3.069 47 T HA 0.178 4.528 4.350 -0.000 0.000 0.252 47 T C 0.339 174.993 174.700 -0.077 0.000 1.053 47 T CA 0.100 62.151 62.100 -0.081 0.000 0.964 47 T CB -0.904 67.902 68.868 -0.104 0.000 1.005 47 T HN 0.845 nan 8.240 nan 0.000 0.532 48 H N 0.877 119.951 119.070 0.007 0.000 2.972 48 H HA 0.182 4.738 4.556 0.000 0.000 0.343 48 H C 1.413 176.745 175.328 0.007 0.000 1.054 48 H CA -0.149 55.904 56.048 0.009 0.000 1.412 48 H CB 0.732 30.502 29.762 0.014 0.000 1.385 48 H HN 0.009 nan 8.280 nan 0.000 0.600 49 L N 1.316 122.624 121.223 0.143 0.000 2.042 49 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 49 L C 0.986 177.895 176.870 0.064 0.000 1.076 49 L CA 1.167 56.052 54.840 0.076 0.000 0.749 49 L CB -0.079 42.013 42.059 0.056 0.000 0.893 49 L HN 0.616 nan 8.230 nan 0.000 0.432 50 M N 0.668 120.308 119.600 0.067 0.000 2.114 50 M HA 0.315 4.795 4.480 -0.000 0.000 0.332 50 M C -0.507 175.814 176.300 0.035 0.000 1.014 50 M CA -0.039 55.280 55.300 0.032 0.000 0.956 50 M CB 1.048 33.651 32.600 0.005 0.000 1.551 50 M HN 0.219 nan 8.290 nan 0.000 0.427 51 R N 3.538 124.059 120.500 0.035 0.000 2.752 51 R HA 0.656 4.996 4.340 -0.000 0.000 0.271 51 R C -1.049 175.265 176.300 0.023 0.000 1.026 51 R CA -1.040 55.087 56.100 0.045 0.000 0.901 51 R CB 1.164 31.513 30.300 0.082 0.000 1.243 51 R HN 0.569 nan 8.270 nan 0.000 0.463 52 M N 1.356 120.970 119.600 0.024 0.000 2.217 52 M HA 0.296 4.776 4.480 -0.000 0.000 0.352 52 M C -0.967 175.340 176.300 0.012 0.000 1.376 52 M CA 0.618 55.924 55.300 0.009 0.000 1.107 52 M CB 1.226 33.830 32.600 0.008 0.000 1.723 52 M HN 0.613 nan 8.290 nan 0.000 0.461 53 S N 3.348 119.049 115.700 0.003 0.000 2.665 53 S HA 0.689 5.159 4.470 -0.000 0.000 0.235 53 S C 0.170 174.770 174.600 0.000 0.000 1.084 53 S CA -0.508 57.695 58.200 0.005 0.000 1.151 53 S CB -0.403 62.802 63.200 0.008 0.000 1.151 53 S HN 1.098 nan 8.310 nan 0.000 0.461 54 A N 3.271 126.090 122.820 -0.002 0.000 2.555 54 A HA 0.487 4.807 4.320 -0.000 0.000 0.233 54 A C -1.924 175.664 177.584 0.007 0.000 1.060 54 A CA -0.604 51.433 52.037 0.000 0.000 0.759 54 A CB -0.396 18.608 19.000 0.006 0.000 0.995 54 A HN 0.411 nan 8.150 nan 0.000 0.506 55 P HA 0.322 nan 4.420 nan 0.000 0.277 55 P C -0.481 176.825 177.300 0.011 0.000 1.240 55 P CA -0.275 62.831 63.100 0.009 0.000 0.798 55 P CB 0.580 32.285 31.700 0.009 0.000 0.979 56 I N 0.886 121.463 120.570 0.011 0.000 2.648 56 I HA 0.174 4.344 4.170 -0.000 0.000 0.284 56 I C 1.720 177.843 176.117 0.010 0.000 1.153 56 I CA 1.309 62.616 61.300 0.011 0.000 1.426 56 I CB -0.441 37.566 38.000 0.011 0.000 1.381 56 I HN 0.780 nan 8.210 nan 0.000 0.571 57 G N 3.915 112.721 108.800 0.010 0.000 2.195 57 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.246 57 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.246 57 G C 0.609 175.516 174.900 0.012 0.000 0.984 57 G CA -0.212 44.892 45.100 0.008 0.000 0.633 57 G HN 1.052 nan 8.290 nan 0.000 0.525 58 G N 0.288 109.097 108.800 0.016 0.000 2.491 58 G HA2 0.445 4.405 3.960 -0.000 0.000 0.238 58 G HA3 0.445 4.405 3.960 -0.000 0.000 0.238 58 G C 0.047 174.962 174.900 0.026 0.000 1.277 58 G CA 0.216 45.329 45.100 0.023 0.000 0.851 58 G HN 0.507 nan 8.290 nan 0.000 0.573 59 K N 1.003 121.422 120.400 0.032 0.000 2.164 59 K HA 0.475 4.795 4.320 -0.000 0.000 0.258 59 K C -0.560 176.054 176.600 0.023 0.000 0.951 59 K CA -0.532 55.771 56.287 0.027 0.000 0.844 59 K CB 2.230 34.745 32.500 0.024 0.000 1.099 59 K HN 0.263 nan 8.250 nan 0.000 0.435 60 L N 4.184 125.403 121.223 -0.006 0.000 2.322 60 L HA 0.430 4.770 4.340 -0.000 0.000 0.281 60 L C -2.129 174.650 176.870 -0.152 0.000 1.014 60 L CA -2.379 52.404 54.840 -0.093 0.000 0.815 60 L CB 1.629 43.660 42.059 -0.047 0.000 1.247 60 L HN 0.403 nan 8.230 nan 0.000 0.421 61 P HA 0.053 nan 4.420 nan 0.000 0.268 61 P C 0.379 177.607 177.300 -0.121 0.000 1.205 61 P CA -0.429 62.547 63.100 -0.207 0.000 0.771 61 P CB 0.901 32.372 31.700 -0.381 0.000 0.858 62 M N 2.229 121.866 119.600 0.061 0.000 2.117 62 M HA -0.132 4.347 4.480 -0.000 0.000 0.262 62 M C 1.936 178.290 176.300 0.090 0.000 1.065 62 M CA 1.989 57.353 55.300 0.106 0.000 1.114 62 M CB -1.702 30.987 32.600 0.148 0.000 1.361 62 M HN 0.570 nan 8.290 nan 0.000 0.408 63 H N -2.307 116.776 119.070 0.022 0.000 2.575 63 H HA 0.480 5.036 4.556 -0.000 0.000 0.267 63 H C 0.797 176.128 175.328 0.006 0.000 0.966 63 H CA 0.931 56.994 56.048 0.025 0.000 1.165 63 H CB 0.007 29.799 29.762 0.049 0.000 1.433 63 H HN 0.264 nan 8.280 nan 0.000 0.544 64 A N 0.850 123.357 122.820 -0.521 0.000 2.624 64 A HA 0.367 4.687 4.320 -0.000 0.000 0.287 64 A C 0.196 177.538 177.584 -0.403 0.000 1.087 64 A CA 0.115 51.850 52.037 -0.502 0.000 0.964 64 A CB 0.145 18.727 19.000 -0.697 0.000 1.231 64 A HN 0.433 nan 8.150 nan 0.000 0.551 65 S N -2.570 112.958 115.700 -0.287 0.000 2.661 65 S HA 0.650 5.120 4.470 -0.000 0.000 0.285 65 S C 1.119 175.662 174.600 -0.096 0.000 1.138 65 S CA 0.056 58.141 58.200 -0.192 0.000 0.855 65 S CB 1.095 64.167 63.200 -0.213 0.000 1.136 65 S HN 0.671 nan 8.310 nan 0.000 0.484 66 G N 0.810 109.582 108.800 -0.046 0.000 2.433 66 G HA2 0.030 3.990 3.960 -0.000 0.000 0.216 66 G HA3 0.030 3.990 3.960 -0.000 0.000 0.216 66 G C 1.504 176.362 174.900 -0.069 0.000 1.186 66 G CA 0.963 46.057 45.100 -0.010 0.000 0.779 66 G HN 1.204 nan 8.290 nan 0.000 0.543 67 A N 0.849 123.616 122.820 -0.089 0.000 1.902 67 A HA 0.150 4.470 4.320 -0.000 0.000 0.217 67 A C 2.720 180.229 177.584 -0.125 0.000 1.181 67 A CA 2.176 54.108 52.037 -0.174 0.000 0.623 67 A CB -1.159 17.787 19.000 -0.090 0.000 0.818 67 A HN 0.563 nan 8.150 nan 0.000 0.443 68 G N -0.326 108.477 108.800 0.004 0.000 2.459 68 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 68 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 68 G C 1.679 176.628 174.900 0.082 0.000 1.183 68 G CA 1.110 46.272 45.100 0.104 0.000 0.776 68 G HN 0.558 nan 8.290 nan 0.000 0.552 69 K N 0.568 120.970 120.400 0.004 0.000 2.148 69 K HA 0.119 4.439 4.320 -0.000 0.000 0.204 69 K C 2.924 179.519 176.600 -0.009 0.000 1.050 69 K CA 0.712 57.005 56.287 0.011 0.000 0.942 69 K CB -0.142 32.355 32.500 -0.004 0.000 0.724 69 K HN 0.276 nan 8.250 nan 0.000 0.446 70 A N 1.244 124.011 122.820 -0.089 0.000 1.883 70 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 70 A C 1.874 179.368 177.584 -0.149 0.000 1.186 70 A CA 1.364 53.302 52.037 -0.166 0.000 0.624 70 A CB -0.685 18.129 19.000 -0.309 0.000 0.822 70 A HN 0.145 nan 8.150 nan 0.000 0.444 71 F N 0.151 120.078 119.950 -0.038 0.000 2.069 71 F HA -0.151 4.376 4.527 -0.000 0.000 0.298 71 F C 2.217 178.015 175.800 -0.002 0.000 1.113 71 F CA 1.234 59.214 58.000 -0.032 0.000 1.214 71 F CB -0.939 38.045 39.000 -0.026 0.000 0.978 71 F HN 0.084 nan 8.300 nan 0.000 0.474 72 L N -0.395 120.938 121.223 0.184 0.000 2.042 72 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 72 L C 2.645 179.559 176.870 0.074 0.000 1.076 72 L CA 1.241 56.143 54.840 0.103 0.000 0.749 72 L CB -1.145 40.959 42.059 0.076 0.000 0.893 72 L HN 0.173 nan 8.230 nan 0.000 0.432 73 A N -0.831 122.026 122.820 0.062 0.000 2.076 73 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 73 A C 2.116 179.744 177.584 0.073 0.000 1.160 73 A CA 1.280 53.346 52.037 0.049 0.000 0.653 73 A CB -0.244 18.774 19.000 0.029 0.000 0.801 73 A HN 0.419 nan 8.150 nan 0.000 0.455 74 Q N -0.568 119.294 119.800 0.104 0.000 2.398 74 Q HA 0.248 4.588 4.340 -0.000 0.000 0.204 74 Q C 0.452 176.522 176.000 0.116 0.000 0.932 74 Q CA 0.283 56.171 55.803 0.141 0.000 0.916 74 Q CB -0.248 28.602 28.738 0.187 0.000 1.024 74 Q HN 0.637 nan 8.270 nan 0.000 0.504 75 L N 1.497 122.771 121.223 0.086 0.000 2.418 75 L HA 0.190 4.530 4.340 -0.000 0.000 0.265 75 L C 0.828 177.721 176.870 0.039 0.000 1.143 75 L CA -0.574 54.301 54.840 0.058 0.000 0.809 75 L CB 0.783 42.861 42.059 0.030 0.000 1.124 75 L HN 0.014 nan 8.230 nan 0.000 0.456 76 S N 0.402 116.119 115.700 0.029 0.000 2.573 76 S HA 0.026 4.496 4.470 -0.000 0.000 0.277 76 S C 0.808 175.408 174.600 -0.001 0.000 1.346 76 S CA -0.444 57.766 58.200 0.017 0.000 1.034 76 S CB 0.855 64.064 63.200 0.015 0.000 0.879 76 S HN 0.697 nan 8.310 nan 0.000 0.528 77 E N 1.345 121.543 120.200 -0.004 0.000 2.085 77 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 77 E C 2.065 178.643 176.600 -0.037 0.000 0.994 77 E CA 1.707 58.096 56.400 -0.019 0.000 0.801 77 E CB -0.248 29.444 29.700 -0.014 0.000 0.743 77 E HN 1.003 nan 8.360 nan 0.000 0.453 78 E N 1.406 121.591 120.200 -0.025 0.000 2.085 78 E HA -0.283 4.067 4.350 -0.000 0.000 0.194 78 E C 2.026 178.599 176.600 -0.046 0.000 0.994 78 E CA 1.451 57.832 56.400 -0.031 0.000 0.801 78 E CB -0.213 29.481 29.700 -0.010 0.000 0.743 78 E HN 0.245 nan 8.360 nan 0.000 0.453 79 Q N 0.293 120.072 119.800 -0.035 0.000 2.079 79 Q HA -0.102 4.238 4.340 -0.000 0.000 0.200 79 Q C 2.420 178.375 176.000 -0.075 0.000 0.974 79 Q CA 1.701 57.477 55.803 -0.045 0.000 0.840 79 Q CB 0.079 28.801 28.738 -0.026 0.000 0.898 79 Q HN 0.257 nan 8.270 nan 0.000 0.430 80 V N 0.052 119.924 119.914 -0.069 0.000 2.307 80 V HA -0.233 3.887 4.120 -0.000 0.000 0.245 80 V C 2.187 178.198 176.094 -0.138 0.000 1.045 80 V CA 2.043 64.293 62.300 -0.083 0.000 1.024 80 V CB -0.713 31.079 31.823 -0.052 0.000 0.651 80 V HN 0.400 nan 8.190 nan 0.000 0.449 81 T N -0.404 114.050 114.554 -0.167 0.000 2.699 81 T HA -0.239 4.111 4.350 -0.000 0.000 0.268 81 T C 1.947 176.338 174.700 -0.514 0.000 1.036 81 T CA 1.724 63.631 62.100 -0.322 0.000 1.147 81 T CB -0.162 68.557 68.868 -0.248 0.000 0.862 81 T HN 0.450 nan 8.240 nan 0.000 0.446 82 K N 0.528 120.776 120.400 -0.253 0.000 1.980 82 K HA -0.030 4.290 4.320 -0.000 0.000 0.208 82 K C 2.159 178.710 176.600 -0.081 0.000 1.043 82 K CA 1.242 57.458 56.287 -0.119 0.000 0.938 82 K CB -0.465 32.017 32.500 -0.030 0.000 0.724 82 K HN 0.270 nan 8.250 nan 0.000 0.438 83 L N 0.153 121.321 121.223 -0.091 0.000 2.349 83 L HA -0.092 4.248 4.340 -0.000 0.000 0.220 83 L C 1.560 178.389 176.870 -0.069 0.000 1.130 83 L CA 1.607 56.399 54.840 -0.080 0.000 0.791 83 L CB -0.869 41.110 42.059 -0.133 0.000 0.918 83 L HN 0.107 nan 8.230 nan 0.000 0.444 84 L N -1.421 119.742 121.223 -0.100 0.000 2.416 84 L HA 0.054 4.394 4.340 -0.000 0.000 0.216 84 L C 2.274 179.135 176.870 -0.015 0.000 1.098 84 L CA 0.070 54.862 54.840 -0.081 0.000 0.840 84 L CB -0.601 41.394 42.059 -0.106 0.000 0.981 84 L HN 0.306 nan 8.230 nan 0.000 0.462 85 H N 0.342 119.393 119.070 -0.032 0.000 2.518 85 H HA -0.033 4.522 4.556 -0.000 0.000 0.289 85 H C 2.043 177.355 175.328 -0.027 0.000 1.051 85 H CA 0.671 56.703 56.048 -0.027 0.000 1.280 85 H CB 0.141 29.890 29.762 -0.022 0.000 1.380 85 H HN 0.162 nan 8.280 nan 0.000 0.566 86 R N 0.853 121.404 120.500 0.085 0.000 2.065 86 R HA 0.035 4.375 4.340 -0.000 0.000 0.224 86 R C 0.326 176.638 176.300 0.020 0.000 1.161 86 R CA 0.466 56.593 56.100 0.045 0.000 0.923 86 R CB -0.109 30.207 30.300 0.027 0.000 0.822 86 R HN 0.156 nan 8.270 nan 0.000 0.437 87 K N -0.516 119.887 120.400 0.005 0.000 2.436 87 K HA -0.043 4.277 4.320 -0.000 0.000 0.897 87 K C -0.323 176.259 176.600 -0.030 0.000 0.898 87 K CA 0.382 56.664 56.287 -0.009 0.000 0.997 87 K CB -1.259 31.236 32.500 -0.008 0.000 2.912 87 K HN 0.511 nan 8.250 nan 0.000 0.261 88 G N 1.287 110.067 108.800 -0.035 0.000 2.539 88 G HA2 0.546 4.506 3.960 -0.000 0.000 0.258 88 G HA3 0.546 4.506 3.960 -0.000 0.000 0.258 88 G C -0.259 174.579 174.900 -0.104 0.000 1.202 88 G CA -0.607 44.460 45.100 -0.056 0.000 0.851 88 G HN 0.163 nan 8.290 nan 0.000 0.556 89 L N 1.327 122.456 121.223 -0.158 0.000 2.313 89 L HA 0.293 4.633 4.340 -0.000 0.000 0.283 89 L C 0.530 177.303 176.870 -0.161 0.000 1.013 89 L CA -0.929 53.706 54.840 -0.342 0.000 0.816 89 L CB 1.670 43.423 42.059 -0.510 0.000 1.236 89 L HN 0.589 nan 8.230 nan 0.000 0.419 90 H N 3.013 121.997 119.070 -0.142 0.000 2.886 90 H HA 0.319 4.875 4.556 -0.001 0.000 0.329 90 H C -0.528 174.792 175.328 -0.013 0.000 1.044 90 H CA -0.154 55.833 56.048 -0.101 0.000 1.456 90 H CB 1.299 30.917 29.762 -0.241 0.000 1.464 90 H HN 0.753 nan 8.280 nan 0.000 0.573 91 A N 6.317 128.848 122.820 -0.482 0.000 2.415 91 A HA 0.148 4.468 4.320 -0.000 0.000 0.309 91 A C -0.018 177.412 177.584 -0.257 0.000 1.356 91 A CA -0.555 51.352 52.037 -0.215 0.000 0.998 91 A CB -0.410 18.491 19.000 -0.166 0.000 1.145 91 A HN 0.826 nan 8.150 nan 0.000 0.545 92 Y N 2.205 122.606 120.300 0.168 0.000 2.220 92 Y HA -0.027 4.523 4.550 -0.001 0.000 0.291 92 Y C 1.891 177.837 175.900 0.077 0.000 1.129 92 Y CA 1.842 60.075 58.100 0.221 0.000 1.161 92 Y CB 0.111 38.713 38.460 0.236 0.000 0.997 92 Y HN 0.699 nan 8.280 nan 0.000 0.522 93 T N -3.935 110.712 114.554 0.154 0.000 2.778 93 T HA 0.144 4.493 4.350 -0.000 0.000 0.293 93 T C 0.743 175.418 174.700 -0.042 0.000 1.144 93 T CA -0.386 61.714 62.100 0.001 0.000 1.010 93 T CB 0.935 69.712 68.868 -0.151 0.000 1.325 93 T HN 0.403 nan 8.240 nan 0.000 0.515 94 H N -0.277 118.808 119.070 0.025 0.000 2.518 94 H HA 0.150 4.706 4.556 -0.000 0.000 0.289 94 H C 1.581 176.907 175.328 -0.003 0.000 1.051 94 H CA 1.150 57.201 56.048 0.004 0.000 1.280 94 H CB -0.408 29.351 29.762 -0.005 0.000 1.380 94 H HN 0.692 nan 8.280 nan 0.000 0.566 95 A N 1.311 123.942 122.820 -0.315 0.000 2.169 95 A HA 0.084 4.404 4.320 -0.000 0.000 0.210 95 A C 1.032 178.563 177.584 -0.087 0.000 1.168 95 A CA -0.000 51.931 52.037 -0.176 0.000 0.813 95 A CB -0.278 18.569 19.000 -0.256 0.000 0.861 95 A HN 0.329 nan 8.150 nan 0.000 0.481 96 T N 2.217 116.750 114.554 -0.036 0.000 2.778 96 T HA 0.174 4.524 4.350 -0.000 0.000 0.282 96 T C 0.190 174.938 174.700 0.079 0.000 0.983 96 T CA 0.311 62.445 62.100 0.056 0.000 1.193 96 T CB -0.264 68.704 68.868 0.167 0.000 0.938 96 T HN 0.272 nan 8.240 nan 0.000 0.523 97 L N 4.742 126.017 121.223 0.087 0.000 2.623 97 L HA 0.091 4.431 4.340 -0.000 0.000 0.281 97 L C 1.572 178.546 176.870 0.175 0.000 1.150 97 L CA -0.379 54.530 54.840 0.115 0.000 0.965 97 L CB -0.299 41.820 42.059 0.101 0.000 1.303 97 L HN 0.628 nan 8.230 nan 0.000 0.467 98 V N -0.888 119.104 119.914 0.131 0.000 3.644 98 V HA 0.098 4.218 4.120 -0.000 0.000 0.267 98 V C 1.143 177.275 176.094 0.062 0.000 1.277 98 V CA 0.091 62.439 62.300 0.080 0.000 1.096 98 V CB 0.765 32.611 31.823 0.040 0.000 0.828 98 V HN 0.638 nan 8.190 nan 0.000 0.446 99 S N 1.609 117.381 115.700 0.120 0.000 2.474 99 S HA 0.413 4.882 4.470 -0.000 0.000 0.276 99 S C -1.122 173.502 174.600 0.039 0.000 1.227 99 S CA -0.835 57.419 58.200 0.090 0.000 1.050 99 S CB 1.257 64.577 63.200 0.199 0.000 0.939 99 S HN 0.246 nan 8.310 nan 0.000 0.490 100 P HA -0.132 nan 4.420 nan 0.000 0.216 100 P C 1.564 178.839 177.300 -0.041 0.000 1.153 100 P CA 0.781 63.869 63.100 -0.021 0.000 0.858 100 P CB 0.001 31.689 31.700 -0.020 0.000 0.789 101 V N -0.707 119.148 119.914 -0.098 0.000 2.255 101 V HA -0.307 3.813 4.120 -0.000 0.000 0.247 101 V C 2.190 178.219 176.094 -0.109 0.000 1.051 101 V CA 2.167 64.376 62.300 -0.150 0.000 1.018 101 V CB -1.517 30.134 31.823 -0.286 0.000 0.641 101 V HN 0.244 nan 8.190 nan 0.000 0.445 102 H N -1.201 117.875 119.070 0.009 0.000 2.357 102 H HA -0.123 4.433 4.556 0.000 0.000 0.301 102 H C 2.054 177.388 175.328 0.011 0.000 1.082 102 H CA 1.449 57.504 56.048 0.011 0.000 1.342 102 H CB -0.037 29.734 29.762 0.015 0.000 1.389 102 H HN 0.277 nan 8.280 nan 0.000 0.511 103 L N 1.525 122.823 121.223 0.125 0.000 2.027 103 L HA -0.139 4.200 4.340 -0.000 0.000 0.206 103 L C 1.769 178.668 176.870 0.047 0.000 1.074 103 L CA 1.768 56.657 54.840 0.081 0.000 0.745 103 L CB -0.405 41.698 42.059 0.073 0.000 0.898 103 L HN 0.028 nan 8.230 nan 0.000 0.433 104 K N -0.415 119.999 120.400 0.023 0.000 2.063 104 K HA -0.209 4.111 4.320 -0.000 0.000 0.208 104 K C 1.966 178.574 176.600 0.014 0.000 1.048 104 K CA 1.950 58.240 56.287 0.006 0.000 0.928 104 K CB -0.195 32.294 32.500 -0.017 0.000 0.713 104 K HN 0.486 nan 8.250 nan 0.000 0.442 105 E N 0.583 120.799 120.200 0.027 0.000 2.110 105 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 105 E C 1.694 178.313 176.600 0.031 0.000 0.988 105 E CA 1.306 57.726 56.400 0.034 0.000 0.804 105 E CB -0.034 29.700 29.700 0.056 0.000 0.745 105 E HN 0.272 nan 8.360 nan 0.000 0.458 106 D N 0.523 120.947 120.400 0.040 0.000 2.144 106 D HA -0.112 4.528 4.640 -0.000 0.000 0.200 106 D C 1.881 178.186 176.300 0.009 0.000 0.978 106 D CA 0.773 54.788 54.000 0.026 0.000 0.833 106 D CB 0.058 40.876 40.800 0.029 0.000 0.961 106 D HN 0.061 nan 8.370 nan 0.000 0.470 107 L N -0.072 121.159 121.223 0.013 0.000 2.093 107 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 107 L C 2.554 179.423 176.870 -0.001 0.000 1.085 107 L CA 0.995 55.839 54.840 0.008 0.000 0.755 107 L CB -0.537 41.531 42.059 0.015 0.000 0.904 107 L HN 0.077 nan 8.230 nan 0.000 0.435 108 A N -0.531 122.289 122.820 -0.000 0.000 1.877 108 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 108 A C 2.257 179.830 177.584 -0.019 0.000 1.186 108 A CA 1.209 53.243 52.037 -0.005 0.000 0.620 108 A CB -0.369 18.630 19.000 -0.001 0.000 0.822 108 A HN 0.355 nan 8.150 nan 0.000 0.443 109 Q N -0.280 119.506 119.800 -0.023 0.000 2.124 109 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 109 Q C 2.193 178.134 176.000 -0.100 0.000 0.977 109 Q CA 1.958 57.731 55.803 -0.049 0.000 0.850 109 Q CB -1.215 27.502 28.738 -0.036 0.000 0.901 109 Q HN 0.686 nan 8.270 nan 0.000 0.429 110 T N 1.083 115.585 114.554 -0.087 0.000 2.652 110 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 110 T C 1.913 176.562 174.700 -0.086 0.000 1.039 110 T CA 1.388 63.420 62.100 -0.114 0.000 1.153 110 T CB -0.129 68.708 68.868 -0.051 0.000 0.863 110 T HN 0.293 nan 8.240 nan 0.000 0.428 111 R N 0.714 121.192 120.500 -0.037 0.000 2.083 111 R HA -0.097 4.243 4.340 -0.000 0.000 0.237 111 R C 2.612 178.897 176.300 -0.025 0.000 1.137 111 R CA 1.605 57.698 56.100 -0.012 0.000 0.951 111 R CB -0.235 30.068 30.300 0.005 0.000 0.851 111 R HN 0.354 nan 8.270 nan 0.000 0.434 112 K N 1.186 121.562 120.400 -0.040 0.000 2.026 112 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 112 K C 2.114 178.683 176.600 -0.052 0.000 1.048 112 K CA 1.723 57.987 56.287 -0.037 0.000 0.929 112 K CB -0.010 32.469 32.500 -0.035 0.000 0.713 112 K HN 0.155 nan 8.250 nan 0.000 0.439 113 R N -1.024 119.402 120.500 -0.124 0.000 2.275 113 R HA 0.087 4.427 4.340 -0.000 0.000 0.199 113 R C 1.095 177.355 176.300 -0.067 0.000 0.989 113 R CA 1.004 57.008 56.100 -0.160 0.000 1.016 113 R CB 0.092 30.137 30.300 -0.425 0.000 0.918 113 R HN 0.366 nan 8.270 nan 0.000 0.473 114 G N 0.583 109.352 108.800 -0.052 0.000 2.175 114 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.244 114 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.244 114 G C -0.156 174.832 174.900 0.147 0.000 0.982 114 G CA 0.485 45.628 45.100 0.072 0.000 0.641 114 G HN 0.639 nan 8.290 nan 0.000 0.527 115 Y N -0.403 119.907 120.300 0.017 0.000 2.552 115 Y HA 0.744 5.294 4.550 -0.001 0.000 0.337 115 Y C -0.084 175.836 175.900 0.033 0.000 1.094 115 Y CA -1.007 57.100 58.100 0.010 0.000 1.028 115 Y CB 0.593 39.055 38.460 0.002 0.000 1.321 115 Y HN 0.666 nan 8.280 nan 0.000 0.456 116 S N 2.282 118.079 115.700 0.161 0.000 2.672 116 S HA 0.753 5.223 4.470 -0.000 0.000 0.276 116 S C -1.268 173.538 174.600 0.344 0.000 1.207 116 S CA -0.449 57.827 58.200 0.127 0.000 1.002 116 S CB 1.792 65.025 63.200 0.055 0.000 0.998 116 S HN 0.832 nan 8.310 nan 0.000 0.542 117 F N 1.686 121.678 119.950 0.069 0.000 2.617 117 F HA 0.420 4.947 4.527 -0.001 0.000 0.325 117 F C -1.482 174.337 175.800 0.032 0.000 1.179 117 F CA -1.568 56.492 58.000 0.100 0.000 0.965 117 F CB 1.593 40.679 39.000 0.144 0.000 1.232 117 F HN 0.757 nan 8.300 nan 0.000 0.461 118 D N 4.184 124.519 120.400 -0.109 0.000 2.359 118 D HA 0.179 4.818 4.640 -0.000 0.000 0.230 118 D C -1.131 174.843 176.300 -0.543 0.000 1.118 118 D CA 0.055 53.896 54.000 -0.265 0.000 0.844 118 D CB 0.818 41.555 40.800 -0.104 0.000 1.059 118 D HN 0.452 nan 8.370 nan 0.000 0.493 119 D N 3.733 123.708 120.400 -0.709 0.000 2.505 119 D HA 0.146 4.786 4.640 -0.000 0.000 0.242 119 D C -0.280 175.825 176.300 -0.325 0.000 1.136 119 D CA -0.234 53.342 54.000 -0.707 0.000 0.954 119 D CB -0.187 40.066 40.800 -0.912 0.000 1.002 119 D HN 0.534 nan 8.370 nan 0.000 0.512 120 E N 1.313 121.384 120.200 -0.215 0.000 2.791 120 E HA -0.268 4.082 4.350 -0.000 0.000 0.271 120 E C 0.346 176.849 176.600 -0.163 0.000 1.044 120 E CA 0.602 56.908 56.400 -0.156 0.000 0.814 120 E CB -0.748 28.866 29.700 -0.143 0.000 1.400 120 E HN 0.652 nan 8.360 nan 0.000 0.423 121 E N -0.855 119.254 120.200 -0.151 0.000 2.318 121 E HA -0.076 4.274 4.350 -0.000 0.000 0.193 121 E C 1.729 178.303 176.600 -0.043 0.000 0.998 121 E CA 0.567 56.903 56.400 -0.108 0.000 0.859 121 E CB 0.049 29.671 29.700 -0.131 0.000 0.812 121 E HN 0.275 nan 8.360 nan 0.000 0.492 122 H N 0.279 119.212 119.070 -0.228 0.000 2.418 122 H HA 0.388 4.945 4.556 0.001 0.000 0.300 122 H C -0.292 174.914 175.328 -0.202 0.000 1.041 122 H CA 1.003 56.824 56.048 -0.378 0.000 1.364 122 H CB 0.495 30.017 29.762 -0.400 0.000 1.439 122 H HN 0.069 nan 8.280 nan 0.000 0.540 123 A N 0.335 123.097 122.820 -0.095 0.000 2.549 123 A HA 0.444 4.764 4.320 -0.000 0.000 0.297 123 A C -1.004 176.535 177.584 -0.075 0.000 1.061 123 A CA -0.742 51.231 52.037 -0.106 0.000 0.690 123 A CB 0.791 19.669 19.000 -0.203 0.000 1.287 123 A HN 0.206 nan 8.150 nan 0.000 0.402 124 L N 1.620 122.815 121.223 -0.046 0.000 2.525 124 L HA 0.318 4.658 4.340 -0.000 0.000 0.278 124 L C 1.573 178.424 176.870 -0.032 0.000 1.218 124 L CA 1.722 56.542 54.840 -0.033 0.000 0.878 124 L CB 0.360 42.425 42.059 0.010 0.000 1.127 124 L HN 1.544 nan 8.230 nan 0.000 0.492 125 G N 2.989 111.772 108.800 -0.027 0.000 2.179 125 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.260 125 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.260 125 G C -0.515 174.370 174.900 -0.026 0.000 0.977 125 G CA 0.084 45.172 45.100 -0.020 0.000 0.641 125 G HN 0.438 nan 8.290 nan 0.000 0.533 126 L N 0.759 121.958 121.223 -0.040 0.000 2.313 126 L HA 0.882 5.222 4.340 -0.000 0.000 0.283 126 L C 0.150 177.004 176.870 -0.026 0.000 1.013 126 L CA -1.164 53.655 54.840 -0.034 0.000 0.816 126 L CB 1.214 43.236 42.059 -0.062 0.000 1.236 126 L HN 0.211 nan 8.230 nan 0.000 0.419 127 R N 3.548 124.061 120.500 0.022 0.000 2.740 127 R HA 0.833 5.173 4.340 -0.000 0.000 0.282 127 R C -1.391 174.982 176.300 0.121 0.000 0.969 127 R CA -0.561 55.584 56.100 0.075 0.000 0.918 127 R CB 1.771 32.187 30.300 0.193 0.000 1.175 127 R HN 0.707 nan 8.270 nan 0.000 0.464 128 C N 2.324 121.718 119.300 0.156 0.000 2.898 128 C HA 0.626 5.086 4.460 -0.000 0.000 0.304 128 C C -0.937 174.219 174.990 0.277 0.000 1.237 128 C CA -0.926 58.193 59.018 0.169 0.000 1.529 128 C CB 1.420 29.210 27.740 0.083 0.000 2.021 128 C HN 0.621 nan 8.230 nan 0.000 0.474 129 L N 1.981 123.329 121.223 0.209 0.000 2.386 129 L HA 0.864 5.204 4.340 -0.000 0.000 0.271 129 L C -0.021 176.908 176.870 0.098 0.000 0.993 129 L CA -0.171 54.792 54.840 0.206 0.000 0.819 129 L CB 1.674 43.795 42.059 0.104 0.000 1.294 129 L HN 0.915 nan 8.230 nan 0.000 0.414 130 A N 2.249 125.133 122.820 0.106 0.000 2.556 130 A HA 1.002 5.322 4.320 -0.000 0.000 0.294 130 A C -1.462 176.125 177.584 0.005 0.000 1.091 130 A CA -0.341 51.697 52.037 0.001 0.000 0.704 130 A CB 2.144 21.100 19.000 -0.073 0.000 1.300 130 A HN 0.810 nan 8.150 nan 0.000 0.406 131 A N -0.302 122.473 122.820 -0.075 0.000 2.572 131 A HA 0.641 4.960 4.320 -0.000 0.000 0.295 131 A C -0.537 176.924 177.584 -0.205 0.000 1.072 131 A CA -0.397 51.596 52.037 -0.072 0.000 0.691 131 A CB 0.673 19.680 19.000 0.013 0.000 1.291 131 A HN 1.309 nan 8.150 nan 0.000 0.404 132 C N 0.898 120.056 119.300 -0.236 0.000 2.604 132 C HA 0.551 5.011 4.460 -0.000 0.000 0.396 132 C C 0.393 175.125 174.990 -0.429 0.000 1.282 132 C CA 0.072 58.806 59.018 -0.474 0.000 2.292 132 C CB -0.648 26.718 27.740 -0.623 0.000 2.633 132 C HN 0.585 nan 8.230 nan 0.000 0.620 133 I N 2.053 122.275 120.570 -0.581 0.000 2.460 133 I HA 0.483 4.653 4.170 -0.000 0.000 0.298 133 I C -0.633 175.122 176.117 -0.604 0.000 0.989 133 I CA -0.044 60.994 61.300 -0.436 0.000 1.173 133 I CB 0.994 38.709 38.000 -0.475 0.000 1.338 133 I HN 0.436 nan 8.210 nan 0.000 0.456 134 F N 2.985 122.954 119.950 0.032 0.000 2.522 134 F HA 0.346 4.873 4.527 -0.000 0.000 0.324 134 F C 0.318 176.322 175.800 0.341 0.000 1.077 134 F CA -0.882 57.239 58.000 0.202 0.000 0.944 134 F CB 1.182 40.263 39.000 0.135 0.000 1.175 134 F HN 0.472 nan 8.300 nan 0.000 0.468 135 D N 0.542 121.233 120.400 0.485 0.000 2.440 135 D HA 0.037 4.677 4.640 -0.000 0.000 0.269 135 D C 1.061 177.479 176.300 0.197 0.000 1.249 135 D CA -0.296 53.814 54.000 0.183 0.000 1.055 135 D CB 0.153 40.806 40.800 -0.245 0.000 1.104 135 D HN 0.611 nan 8.370 nan 0.000 0.561 136 E N -0.434 119.796 120.200 0.051 0.000 2.409 136 E HA -0.238 4.112 4.350 -0.000 0.000 0.198 136 E C 0.586 177.136 176.600 -0.083 0.000 1.024 136 E CA 1.094 57.457 56.400 -0.062 0.000 0.861 136 E CB -0.747 28.846 29.700 -0.178 0.000 0.788 136 E HN 0.698 nan 8.360 nan 0.000 0.521 137 H N 0.710 119.854 119.070 0.124 0.000 2.520 137 H HA 0.375 4.930 4.556 -0.000 0.000 0.284 137 H C -0.073 175.331 175.328 0.126 0.000 1.037 137 H CA -0.197 55.911 56.048 0.100 0.000 1.168 137 H CB 0.238 30.048 29.762 0.080 0.000 1.497 137 H HN 0.007 nan 8.280 nan 0.000 0.547 138 R N 0.712 121.356 120.500 0.240 0.000 3.531 138 R HA -0.179 4.161 4.340 -0.000 0.000 0.280 138 R C -0.949 175.587 176.300 0.393 0.000 1.130 138 R CA 0.457 56.698 56.100 0.235 0.000 0.757 138 R CB -2.048 28.294 30.300 0.071 0.000 1.218 138 R HN 0.532 nan 8.270 nan 0.000 0.454 139 E N 1.272 121.730 120.200 0.430 0.000 2.191 139 E HA 0.283 4.633 4.350 -0.000 0.000 0.278 139 E C -2.198 174.644 176.600 0.404 0.000 0.972 139 E CA -2.207 54.429 56.400 0.393 0.000 0.804 139 E CB 1.408 31.269 29.700 0.268 0.000 1.110 139 E HN -0.040 nan 8.360 nan 0.000 0.394 140 P HA 0.028 nan 4.420 nan 0.000 0.276 140 P C -0.654 176.713 177.300 0.112 0.000 1.235 140 P CA 0.145 63.157 63.100 -0.147 0.000 0.772 140 P CB 0.302 31.906 31.700 -0.160 0.000 0.871 141 F N 1.261 121.161 119.950 -0.082 0.000 2.856 141 F HA 0.692 5.219 4.527 0.000 0.000 0.338 141 F C -0.002 175.833 175.800 0.058 0.000 1.005 141 F CA -0.384 57.583 58.000 -0.056 0.000 1.155 141 F CB 0.237 39.168 39.000 -0.114 0.000 1.010 141 F HN 0.338 nan 8.300 nan 0.000 0.587 142 A N 1.072 123.541 122.820 -0.585 0.000 2.527 142 A HA 0.929 5.249 4.320 -0.000 0.000 0.293 142 A C -1.293 176.084 177.584 -0.345 0.000 1.117 142 A CA -0.427 51.401 52.037 -0.348 0.000 0.723 142 A CB 1.154 19.687 19.000 -0.779 0.000 1.313 142 A HN 0.784 nan 8.150 nan 0.000 0.411 143 A N 0.132 122.745 122.820 -0.344 0.000 2.475 143 A HA 0.743 5.063 4.320 -0.000 0.000 0.301 143 A C -1.099 176.317 177.584 -0.281 0.000 1.059 143 A CA -0.322 51.407 52.037 -0.514 0.000 0.710 143 A CB 1.010 19.457 19.000 -0.921 0.000 1.288 143 A HN 1.618 nan 8.150 nan 0.000 0.408 144 I N 1.781 122.214 120.570 -0.228 0.000 2.441 144 I HA 0.689 4.859 4.170 -0.000 0.000 0.295 144 I C -0.028 176.019 176.117 -0.118 0.000 0.994 144 I CA -0.095 61.120 61.300 -0.143 0.000 1.144 144 I CB 1.823 39.753 38.000 -0.116 0.000 1.314 144 I HN 0.768 nan 8.210 nan 0.000 0.445 145 S N 7.113 122.764 115.700 -0.082 0.000 2.548 145 S HA 0.660 5.129 4.470 -0.000 0.000 0.286 145 S C -0.746 173.834 174.600 -0.033 0.000 1.098 145 S CA -0.836 57.335 58.200 -0.049 0.000 0.930 145 S CB 1.621 64.800 63.200 -0.036 0.000 1.070 145 S HN 0.532 nan 8.310 nan 0.000 0.480 146 I N 2.336 122.899 120.570 -0.012 0.000 2.359 146 I HA 0.458 4.628 4.170 -0.000 0.000 0.294 146 I C -0.306 175.850 176.117 0.065 0.000 0.987 146 I CA -0.312 60.989 61.300 0.001 0.000 1.225 146 I CB 1.799 39.782 38.000 -0.028 0.000 1.366 146 I HN 0.648 nan 8.210 nan 0.000 0.466 147 S N 3.693 119.429 115.700 0.060 0.000 2.614 147 S HA 0.877 5.347 4.470 -0.000 0.000 0.288 147 S C -0.166 174.477 174.600 0.071 0.000 1.137 147 S CA -0.749 57.491 58.200 0.066 0.000 0.992 147 S CB 2.078 65.299 63.200 0.035 0.000 1.026 147 S HN 0.954 nan 8.310 nan 0.000 0.486 148 G N 2.309 111.155 108.800 0.076 0.000 2.550 148 G HA2 0.684 4.644 3.960 -0.000 0.000 0.293 148 G HA3 0.684 4.644 3.960 -0.000 0.000 0.293 148 G C -3.588 171.331 174.900 0.032 0.000 1.402 148 G CA -0.996 44.139 45.100 0.060 0.000 0.784 148 G HN 0.415 nan 8.290 nan 0.000 0.482 149 P HA 0.244 nan 4.420 nan 0.000 0.278 149 P C 1.362 178.652 177.300 -0.017 0.000 1.238 149 P CA -0.546 62.544 63.100 -0.016 0.000 0.794 149 P CB 1.441 33.118 31.700 -0.039 0.000 0.955 150 I N -0.736 119.827 120.570 -0.012 0.000 2.530 150 I HA -0.193 3.977 4.170 -0.000 0.000 0.257 150 I C 1.735 177.835 176.117 -0.030 0.000 1.179 150 I CA 1.298 62.592 61.300 -0.010 0.000 1.440 150 I CB -0.965 37.036 38.000 0.001 0.000 1.087 150 I HN 0.101 nan 8.210 nan 0.000 0.440 151 S N 0.975 116.652 115.700 -0.037 0.000 2.400 151 S HA -0.096 4.374 4.470 -0.000 0.000 0.232 151 S C 2.080 176.642 174.600 -0.064 0.000 1.025 151 S CA 1.570 59.742 58.200 -0.047 0.000 0.993 151 S CB -0.199 62.971 63.200 -0.050 0.000 0.808 151 S HN 0.599 nan 8.310 nan 0.000 0.478 152 R N -0.276 120.178 120.500 -0.076 0.000 2.194 152 R HA 0.327 4.667 4.340 -0.000 0.000 0.194 152 R C 0.352 176.585 176.300 -0.111 0.000 0.985 152 R CA 0.248 56.298 56.100 -0.083 0.000 1.104 152 R CB 0.157 30.393 30.300 -0.106 0.000 1.092 152 R HN 0.286 nan 8.270 nan 0.000 0.555 153 I N 3.817 124.320 120.570 -0.113 0.000 2.268 153 I HA 0.024 4.194 4.170 -0.000 0.000 0.298 153 I C 0.245 176.252 176.117 -0.183 0.000 1.185 153 I CA -0.040 61.119 61.300 -0.236 0.000 1.548 153 I CB -0.308 37.625 38.000 -0.111 0.000 1.492 153 I HN 0.146 nan 8.210 nan 0.000 0.711 154 T N -1.623 112.803 114.554 -0.212 0.000 2.918 154 T HA 0.188 4.538 4.350 -0.000 0.000 0.283 154 T C 0.977 175.585 174.700 -0.154 0.000 1.001 154 T CA -0.779 61.242 62.100 -0.131 0.000 1.041 154 T CB 1.838 70.645 68.868 -0.103 0.000 1.028 154 T HN 0.264 nan 8.240 nan 0.000 0.511 155 D N 1.215 121.567 120.400 -0.080 0.000 2.170 155 D HA -0.183 4.457 4.640 -0.000 0.000 0.193 155 D C 1.802 178.033 176.300 -0.115 0.000 1.004 155 D CA 1.853 55.810 54.000 -0.072 0.000 0.860 155 D CB -0.242 40.546 40.800 -0.020 0.000 0.931 155 D HN 0.875 nan 8.370 nan 0.000 0.448 156 D N -0.250 120.084 120.400 -0.111 0.000 2.371 156 D HA -0.129 4.511 4.640 -0.000 0.000 0.221 156 D C 1.398 177.609 176.300 -0.149 0.000 0.986 156 D CA 0.405 54.343 54.000 -0.104 0.000 0.899 156 D CB -0.134 40.622 40.800 -0.072 0.000 0.902 156 D HN 0.229 nan 8.370 nan 0.000 0.530 157 R N 0.072 120.419 120.500 -0.256 0.000 2.365 157 R HA 0.176 4.516 4.340 -0.000 0.000 0.223 157 R C 2.088 178.095 176.300 -0.488 0.000 0.899 157 R CA -0.054 55.803 56.100 -0.404 0.000 1.059 157 R CB 0.606 30.477 30.300 -0.715 0.000 1.086 157 R HN 0.053 nan 8.270 nan 0.000 0.522 158 V N 0.799 120.469 119.914 -0.407 0.000 2.261 158 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 158 V C 2.121 178.000 176.094 -0.359 0.000 1.047 158 V CA 2.257 64.279 62.300 -0.464 0.000 1.015 158 V CB -0.483 31.001 31.823 -0.565 0.000 0.642 158 V HN 0.294 nan 8.190 nan 0.000 0.446 159 T N -0.591 113.835 114.554 -0.215 0.000 2.684 159 T HA -0.269 4.081 4.350 -0.000 0.000 0.267 159 T C 1.889 176.496 174.700 -0.155 0.000 1.036 159 T CA 1.956 63.976 62.100 -0.135 0.000 1.148 159 T CB -0.271 68.576 68.868 -0.033 0.000 0.863 159 T HN 0.632 nan 8.240 nan 0.000 0.436 160 E N 0.112 120.267 120.200 -0.076 0.000 2.058 160 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 160 E C 1.952 178.600 176.600 0.080 0.000 0.997 160 E CA 1.187 57.595 56.400 0.014 0.000 0.801 160 E CB -0.268 29.484 29.700 0.086 0.000 0.746 160 E HN 0.625 nan 8.360 nan 0.000 0.450 161 F N 0.309 120.112 119.950 -0.245 0.000 2.171 161 F HA -0.120 4.407 4.527 0.000 0.000 0.300 161 F C 2.468 178.031 175.800 -0.395 0.000 1.090 161 F CA 0.466 58.309 58.000 -0.261 0.000 1.293 161 F CB -0.391 38.474 39.000 -0.225 0.000 1.013 161 F HN 0.223 nan 8.300 nan 0.000 0.486 162 G N 0.049 108.538 108.800 -0.519 0.000 2.476 162 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.218 162 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.218 162 G C 1.822 176.425 174.900 -0.495 0.000 1.164 162 G CA 0.957 45.364 45.100 -1.155 0.000 0.768 162 G HN 0.440 nan 8.290 nan 0.000 0.560 163 A N 0.603 123.255 122.820 -0.280 0.000 1.883 163 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 163 A C 2.503 180.025 177.584 -0.103 0.000 1.186 163 A CA 2.011 53.979 52.037 -0.115 0.000 0.624 163 A CB -0.406 18.553 19.000 -0.068 0.000 0.822 163 A HN 0.400 nan 8.150 nan 0.000 0.444 164 M N -1.247 118.274 119.600 -0.131 0.000 2.108 164 M HA -0.129 4.350 4.480 -0.000 0.000 0.261 164 M C 2.177 178.398 176.300 -0.132 0.000 1.066 164 M CA 1.684 56.898 55.300 -0.144 0.000 1.107 164 M CB -0.420 32.041 32.600 -0.231 0.000 1.356 164 M HN 0.326 nan 8.290 nan 0.000 0.406 165 V N 0.442 120.272 119.914 -0.140 0.000 2.591 165 V HA -0.156 3.964 4.120 -0.000 0.000 0.249 165 V C 2.008 178.070 176.094 -0.054 0.000 1.053 165 V CA 1.239 63.477 62.300 -0.103 0.000 1.068 165 V CB -0.135 31.631 31.823 -0.095 0.000 0.689 165 V HN 0.357 nan 8.190 nan 0.000 0.462 166 I N 0.179 120.729 120.570 -0.032 0.000 2.127 166 I HA -0.301 3.869 4.170 -0.000 0.000 0.241 166 I C 2.539 178.659 176.117 0.006 0.000 1.075 166 I CA 2.329 63.640 61.300 0.019 0.000 1.334 166 I CB -0.453 37.576 38.000 0.049 0.000 1.040 166 I HN 0.288 nan 8.210 nan 0.000 0.405 167 K N 1.108 121.499 120.400 -0.015 0.000 2.032 167 K HA -0.243 4.077 4.320 -0.000 0.000 0.209 167 K C 2.191 178.781 176.600 -0.018 0.000 1.048 167 K CA 1.742 58.020 56.287 -0.015 0.000 0.927 167 K CB -0.192 32.289 32.500 -0.031 0.000 0.712 167 K HN 0.317 nan 8.250 nan 0.000 0.441 168 A N 1.008 123.804 122.820 -0.040 0.000 1.883 168 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 168 A C 2.359 179.929 177.584 -0.025 0.000 1.186 168 A CA 2.166 54.177 52.037 -0.044 0.000 0.624 168 A CB -1.002 17.954 19.000 -0.073 0.000 0.822 168 A HN 0.526 nan 8.150 nan 0.000 0.444 169 A N -0.378 122.429 122.820 -0.022 0.000 1.902 169 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 169 A C 2.106 179.714 177.584 0.040 0.000 1.181 169 A CA 1.933 53.963 52.037 -0.012 0.000 0.623 169 A CB -0.459 18.530 19.000 -0.018 0.000 0.818 169 A HN 0.557 nan 8.150 nan 0.000 0.443 170 K N -0.268 120.164 120.400 0.053 0.000 2.097 170 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 170 K C 1.950 178.589 176.600 0.064 0.000 1.049 170 K CA 1.605 57.936 56.287 0.072 0.000 0.933 170 K CB -0.148 32.384 32.500 0.052 0.000 0.717 170 K HN 0.637 nan 8.250 nan 0.000 0.442 171 E N 0.232 120.456 120.200 0.039 0.000 2.106 171 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 171 E C 2.034 178.670 176.600 0.060 0.000 0.984 171 E CA 1.084 57.507 56.400 0.038 0.000 0.806 171 E CB 0.058 29.766 29.700 0.014 0.000 0.750 171 E HN 0.047 nan 8.360 nan 0.000 0.458 172 V N 1.287 121.234 119.914 0.055 0.000 2.295 172 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 172 V C 2.345 178.531 176.094 0.154 0.000 1.049 172 V CA 2.141 64.490 62.300 0.083 0.000 1.024 172 V CB -0.882 30.957 31.823 0.028 0.000 0.648 172 V HN 0.311 nan 8.190 nan 0.000 0.447 173 T N 0.678 115.320 114.554 0.148 0.000 2.624 173 T HA -0.259 4.091 4.350 -0.000 0.000 0.268 173 T C 1.891 176.726 174.700 0.225 0.000 1.041 173 T CA 2.032 64.268 62.100 0.226 0.000 1.159 173 T CB -0.425 68.585 68.868 0.237 0.000 0.863 173 T HN 0.274 nan 8.240 nan 0.000 0.434 174 L N 0.457 121.769 121.223 0.149 0.000 2.012 174 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 174 L C 3.067 180.006 176.870 0.116 0.000 1.073 174 L CA 1.520 56.429 54.840 0.114 0.000 0.748 174 L CB -0.771 41.332 42.059 0.073 0.000 0.891 174 L HN 0.298 nan 8.230 nan 0.000 0.431 175 A N -0.932 121.961 122.820 0.122 0.000 1.902 175 A HA -0.294 4.026 4.320 -0.000 0.000 0.217 175 A C 2.156 179.817 177.584 0.129 0.000 1.181 175 A CA 1.568 53.668 52.037 0.105 0.000 0.623 175 A CB -0.900 18.161 19.000 0.101 0.000 0.818 175 A HN 0.478 nan 8.150 nan 0.000 0.443 176 Y N 0.772 121.130 120.300 0.097 0.000 2.181 176 Y HA -0.068 4.482 4.550 -0.000 0.000 0.288 176 Y C 2.480 178.421 175.900 0.069 0.000 1.146 176 Y CA 1.467 59.637 58.100 0.116 0.000 1.164 176 Y CB -0.708 37.885 38.460 0.222 0.000 0.982 176 Y HN 0.251 nan 8.280 nan 0.000 0.515 177 G N -0.587 108.316 108.800 0.172 0.000 2.446 177 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.217 177 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.217 177 G C 1.883 176.757 174.900 -0.044 0.000 1.168 177 G CA 0.848 45.984 45.100 0.061 0.000 0.771 177 G HN 0.595 nan 8.290 nan 0.000 0.551 178 G N -0.239 108.549 108.800 -0.019 0.000 2.443 178 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.219 178 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.219 178 G C 1.477 176.330 174.900 -0.078 0.000 1.131 178 G CA 0.975 46.054 45.100 -0.036 0.000 0.775 178 G HN 0.365 nan 8.290 nan 0.000 0.547 179 M N -0.189 119.331 119.600 -0.132 0.000 2.300 179 M HA 0.328 4.808 4.480 -0.000 0.000 0.313 179 M C 0.387 176.513 176.300 -0.291 0.000 0.988 179 M CA -0.577 54.629 55.300 -0.157 0.000 1.012 179 M CB 0.053 32.603 32.600 -0.084 0.000 1.586 179 M HN 0.008 nan 8.290 nan 0.000 0.562 180 R N 1.521 121.700 120.500 -0.534 0.000 3.292 180 R HA -0.112 4.228 4.340 -0.000 0.000 0.196 180 R C 1.222 177.322 176.300 -0.332 0.000 0.751 180 R CA 1.499 57.205 56.100 -0.658 0.000 0.961 180 R CB -0.594 29.461 30.300 -0.409 0.000 1.003 180 R HN 0.715 nan 8.270 nan 0.000 0.353 181 G N 1.987 110.630 108.800 -0.263 0.000 2.179 181 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.260 181 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.260 181 G C 0.347 175.184 174.900 -0.105 0.000 0.977 181 G CA 0.447 45.450 45.100 -0.163 0.000 0.641 181 G HN 0.613 nan 8.290 nan 0.000 0.533 182 S N 0.000 115.645 115.700 -0.091 0.000 2.498 182 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 182 S CA 0.000 58.174 58.200 -0.043 0.000 1.107 182 S CB 0.000 63.178 63.200 -0.036 0.000 0.593 182 S HN 0.000 nan 8.310 nan 0.000 0.517