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 1ecr_1_A DATA FIRST_RESID 5 DATA SEQUENCE DLVDRLNTTF RQMEQELAIF AAHLEQHKLL VARVFSLPEV KKEDEHNPLN DATA SEQUENCE RIEVKQHLGN DAQSLALRHF RHLFIQQQSE NRSSKAAVRL PGVLCYQVDN DATA SEQUENCE LSQAALVSHI QHINKLKTTF EHIVTVESEL PTAARFEWVH RHLPGLITLN DATA SEQUENCE AYRTLTVLHD PATLRFGWAN KHIIKNLHRD EVLAQLEKSL KSPRSVAPWT DATA SEQUENCE REEWQRKLER EYQDIAALPQ NAKLKIKRPV KVQPIARVWY KGDQKQVQHA DATA SEQUENCE CPTPLIALIN RDNGAGVPDV GELLNYDADN VQHRYKPQAQ PLRLIIPRLH DATA SEQUENCE LYVAD 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.350 176.300 0.083 0.000 2.045 5 D CA 0.000 54.035 54.000 0.058 0.000 0.868 5 D CB 0.000 40.832 40.800 0.053 0.000 0.688 6 L N 1.782 123.075 121.223 0.117 0.000 1.956 6 L HA -0.105 4.232 4.340 -0.005 0.000 0.216 6 L C 2.283 179.278 176.870 0.208 0.000 1.073 6 L CA 2.020 56.974 54.840 0.190 0.000 0.762 6 L CB -0.881 41.317 42.059 0.231 0.000 0.889 6 L HN 0.248 nan 8.230 nan 0.000 0.433 7 V N -0.135 119.885 119.914 0.177 0.000 2.568 7 V HA -0.298 3.819 4.120 -0.005 0.000 0.253 7 V C 2.224 178.250 176.094 -0.115 0.000 1.072 7 V CA 1.942 64.188 62.300 -0.091 0.000 1.084 7 V CB -0.748 30.921 31.823 -0.256 0.000 0.676 7 V HN 0.474 nan 8.190 nan 0.000 0.469 8 D N 0.086 120.475 120.400 -0.018 0.000 2.085 8 D HA -0.141 4.496 4.640 -0.005 0.000 0.199 8 D C 2.446 178.764 176.300 0.030 0.000 0.981 8 D CA 1.201 55.199 54.000 -0.004 0.000 0.834 8 D CB -0.156 40.654 40.800 0.017 0.000 0.992 8 D HN 0.167 nan 8.370 nan 0.000 0.457 9 R N -0.431 120.109 120.500 0.066 0.000 2.127 9 R HA -0.128 4.209 4.340 -0.005 0.000 0.238 9 R C 2.211 178.590 176.300 0.132 0.000 1.134 9 R CA 0.666 56.823 56.100 0.096 0.000 0.975 9 R CB -0.430 29.939 30.300 0.115 0.000 0.865 9 R HN 0.253 nan 8.270 nan 0.000 0.447 10 L N 1.516 122.814 121.223 0.126 0.000 1.943 10 L HA -0.250 4.087 4.340 -0.005 0.000 0.215 10 L C 1.662 178.632 176.870 0.167 0.000 1.074 10 L CA 1.948 56.890 54.840 0.169 0.000 0.759 10 L CB -0.823 41.214 42.059 -0.037 0.000 0.888 10 L HN 0.176 nan 8.230 nan 0.000 0.433 11 N N -1.123 117.605 118.700 0.047 0.000 2.036 11 N HA -0.222 4.515 4.740 -0.005 0.000 0.195 11 N C 1.627 177.193 175.510 0.094 0.000 1.037 11 N CA 2.302 55.394 53.050 0.070 0.000 0.855 11 N CB -0.502 37.989 38.487 0.006 0.000 1.033 11 N HN 0.487 nan 8.380 nan 0.000 0.423 12 T N 0.935 115.526 114.554 0.062 0.000 2.624 12 T HA -0.142 4.205 4.350 -0.005 0.000 0.268 12 T C 1.958 176.685 174.700 0.046 0.000 1.041 12 T CA 1.991 64.120 62.100 0.048 0.000 1.159 12 T CB -0.623 68.272 68.868 0.045 0.000 0.863 12 T HN 0.390 nan 8.240 nan 0.000 0.434 13 T N 1.432 116.036 114.554 0.083 0.000 2.867 13 T HA -0.012 4.335 4.350 -0.005 0.000 0.268 13 T C 1.516 176.195 174.700 -0.035 0.000 1.057 13 T CA 0.774 62.909 62.100 0.059 0.000 1.136 13 T CB -0.398 68.566 68.868 0.160 0.000 0.874 13 T HN 0.334 nan 8.240 nan 0.000 0.466 14 F N 2.321 122.128 119.950 -0.238 0.000 2.074 14 F HA 0.090 4.614 4.527 -0.004 0.000 0.293 14 F C 2.350 178.024 175.800 -0.210 0.000 1.116 14 F CA 0.931 58.681 58.000 -0.418 0.000 1.212 14 F CB -0.277 38.456 39.000 -0.444 0.000 0.998 14 F HN -0.193 nan 8.300 nan 0.000 0.471 15 R N 0.556 120.965 120.500 -0.152 0.000 2.139 15 R HA -0.207 4.130 4.340 -0.005 0.000 0.243 15 R C 2.316 178.486 176.300 -0.217 0.000 1.145 15 R CA 1.687 57.657 56.100 -0.216 0.000 0.976 15 R CB -0.881 29.390 30.300 -0.049 0.000 0.866 15 R HN 0.528 nan 8.270 nan 0.000 0.449 16 Q N -0.808 118.902 119.800 -0.151 0.000 2.083 16 Q HA -0.067 4.270 4.340 -0.005 0.000 0.198 16 Q C 1.973 177.880 176.000 -0.155 0.000 0.969 16 Q CA 1.205 56.946 55.803 -0.103 0.000 0.838 16 Q CB 0.021 28.734 28.738 -0.042 0.000 0.900 16 Q HN 0.319 nan 8.270 nan 0.000 0.436 17 M N 0.370 119.826 119.600 -0.240 0.000 2.099 17 M HA -0.206 4.271 4.480 -0.005 0.000 0.262 17 M C 1.939 178.058 176.300 -0.302 0.000 1.067 17 M CA 1.808 56.952 55.300 -0.260 0.000 1.124 17 M CB -0.246 32.183 32.600 -0.286 0.000 1.353 17 M HN 0.246 nan 8.290 nan 0.000 0.410 18 E N -0.157 119.745 120.200 -0.495 0.000 2.085 18 E HA -0.326 4.022 4.350 -0.005 0.000 0.194 18 E C 1.941 178.400 176.600 -0.236 0.000 0.994 18 E CA 1.995 58.128 56.400 -0.444 0.000 0.801 18 E CB -0.083 29.217 29.700 -0.667 0.000 0.743 18 E HN 0.540 nan 8.360 nan 0.000 0.453 19 Q N 0.769 120.448 119.800 -0.201 0.000 2.046 19 Q HA -0.180 4.157 4.340 -0.005 0.000 0.200 19 Q C 2.000 177.947 176.000 -0.088 0.000 0.975 19 Q CA 1.704 57.435 55.803 -0.121 0.000 0.836 19 Q CB -0.245 28.436 28.738 -0.094 0.000 0.896 19 Q HN 0.183 nan 8.270 nan 0.000 0.428 20 E N -0.238 119.920 120.200 -0.070 0.000 2.160 20 E HA -0.165 4.182 4.350 -0.005 0.000 0.195 20 E C 1.859 178.425 176.600 -0.056 0.000 0.991 20 E CA 0.798 57.190 56.400 -0.013 0.000 0.810 20 E CB -0.159 29.563 29.700 0.037 0.000 0.742 20 E HN 0.324 nan 8.360 nan 0.000 0.466 21 L N 0.650 121.821 121.223 -0.086 0.000 1.994 21 L HA -0.167 4.171 4.340 -0.005 0.000 0.208 21 L C 2.381 179.233 176.870 -0.029 0.000 1.071 21 L CA 2.105 56.909 54.840 -0.059 0.000 0.745 21 L CB -1.017 41.001 42.059 -0.068 0.000 0.892 21 L HN 0.058 nan 8.230 nan 0.000 0.431 22 A N -0.323 122.458 122.820 -0.065 0.000 1.884 22 A HA -0.274 4.043 4.320 -0.005 0.000 0.219 22 A C 2.294 179.789 177.584 -0.149 0.000 1.197 22 A CA 2.414 54.404 52.037 -0.079 0.000 0.637 22 A CB -1.018 17.936 19.000 -0.076 0.000 0.827 22 A HN 0.467 nan 8.150 nan 0.000 0.450 23 I N -1.869 118.581 120.570 -0.201 0.000 2.091 23 I HA -0.298 3.869 4.170 -0.005 0.000 0.239 23 I C 2.380 178.101 176.117 -0.660 0.000 1.061 23 I CA 2.115 63.175 61.300 -0.400 0.000 1.317 23 I CB -0.520 37.290 38.000 -0.317 0.000 1.031 23 I HN 0.487 nan 8.210 nan 0.000 0.401 24 F N 1.875 121.367 119.950 -0.763 0.000 2.087 24 F HA -0.349 4.175 4.527 -0.005 0.000 0.299 24 F C 2.395 177.938 175.800 -0.428 0.000 1.100 24 F CA 1.657 59.187 58.000 -0.783 0.000 1.226 24 F CB -0.605 38.025 39.000 -0.617 0.000 0.983 24 F HN 0.055 nan 8.300 nan 0.000 0.479 25 A N 0.600 123.134 122.820 -0.476 0.000 1.858 25 A HA -0.038 4.279 4.320 -0.005 0.000 0.216 25 A C 2.510 179.916 177.584 -0.297 0.000 1.190 25 A CA 2.231 54.028 52.037 -0.400 0.000 0.617 25 A CB -1.714 17.206 19.000 -0.132 0.000 0.827 25 A HN 0.602 nan 8.150 nan 0.000 0.443 26 A N -0.689 122.012 122.820 -0.199 0.000 1.873 26 A HA -0.272 4.045 4.320 -0.005 0.000 0.218 26 A C 2.000 179.580 177.584 -0.006 0.000 1.193 26 A CA 2.180 54.172 52.037 -0.075 0.000 0.629 26 A CB -1.152 17.833 19.000 -0.024 0.000 0.826 26 A HN 0.641 nan 8.150 nan 0.000 0.447 27 H N -0.363 118.582 119.070 -0.209 0.000 2.457 27 H HA -0.048 4.505 4.556 -0.005 0.000 0.297 27 H C 1.906 177.085 175.328 -0.249 0.000 1.092 27 H CA 1.272 57.220 56.048 -0.166 0.000 1.309 27 H CB -0.500 29.173 29.762 -0.149 0.000 1.382 27 H HN 0.422 nan 8.280 nan 0.000 0.535 28 L N 0.287 121.276 121.223 -0.389 0.000 2.109 28 L HA -0.115 4.222 4.340 -0.005 0.000 0.207 28 L C 1.929 178.584 176.870 -0.359 0.000 1.086 28 L CA 1.119 55.572 54.840 -0.644 0.000 0.760 28 L CB -0.218 41.353 42.059 -0.812 0.000 0.910 28 L HN 0.326 nan 8.230 nan 0.000 0.437 29 E N -0.459 119.646 120.200 -0.159 0.000 2.472 29 E HA -0.240 4.108 4.350 -0.005 0.000 0.200 29 E C 1.568 178.168 176.600 0.000 0.000 1.046 29 E CA 0.390 56.768 56.400 -0.037 0.000 0.871 29 E CB 0.049 29.739 29.700 -0.018 0.000 0.806 29 E HN 0.376 nan 8.360 nan 0.000 0.533 30 Q N -0.264 119.550 119.800 0.023 0.000 2.403 30 Q HA 0.046 4.383 4.340 -0.005 0.000 0.203 30 Q C -0.456 175.533 176.000 -0.019 0.000 0.932 30 Q CA 0.477 56.288 55.803 0.013 0.000 0.945 30 Q CB 0.305 29.035 28.738 -0.013 0.000 1.045 30 Q HN 0.254 nan 8.270 nan 0.000 0.511 31 H N -1.328 117.649 119.070 -0.156 0.000 2.693 31 H HA 0.361 4.914 4.556 -0.005 0.000 0.348 31 H C -0.755 174.597 175.328 0.040 0.000 1.222 31 H CA -0.901 55.082 56.048 -0.109 0.000 1.270 31 H CB 0.823 30.433 29.762 -0.253 0.000 1.798 31 H HN -0.221 nan 8.280 nan 0.000 0.592 32 K N 1.703 122.247 120.400 0.239 0.000 2.292 32 K HA 0.153 4.470 4.320 -0.005 0.000 0.290 32 K C -0.790 176.000 176.600 0.315 0.000 1.083 32 K CA -0.520 55.897 56.287 0.216 0.000 0.918 32 K CB 0.073 32.648 32.500 0.125 0.000 1.089 32 K HN 0.301 nan 8.250 nan 0.000 0.473 33 L N 6.708 128.088 121.223 0.262 0.000 2.407 33 L HA 0.059 4.396 4.340 -0.005 0.000 0.282 33 L C 0.780 177.650 176.870 -0.000 0.000 1.110 33 L CA 0.388 55.270 54.840 0.070 0.000 0.863 33 L CB 0.340 42.423 42.059 0.039 0.000 1.207 33 L HN 0.799 nan 8.230 nan 0.000 0.454 34 L N 4.575 125.779 121.223 -0.033 0.000 2.044 34 L HA 0.044 4.381 4.340 -0.005 0.000 0.205 34 L C 0.080 176.925 176.870 -0.041 0.000 1.075 34 L CA 0.609 55.439 54.840 -0.017 0.000 0.747 34 L CB -0.165 41.892 42.059 -0.003 0.000 0.903 34 L HN 0.426 nan 8.230 nan 0.000 0.435 35 V N -1.721 118.142 119.914 -0.084 0.000 3.048 35 V HA 0.746 4.863 4.120 -0.005 0.000 0.303 35 V C -0.981 175.042 176.094 -0.118 0.000 1.214 35 V CA -0.794 61.463 62.300 -0.072 0.000 0.984 35 V CB 1.760 33.560 31.823 -0.040 0.000 1.054 35 V HN 0.080 nan 8.190 nan 0.000 0.430 36 A N 3.386 126.144 122.820 -0.103 0.000 2.486 36 A HA 0.989 5.306 4.320 -0.005 0.000 0.300 36 A C -0.887 176.612 177.584 -0.141 0.000 1.048 36 A CA -0.741 51.218 52.037 -0.131 0.000 0.696 36 A CB 2.140 21.059 19.000 -0.133 0.000 1.278 36 A HN 0.708 nan 8.150 nan 0.000 0.405 37 R N 0.726 121.104 120.500 -0.204 0.000 2.523 37 R HA 0.530 4.867 4.340 -0.005 0.000 0.278 37 R C -1.652 174.269 176.300 -0.631 0.000 1.150 37 R CA -0.351 55.518 56.100 -0.385 0.000 0.987 37 R CB 2.045 32.173 30.300 -0.286 0.000 1.232 37 R HN 1.171 nan 8.270 nan 0.000 0.424 38 V N -0.160 119.271 119.914 -0.804 0.000 2.971 38 V HA 0.735 4.852 4.120 -0.005 0.000 0.309 38 V C -1.104 174.431 176.094 -0.932 0.000 1.130 38 V CA -1.043 60.797 62.300 -0.768 0.000 0.964 38 V CB 2.274 33.881 31.823 -0.360 0.000 1.029 38 V HN 0.481 nan 8.190 nan 0.000 0.427 39 F N 1.083 120.932 119.950 -0.169 0.000 2.467 39 F HA 0.706 5.230 4.527 -0.005 0.000 0.336 39 F C 0.726 176.487 175.800 -0.064 0.000 1.123 39 F CA -0.539 57.380 58.000 -0.135 0.000 0.964 39 F CB 2.153 41.025 39.000 -0.213 0.000 1.136 39 F HN 0.522 nan 8.300 nan 0.000 0.447 40 S N 4.324 120.098 115.700 0.123 0.000 2.465 40 S HA 0.516 4.983 4.470 -0.005 0.000 0.279 40 S C -0.335 174.336 174.600 0.118 0.000 1.201 40 S CA -0.552 57.717 58.200 0.116 0.000 1.053 40 S CB 0.503 63.819 63.200 0.193 0.000 0.953 40 S HN 0.232 nan 8.310 nan 0.000 0.488 41 L N 4.092 125.383 121.223 0.113 0.000 2.379 41 L HA 0.550 4.887 4.340 -0.005 0.000 0.269 41 L C -1.921 175.010 176.870 0.102 0.000 1.084 41 L CA -2.401 52.523 54.840 0.140 0.000 0.802 41 L CB -0.763 41.401 42.059 0.174 0.000 1.175 41 L HN 0.365 nan 8.230 nan 0.000 0.448 42 P HA 0.120 nan 4.420 nan 0.000 0.269 42 P C -0.503 176.837 177.300 0.066 0.000 1.209 42 P CA -0.428 62.714 63.100 0.069 0.000 0.776 42 P CB 0.453 32.187 31.700 0.057 0.000 0.876 43 E N 1.634 121.870 120.200 0.059 0.000 2.360 43 E HA 0.150 4.497 4.350 -0.005 0.000 0.269 43 E C -1.077 175.554 176.600 0.052 0.000 1.022 43 E CA -0.412 56.024 56.400 0.059 0.000 0.887 43 E CB 0.479 30.211 29.700 0.054 0.000 0.990 43 E HN 0.084 nan 8.360 nan 0.000 0.426 44 V N 5.470 125.416 119.914 0.054 0.000 2.347 44 V HA 0.179 4.296 4.120 -0.005 0.000 0.280 44 V C -0.573 175.545 176.094 0.040 0.000 1.021 44 V CA -0.773 61.554 62.300 0.045 0.000 0.847 44 V CB 1.042 32.894 31.823 0.047 0.000 0.990 44 V HN 0.615 nan 8.190 nan 0.000 0.444 45 K N 3.450 123.869 120.400 0.032 0.000 2.098 45 K HA 0.479 4.796 4.320 -0.005 0.000 0.261 45 K C 0.688 177.298 176.600 0.017 0.000 0.987 45 K CA -0.894 55.409 56.287 0.026 0.000 0.916 45 K CB 0.896 33.409 32.500 0.022 0.000 1.039 45 K HN 0.254 nan 8.250 nan 0.000 0.455 46 K N 1.544 121.949 120.400 0.008 0.000 2.189 46 K HA -0.275 4.042 4.320 -0.005 0.000 0.207 46 K C 1.174 177.764 176.600 -0.016 0.000 1.046 46 K CA 2.144 58.425 56.287 -0.011 0.000 0.928 46 K CB -0.078 32.412 32.500 -0.017 0.000 0.720 46 K HN 0.861 nan 8.250 nan 0.000 0.458 47 E N -1.032 119.166 120.200 -0.003 0.000 2.338 47 E HA -0.147 4.200 4.350 -0.005 0.000 0.197 47 E C 0.600 177.208 176.600 0.014 0.000 1.007 47 E CA 1.405 57.805 56.400 0.001 0.000 0.849 47 E CB 0.071 29.774 29.700 0.004 0.000 0.774 47 E HN 0.281 nan 8.360 nan 0.000 0.506 48 D N 0.399 120.812 120.400 0.021 0.000 2.398 48 D HA -0.009 4.628 4.640 -0.005 0.000 0.210 48 D C 1.258 177.590 176.300 0.053 0.000 1.094 48 D CA 0.011 54.033 54.000 0.036 0.000 0.839 48 D CB 0.181 41.000 40.800 0.031 0.000 0.963 48 D HN 0.267 nan 8.370 nan 0.000 0.506 49 E N 0.357 120.581 120.200 0.039 0.000 2.108 49 E HA -0.252 4.095 4.350 -0.005 0.000 0.203 49 E C 0.670 177.368 176.600 0.164 0.000 1.022 49 E CA 1.271 57.702 56.400 0.053 0.000 0.823 49 E CB -0.006 29.675 29.700 -0.031 0.000 0.744 49 E HN 0.500 nan 8.360 nan 0.000 0.456 50 H N -0.508 118.568 119.070 0.009 0.000 2.507 50 H HA 0.216 4.769 4.556 -0.005 0.000 0.294 50 H C -0.492 174.845 175.328 0.014 0.000 1.064 50 H CA -0.664 55.392 56.048 0.012 0.000 1.138 50 H CB 0.079 29.848 29.762 0.011 0.000 1.515 50 H HN 0.131 nan 8.280 nan 0.000 0.547 51 N N 2.912 121.682 118.700 0.116 0.000 2.456 51 N HA 0.145 4.883 4.740 -0.005 0.000 0.288 51 N C -2.521 173.015 175.510 0.043 0.000 1.059 51 N CA -1.723 51.365 53.050 0.065 0.000 0.946 51 N CB 1.293 39.809 38.487 0.049 0.000 1.150 51 N HN 0.153 nan 8.380 nan 0.000 0.479 52 P HA 0.026 nan 4.420 nan 0.000 0.269 52 P C -0.956 176.357 177.300 0.023 0.000 1.209 52 P CA -0.076 63.038 63.100 0.023 0.000 0.776 52 P CB 0.981 32.693 31.700 0.020 0.000 0.876 53 L N 4.248 125.488 121.223 0.029 0.000 2.264 53 L HA 0.204 4.541 4.340 -0.005 0.000 0.287 53 L C 1.088 178.005 176.870 0.079 0.000 1.039 53 L CA 0.162 55.023 54.840 0.036 0.000 0.829 53 L CB 0.387 42.450 42.059 0.008 0.000 1.211 53 L HN 0.382 nan 8.230 nan 0.000 0.427 54 N N 2.332 121.040 118.700 0.013 0.000 2.273 54 N HA 0.080 4.817 4.740 -0.005 0.000 0.192 54 N C 0.301 175.691 175.510 -0.201 0.000 1.132 54 N CA 0.066 53.068 53.050 -0.081 0.000 0.887 54 N CB 1.058 39.498 38.487 -0.078 0.000 1.048 54 N HN 0.393 nan 8.380 nan 0.000 0.490 55 R N 0.572 121.018 120.500 -0.089 0.000 2.584 55 R HA 0.511 4.848 4.340 -0.005 0.000 0.276 55 R C -2.015 174.265 176.300 -0.034 0.000 1.046 55 R CA -0.210 55.828 56.100 -0.104 0.000 0.906 55 R CB 1.003 31.252 30.300 -0.085 0.000 1.215 55 R HN -0.138 nan 8.270 nan 0.000 0.449 56 I N 3.509 124.058 120.570 -0.035 0.000 2.500 56 I HA 0.303 4.471 4.170 -0.005 0.000 0.286 56 I C -0.510 175.633 176.117 0.042 0.000 1.063 56 I CA -0.711 60.565 61.300 -0.041 0.000 1.062 56 I CB 2.264 40.124 38.000 -0.234 0.000 1.223 56 I HN 0.575 nan 8.210 nan 0.000 0.435 57 E N 5.601 125.836 120.200 0.058 0.000 2.200 57 E HA 0.448 4.795 4.350 -0.005 0.000 0.283 57 E C -0.695 175.973 176.600 0.115 0.000 1.015 57 E CA -0.519 55.929 56.400 0.079 0.000 0.819 57 E CB 2.403 32.131 29.700 0.047 0.000 1.081 57 E HN 0.432 nan 8.360 nan 0.000 0.397 58 V N 0.403 120.398 119.914 0.137 0.000 2.769 58 V HA 0.560 4.677 4.120 -0.005 0.000 0.312 58 V C -0.612 175.536 176.094 0.089 0.000 1.061 58 V CA -1.011 61.377 62.300 0.146 0.000 0.931 58 V CB 1.841 33.787 31.823 0.205 0.000 1.010 58 V HN 0.558 nan 8.190 nan 0.000 0.433 59 K N 2.838 123.263 120.400 0.041 0.000 2.206 59 K HA 0.457 4.774 4.320 -0.005 0.000 0.264 59 K C -0.369 176.098 176.600 -0.222 0.000 0.967 59 K CA -0.549 55.687 56.287 -0.085 0.000 0.844 59 K CB 1.795 34.213 32.500 -0.137 0.000 1.099 59 K HN 0.978 nan 8.250 nan 0.000 0.441 60 Q N 3.161 122.838 119.800 -0.205 0.000 2.299 60 Q HA 0.138 4.475 4.340 -0.005 0.000 0.246 60 Q C -1.172 174.501 176.000 -0.545 0.000 0.935 60 Q CA -0.402 55.242 55.803 -0.265 0.000 0.887 60 Q CB 0.753 29.485 28.738 -0.011 0.000 1.223 60 Q HN 0.628 nan 8.270 nan 0.000 0.439 61 H N 3.772 122.666 119.070 -0.295 0.000 2.759 61 H HA 0.416 4.969 4.556 -0.005 0.000 0.354 61 H C -0.925 174.251 175.328 -0.255 0.000 1.074 61 H CA -0.457 55.455 56.048 -0.227 0.000 1.226 61 H CB 1.121 30.749 29.762 -0.223 0.000 1.648 61 H HN 0.615 nan 8.280 nan 0.000 0.529 62 L N 0.821 122.021 121.223 -0.038 0.000 2.322 62 L HA 0.480 4.817 4.340 -0.005 0.000 0.269 62 L C 1.238 178.078 176.870 -0.049 0.000 1.012 62 L CA -0.040 54.760 54.840 -0.068 0.000 0.815 62 L CB 1.742 43.771 42.059 -0.049 0.000 1.295 62 L HN 0.925 nan 8.230 nan 0.000 0.438 63 G N 1.320 110.084 108.800 -0.059 0.000 2.672 63 G HA2 -0.394 3.563 3.960 -0.005 0.000 0.324 63 G HA3 -0.394 3.563 3.960 -0.005 0.000 0.324 63 G C 0.868 175.743 174.900 -0.042 0.000 1.286 63 G CA 0.721 45.793 45.100 -0.047 0.000 1.004 63 G HN 0.765 nan 8.290 nan 0.000 0.548 64 N N 0.844 119.529 118.700 -0.024 0.000 2.166 64 N HA -0.120 4.617 4.740 -0.005 0.000 0.186 64 N C 1.828 177.316 175.510 -0.038 0.000 1.019 64 N CA 1.572 54.612 53.050 -0.017 0.000 0.856 64 N CB -0.313 38.171 38.487 -0.006 0.000 0.993 64 N HN 0.580 nan 8.380 nan 0.000 0.426 65 D N 1.126 121.498 120.400 -0.047 0.000 2.097 65 D HA -0.073 4.564 4.640 -0.005 0.000 0.195 65 D C 1.822 178.030 176.300 -0.153 0.000 0.989 65 D CA 1.255 55.204 54.000 -0.085 0.000 0.827 65 D CB -0.138 40.640 40.800 -0.036 0.000 0.966 65 D HN 0.192 nan 8.370 nan 0.000 0.456 66 A N 0.637 123.384 122.820 -0.121 0.000 1.865 66 A HA -0.250 4.067 4.320 -0.005 0.000 0.217 66 A C 2.225 179.735 177.584 -0.124 0.000 1.191 66 A CA 1.945 53.890 52.037 -0.154 0.000 0.623 66 A CB -0.892 18.025 19.000 -0.139 0.000 0.826 66 A HN 0.342 nan 8.150 nan 0.000 0.444 67 Q N -0.349 119.412 119.800 -0.065 0.000 2.118 67 Q HA -0.219 4.118 4.340 -0.005 0.000 0.211 67 Q C 2.523 178.524 176.000 0.002 0.000 0.998 67 Q CA 2.247 58.051 55.803 0.002 0.000 0.872 67 Q CB -0.281 28.479 28.738 0.037 0.000 0.925 67 Q HN 0.686 nan 8.270 nan 0.000 0.414 68 S N 0.606 116.283 115.700 -0.039 0.000 2.348 68 S HA -0.133 4.334 4.470 -0.005 0.000 0.221 68 S C 2.059 176.625 174.600 -0.057 0.000 1.033 68 S CA 1.076 59.252 58.200 -0.040 0.000 1.010 68 S CB -0.308 62.857 63.200 -0.059 0.000 0.891 68 S HN 0.288 nan 8.310 nan 0.000 0.442 69 L N 1.344 122.487 121.223 -0.132 0.000 2.012 69 L HA -0.169 4.168 4.340 -0.005 0.000 0.210 69 L C 2.823 179.627 176.870 -0.111 0.000 1.073 69 L CA 1.329 56.078 54.840 -0.151 0.000 0.748 69 L CB -0.858 41.035 42.059 -0.277 0.000 0.891 69 L HN 0.308 nan 8.230 nan 0.000 0.431 70 A N 0.151 122.886 122.820 -0.142 0.000 1.883 70 A HA -0.200 4.117 4.320 -0.005 0.000 0.217 70 A C 2.129 179.636 177.584 -0.129 0.000 1.186 70 A CA 1.821 53.716 52.037 -0.237 0.000 0.624 70 A CB -0.682 18.241 19.000 -0.128 0.000 0.822 70 A HN 0.286 nan 8.150 nan 0.000 0.444 71 L N -0.729 120.598 121.223 0.172 0.000 2.156 71 L HA -0.018 4.319 4.340 -0.005 0.000 0.208 71 L C 2.527 179.540 176.870 0.238 0.000 1.095 71 L CA 1.627 56.687 54.840 0.368 0.000 0.770 71 L CB -0.984 41.198 42.059 0.204 0.000 0.914 71 L HN 0.324 nan 8.230 nan 0.000 0.439 72 R N -1.737 118.831 120.500 0.113 0.000 2.073 72 R HA -0.144 4.193 4.340 -0.005 0.000 0.229 72 R C 2.289 178.662 176.300 0.122 0.000 1.120 72 R CA 0.924 57.073 56.100 0.082 0.000 0.967 72 R CB -0.470 29.842 30.300 0.021 0.000 0.862 72 R HN 0.312 nan 8.270 nan 0.000 0.436 73 H N 0.303 119.357 119.070 -0.025 0.000 2.289 73 H HA -0.157 4.396 4.556 -0.005 0.000 0.296 73 H C 1.403 176.774 175.328 0.071 0.000 1.091 73 H CA 2.010 58.036 56.048 -0.037 0.000 1.274 73 H CB -0.331 29.286 29.762 -0.243 0.000 1.364 73 H HN 0.076 nan 8.280 nan 0.000 0.490 74 F N 0.224 120.211 119.950 0.062 0.000 2.287 74 F HA -0.119 4.405 4.527 -0.004 0.000 0.301 74 F C 2.102 177.900 175.800 -0.003 0.000 1.069 74 F CA 1.356 59.359 58.000 0.006 0.000 1.372 74 F CB -0.194 38.868 39.000 0.103 0.000 1.056 74 F HN 0.183 nan 8.300 nan 0.000 0.523 75 R N -1.646 118.980 120.500 0.210 0.000 2.397 75 R HA 0.046 4.383 4.340 -0.005 0.000 0.241 75 R C 0.080 176.490 176.300 0.183 0.000 0.914 75 R CA -0.142 56.048 56.100 0.152 0.000 1.071 75 R CB -0.165 30.207 30.300 0.120 0.000 1.116 75 R HN 0.038 nan 8.270 nan 0.000 0.524 76 H N 1.115 120.200 119.070 0.025 0.000 3.205 76 H HA 0.086 4.639 4.556 -0.005 0.000 0.262 76 H C 0.376 175.724 175.328 0.033 0.000 1.333 76 H CA -0.475 55.594 56.048 0.035 0.000 1.499 76 H CB 0.382 30.141 29.762 -0.005 0.000 1.609 76 H HN -0.005 nan 8.280 nan 0.000 0.498 77 L N 4.606 125.969 121.223 0.233 0.000 2.672 77 L HA 0.310 4.648 4.340 -0.005 0.000 0.236 77 L C -0.415 176.385 176.870 -0.118 0.000 1.092 77 L CA 0.352 55.219 54.840 0.046 0.000 0.887 77 L CB 0.092 42.258 42.059 0.178 0.000 1.168 77 L HN 0.319 nan 8.230 nan 0.000 0.502 78 F N -1.324 118.711 119.950 0.141 0.000 2.598 78 F HA 0.427 4.951 4.527 -0.005 0.000 0.327 78 F C 0.640 176.538 175.800 0.164 0.000 1.057 78 F CA -0.994 57.067 58.000 0.102 0.000 0.957 78 F CB 1.161 40.217 39.000 0.093 0.000 1.278 78 F HN -0.357 nan 8.300 nan 0.000 0.484 79 I N 2.207 122.964 120.570 0.311 0.000 2.668 79 I HA -0.026 4.141 4.170 -0.005 0.000 0.309 79 I C -0.106 176.164 176.117 0.255 0.000 1.195 79 I CA 0.377 61.833 61.300 0.260 0.000 1.919 79 I CB -0.618 37.491 38.000 0.182 0.000 1.551 79 I HN 0.470 nan 8.210 nan 0.000 0.908 80 Q N 4.540 124.518 119.800 0.298 0.000 3.004 80 Q HA 0.015 4.352 4.340 -0.005 0.000 0.256 80 Q C 0.491 176.550 176.000 0.100 0.000 1.387 80 Q CA -0.296 55.592 55.803 0.142 0.000 0.962 80 Q CB 0.001 28.770 28.738 0.052 0.000 1.676 80 Q HN 0.505 nan 8.270 nan 0.000 0.568 81 Q N -0.026 119.839 119.800 0.108 0.000 2.804 81 Q HA -0.295 4.042 4.340 -0.005 0.000 0.277 81 Q C 0.022 176.056 176.000 0.058 0.000 1.068 81 Q CA 0.714 56.569 55.803 0.086 0.000 1.155 81 Q CB -0.217 28.561 28.738 0.067 0.000 1.305 81 Q HN 0.525 nan 8.270 nan 0.000 0.406 82 Q N 0.545 120.384 119.800 0.064 0.000 2.297 82 Q HA -0.101 4.236 4.340 -0.005 0.000 0.208 82 Q C 0.133 176.158 176.000 0.042 0.000 0.981 82 Q CA 1.147 56.973 55.803 0.038 0.000 0.876 82 Q CB 0.192 28.963 28.738 0.054 0.000 0.921 82 Q HN 0.636 nan 8.270 nan 0.000 0.446 83 S N -1.421 114.311 115.700 0.054 0.000 2.602 83 S HA 0.121 4.588 4.470 -0.005 0.000 0.301 83 S C -0.886 173.744 174.600 0.050 0.000 1.091 83 S CA -0.621 57.606 58.200 0.045 0.000 0.895 83 S CB 1.219 64.444 63.200 0.042 0.000 1.090 83 S HN 0.073 nan 8.310 nan 0.000 0.449 84 E N 2.156 122.380 120.200 0.041 0.000 2.502 84 E HA 0.185 4.532 4.350 -0.005 0.000 0.194 84 E C 1.277 177.896 176.600 0.032 0.000 1.062 84 E CA 0.437 56.861 56.400 0.040 0.000 0.867 84 E CB 0.132 29.852 29.700 0.033 0.000 0.888 84 E HN 0.544 nan 8.360 nan 0.000 0.510 85 N N 0.099 118.816 118.700 0.030 0.000 2.220 85 N HA -0.013 4.724 4.740 -0.005 0.000 0.195 85 N C 0.227 175.752 175.510 0.026 0.000 1.123 85 N CA -0.111 52.952 53.050 0.023 0.000 0.874 85 N CB 0.434 38.932 38.487 0.019 0.000 0.995 85 N HN 0.022 nan 8.380 nan 0.000 0.498 86 R N 0.944 121.466 120.500 0.037 0.000 2.582 86 R HA 0.122 4.459 4.340 -0.005 0.000 0.271 86 R C -0.188 176.136 176.300 0.040 0.000 1.078 86 R CA -0.111 56.015 56.100 0.044 0.000 1.127 86 R CB 0.909 31.247 30.300 0.062 0.000 1.038 86 R HN -0.119 nan 8.270 nan 0.000 0.500 87 S N 0.321 116.044 115.700 0.038 0.000 2.576 87 S HA 0.039 4.507 4.470 -0.005 0.000 0.276 87 S C 0.737 175.359 174.600 0.036 0.000 1.339 87 S CA -0.230 57.986 58.200 0.027 0.000 1.039 87 S CB 0.814 64.028 63.200 0.024 0.000 0.902 87 S HN 0.697 nan 8.310 nan 0.000 0.516 88 S N 3.501 119.214 115.700 0.023 0.000 2.523 88 S HA 0.241 4.708 4.470 -0.005 0.000 0.217 88 S C 1.298 175.906 174.600 0.013 0.000 0.996 88 S CA -0.409 57.808 58.200 0.028 0.000 0.921 88 S CB 0.099 63.319 63.200 0.033 0.000 0.829 88 S HN 0.743 nan 8.310 nan 0.000 0.495 89 K N 1.578 121.981 120.400 0.004 0.000 2.214 89 K HA 0.408 4.725 4.320 -0.005 0.000 0.201 89 K C 0.730 177.346 176.600 0.026 0.000 1.049 89 K CA 0.462 56.751 56.287 0.003 0.000 0.978 89 K CB 0.104 32.599 32.500 -0.008 0.000 0.842 89 K HN 0.352 nan 8.250 nan 0.000 0.474 90 A N 1.399 124.240 122.820 0.035 0.000 2.440 90 A HA 0.492 4.809 4.320 -0.005 0.000 0.251 90 A C -0.276 177.340 177.584 0.053 0.000 1.089 90 A CA -0.068 51.998 52.037 0.049 0.000 0.779 90 A CB 0.470 19.501 19.000 0.052 0.000 1.022 90 A HN 0.402 nan 8.150 nan 0.000 0.492 91 A N 2.243 125.101 122.820 0.062 0.000 2.327 91 A HA 0.544 4.861 4.320 -0.005 0.000 0.283 91 A C 0.012 177.654 177.584 0.095 0.000 1.127 91 A CA -0.387 51.692 52.037 0.069 0.000 0.810 91 A CB 0.385 19.430 19.000 0.074 0.000 1.066 91 A HN 0.983 nan 8.150 nan 0.000 0.492 92 V N 3.853 123.834 119.914 0.112 0.000 2.455 92 V HA 0.285 4.402 4.120 -0.005 0.000 0.273 92 V C 0.556 176.785 176.094 0.225 0.000 1.045 92 V CA 0.266 62.668 62.300 0.170 0.000 0.976 92 V CB 0.417 32.378 31.823 0.231 0.000 0.993 92 V HN 0.952 nan 8.190 nan 0.000 0.475 93 R N 4.066 124.658 120.500 0.153 0.000 2.803 93 R HA 0.765 5.102 4.340 -0.005 0.000 0.276 93 R C -1.411 174.843 176.300 -0.077 0.000 0.978 93 R CA -0.977 55.186 56.100 0.104 0.000 0.939 93 R CB 2.153 32.518 30.300 0.108 0.000 1.179 93 R HN 0.492 nan 8.270 nan 0.000 0.472 94 L N 3.365 124.458 121.223 -0.217 0.000 2.490 94 L HA 0.359 4.696 4.340 -0.005 0.000 0.261 94 L C -2.625 174.131 176.870 -0.190 0.000 1.232 94 L CA -1.523 53.115 54.840 -0.336 0.000 0.892 94 L CB 1.589 43.155 42.059 -0.820 0.000 1.085 94 L HN 0.444 nan 8.230 nan 0.000 0.491 95 P HA 0.634 nan 4.420 nan 0.000 0.274 95 P C -0.061 177.174 177.300 -0.108 0.000 1.246 95 P CA 0.193 63.265 63.100 -0.047 0.000 0.795 95 P CB 1.789 33.443 31.700 -0.077 0.000 1.006 96 G N -1.305 107.406 108.800 -0.148 0.000 2.362 96 G HA2 0.310 4.267 3.960 -0.005 0.000 0.288 96 G HA3 0.310 4.267 3.960 -0.005 0.000 0.288 96 G C -2.116 172.803 174.900 0.030 0.000 1.305 96 G CA -0.231 44.699 45.100 -0.283 0.000 0.910 96 G HN 0.612 nan 8.290 nan 0.000 0.518 97 V N -0.749 119.178 119.914 0.020 0.000 3.012 97 V HA 0.779 4.896 4.120 -0.005 0.000 0.307 97 V C -1.494 174.593 176.094 -0.011 0.000 1.166 97 V CA -0.845 61.517 62.300 0.103 0.000 0.974 97 V CB 1.872 33.830 31.823 0.225 0.000 1.040 97 V HN 0.912 nan 8.190 nan 0.000 0.428 98 L N 5.542 126.752 121.223 -0.021 0.000 2.319 98 L HA 0.576 4.914 4.340 -0.005 0.000 0.281 98 L C -0.531 176.167 176.870 -0.287 0.000 1.005 98 L CA 0.049 54.781 54.840 -0.180 0.000 0.828 98 L CB 1.290 43.286 42.059 -0.104 0.000 1.227 98 L HN 0.679 nan 8.230 nan 0.000 0.415 99 C N 3.873 122.964 119.300 -0.349 0.000 2.239 99 C HA 0.537 4.994 4.460 -0.005 0.000 0.325 99 C C -0.323 174.465 174.990 -0.337 0.000 1.231 99 C CA -0.963 57.907 59.018 -0.246 0.000 1.652 99 C CB -0.941 26.736 27.740 -0.105 0.000 2.284 99 C HN 0.471 nan 8.230 nan 0.000 0.499 100 Y N 1.428 121.749 120.300 0.035 0.000 2.360 100 Y HA 0.414 4.961 4.550 -0.005 0.000 0.337 100 Y C 0.510 176.450 175.900 0.066 0.000 1.039 100 Y CA -0.356 57.771 58.100 0.045 0.000 1.109 100 Y CB 0.734 39.206 38.460 0.020 0.000 1.201 100 Y HN 0.594 nan 8.280 nan 0.000 0.458 101 Q N 3.327 123.277 119.800 0.249 0.000 2.296 101 Q HA 0.525 4.862 4.340 -0.005 0.000 0.262 101 Q C -0.899 175.218 176.000 0.194 0.000 0.981 101 Q CA -0.422 55.484 55.803 0.173 0.000 0.905 101 Q CB 0.675 29.488 28.738 0.125 0.000 1.186 101 Q HN 0.672 nan 8.270 nan 0.000 0.399 102 V N 0.439 120.450 119.914 0.161 0.000 3.160 102 V HA 0.722 4.839 4.120 -0.005 0.000 0.310 102 V C -1.270 174.892 176.094 0.113 0.000 1.181 102 V CA -1.053 61.342 62.300 0.158 0.000 1.047 102 V CB 2.181 34.111 31.823 0.178 0.000 1.068 102 V HN 0.925 nan 8.190 nan 0.000 0.441 103 D N -0.493 119.967 120.400 0.100 0.000 2.477 103 D HA 0.440 5.078 4.640 -0.005 0.000 0.234 103 D C 0.312 176.658 176.300 0.076 0.000 1.048 103 D CA -0.818 53.225 54.000 0.072 0.000 0.959 103 D CB 1.048 41.876 40.800 0.047 0.000 1.408 103 D HN 0.287 nan 8.370 nan 0.000 0.496 104 N N -0.069 118.666 118.700 0.058 0.000 2.322 104 N HA -0.098 4.639 4.740 -0.005 0.000 0.189 104 N C 1.227 176.768 175.510 0.052 0.000 1.012 104 N CA 0.928 54.009 53.050 0.052 0.000 0.880 104 N CB -0.235 38.271 38.487 0.032 0.000 0.967 104 N HN 0.493 nan 8.380 nan 0.000 0.439 105 L N -0.590 120.663 121.223 0.050 0.000 2.357 105 L HA 0.082 4.419 4.340 -0.005 0.000 0.211 105 L C 2.197 179.107 176.870 0.066 0.000 1.075 105 L CA 0.478 55.345 54.840 0.045 0.000 0.830 105 L CB -0.150 41.925 42.059 0.026 0.000 0.996 105 L HN 0.133 nan 8.230 nan 0.000 0.467 106 S N -0.860 114.893 115.700 0.089 0.000 2.388 106 S HA -0.206 4.261 4.470 -0.005 0.000 0.223 106 S C 1.930 176.622 174.600 0.152 0.000 1.034 106 S CA 0.611 58.897 58.200 0.143 0.000 0.963 106 S CB -0.397 62.916 63.200 0.188 0.000 0.827 106 S HN 0.419 nan 8.310 nan 0.000 0.481 107 Q N 1.350 121.236 119.800 0.143 0.000 2.217 107 Q HA -0.174 4.163 4.340 -0.005 0.000 0.209 107 Q C 2.129 178.224 176.000 0.158 0.000 0.988 107 Q CA 1.713 57.615 55.803 0.165 0.000 0.878 107 Q CB -0.533 28.309 28.738 0.173 0.000 0.909 107 Q HN 0.760 nan 8.270 nan 0.000 0.424 108 A N 0.441 123.330 122.820 0.115 0.000 1.874 108 A HA 0.055 4.372 4.320 -0.005 0.000 0.214 108 A C 2.300 179.933 177.584 0.082 0.000 1.189 108 A CA 1.243 53.333 52.037 0.088 0.000 0.615 108 A CB -0.973 18.060 19.000 0.054 0.000 0.830 108 A HN 0.530 nan 8.150 nan 0.000 0.443 109 A N 0.092 122.964 122.820 0.087 0.000 1.873 109 A HA -0.158 4.159 4.320 -0.005 0.000 0.218 109 A C 2.202 179.872 177.584 0.143 0.000 1.193 109 A CA 1.825 53.917 52.037 0.091 0.000 0.629 109 A CB -0.814 18.258 19.000 0.119 0.000 0.826 109 A HN 0.475 nan 8.150 nan 0.000 0.447 110 L N -0.815 120.514 121.223 0.177 0.000 2.005 110 L HA -0.156 4.182 4.340 -0.005 0.000 0.207 110 L C 2.536 179.522 176.870 0.194 0.000 1.072 110 L CA 1.194 56.170 54.840 0.227 0.000 0.744 110 L CB -0.749 41.376 42.059 0.110 0.000 0.895 110 L HN 0.236 nan 8.230 nan 0.000 0.433 111 V N -0.320 119.675 119.914 0.135 0.000 2.317 111 V HA -0.354 3.763 4.120 -0.005 0.000 0.251 111 V C 2.612 178.746 176.094 0.067 0.000 1.065 111 V CA 2.251 64.614 62.300 0.104 0.000 1.049 111 V CB -0.640 31.278 31.823 0.158 0.000 0.651 111 V HN 0.441 nan 8.190 nan 0.000 0.450 112 S N -1.686 114.044 115.700 0.050 0.000 2.368 112 S HA -0.225 4.242 4.470 -0.005 0.000 0.225 112 S C 1.913 176.507 174.600 -0.009 0.000 1.030 112 S CA 1.290 59.487 58.200 -0.005 0.000 0.999 112 S CB -0.467 62.693 63.200 -0.066 0.000 0.844 112 S HN 0.643 nan 8.310 nan 0.000 0.459 113 H N 1.268 120.350 119.070 0.020 0.000 2.293 113 H HA -0.013 4.540 4.556 -0.005 0.000 0.300 113 H C 2.217 177.415 175.328 -0.218 0.000 1.082 113 H CA 1.260 57.292 56.048 -0.026 0.000 1.308 113 H CB -0.462 29.365 29.762 0.108 0.000 1.375 113 H HN 0.240 nan 8.280 nan 0.000 0.495 114 I N 1.151 121.625 120.570 -0.160 0.000 2.053 114 I HA -0.316 3.851 4.170 -0.005 0.000 0.236 114 I C 2.533 178.555 176.117 -0.160 0.000 1.038 114 I CA 1.357 62.465 61.300 -0.321 0.000 1.304 114 I CB -1.233 36.661 38.000 -0.177 0.000 1.023 114 I HN 0.274 nan 8.210 nan 0.000 0.395 115 Q N -0.356 119.412 119.800 -0.053 0.000 2.096 115 Q HA -0.265 4.073 4.340 -0.005 0.000 0.208 115 Q C 2.289 178.297 176.000 0.014 0.000 0.993 115 Q CA 1.791 57.588 55.803 -0.010 0.000 0.862 115 Q CB -0.861 27.892 28.738 0.023 0.000 0.915 115 Q HN 0.642 nan 8.270 nan 0.000 0.416 116 H N -0.045 118.985 119.070 -0.065 0.000 2.293 116 H HA -0.080 4.473 4.556 -0.005 0.000 0.300 116 H C 2.246 177.539 175.328 -0.059 0.000 1.082 116 H CA 1.420 57.437 56.048 -0.052 0.000 1.308 116 H CB 0.042 29.774 29.762 -0.050 0.000 1.375 116 H HN 0.172 nan 8.280 nan 0.000 0.495 117 I N 1.153 121.655 120.570 -0.114 0.000 2.151 117 I HA -0.345 3.822 4.170 -0.005 0.000 0.243 117 I C 2.311 178.330 176.117 -0.163 0.000 1.080 117 I CA 1.328 62.514 61.300 -0.190 0.000 1.339 117 I CB -0.369 37.480 38.000 -0.252 0.000 1.039 117 I HN 0.302 nan 8.210 nan 0.000 0.409 118 N N 1.075 119.700 118.700 -0.126 0.000 2.120 118 N HA -0.171 4.567 4.740 -0.005 0.000 0.188 118 N C 1.704 177.185 175.510 -0.049 0.000 1.024 118 N CA 1.296 54.307 53.050 -0.065 0.000 0.852 118 N CB -0.282 38.177 38.487 -0.046 0.000 1.003 118 N HN 0.387 nan 8.380 nan 0.000 0.424 119 K N 0.398 120.751 120.400 -0.077 0.000 2.280 119 K HA -0.003 4.314 4.320 -0.005 0.000 0.202 119 K C 1.834 178.381 176.600 -0.088 0.000 1.047 119 K CA 0.519 56.766 56.287 -0.067 0.000 0.942 119 K CB -0.002 32.464 32.500 -0.057 0.000 0.739 119 K HN 0.195 nan 8.250 nan 0.000 0.457 120 L N 0.755 121.886 121.223 -0.154 0.000 2.249 120 L HA -0.094 4.243 4.340 -0.005 0.000 0.207 120 L C 2.062 178.950 176.870 0.031 0.000 1.090 120 L CA 0.875 55.644 54.840 -0.118 0.000 0.802 120 L CB -0.105 41.813 42.059 -0.235 0.000 0.947 120 L HN 0.095 nan 8.230 nan 0.000 0.453 121 K N -0.522 119.907 120.400 0.049 0.000 2.025 121 K HA -0.091 4.226 4.320 -0.005 0.000 0.207 121 K C 2.001 178.757 176.600 0.260 0.000 1.049 121 K CA 1.714 58.114 56.287 0.188 0.000 0.933 121 K CB -0.707 31.884 32.500 0.153 0.000 0.714 121 K HN 0.147 nan 8.250 nan 0.000 0.438 122 T N 1.712 116.349 114.554 0.138 0.000 2.597 122 T HA -0.182 4.166 4.350 -0.005 0.000 0.267 122 T C 2.057 176.843 174.700 0.144 0.000 1.053 122 T CA 2.359 64.521 62.100 0.103 0.000 1.165 122 T CB -0.636 68.259 68.868 0.045 0.000 0.863 122 T HN 0.343 nan 8.240 nan 0.000 0.427 123 T N 1.738 116.374 114.554 0.137 0.000 2.759 123 T HA -0.076 4.271 4.350 -0.005 0.000 0.269 123 T C 1.543 176.414 174.700 0.286 0.000 1.042 123 T CA 0.964 63.160 62.100 0.160 0.000 1.140 123 T CB -0.510 68.421 68.868 0.106 0.000 0.864 123 T HN 0.288 nan 8.240 nan 0.000 0.455 124 F N 2.116 122.162 119.950 0.160 0.000 2.069 124 F HA -0.077 4.447 4.527 -0.005 0.000 0.298 124 F C 2.377 178.361 175.800 0.308 0.000 1.113 124 F CA 1.527 59.659 58.000 0.219 0.000 1.214 124 F CB -0.663 38.477 39.000 0.232 0.000 0.978 124 F HN 0.196 nan 8.300 nan 0.000 0.474 125 E N -0.962 119.430 120.200 0.320 0.000 2.038 125 E HA -0.320 4.027 4.350 -0.005 0.000 0.195 125 E C 2.534 179.120 176.600 -0.024 0.000 1.000 125 E CA 1.789 58.179 56.400 -0.015 0.000 0.803 125 E CB -0.720 28.745 29.700 -0.391 0.000 0.750 125 E HN 0.544 nan 8.360 nan 0.000 0.448 126 H N 0.373 119.425 119.070 -0.029 0.000 2.387 126 H HA -0.112 4.441 4.556 -0.005 0.000 0.299 126 H C 2.186 177.525 175.328 0.019 0.000 1.099 126 H CA 1.786 57.825 56.048 -0.015 0.000 1.315 126 H CB -0.072 29.694 29.762 0.007 0.000 1.380 126 H HN 0.295 nan 8.280 nan 0.000 0.513 127 I N -0.033 120.656 120.570 0.197 0.000 2.127 127 I HA -0.282 3.885 4.170 -0.005 0.000 0.241 127 I C 2.638 178.822 176.117 0.111 0.000 1.075 127 I CA 1.166 62.571 61.300 0.176 0.000 1.334 127 I CB -0.243 37.886 38.000 0.216 0.000 1.040 127 I HN 0.070 nan 8.210 nan 0.000 0.405 128 V N 0.784 120.740 119.914 0.071 0.000 2.237 128 V HA -0.289 3.829 4.120 -0.005 0.000 0.245 128 V C 2.680 178.791 176.094 0.029 0.000 1.046 128 V CA 2.627 65.001 62.300 0.122 0.000 1.007 128 V CB -1.442 30.419 31.823 0.064 0.000 0.638 128 V HN 0.618 nan 8.190 nan 0.000 0.445 129 T N -1.886 112.644 114.554 -0.040 0.000 2.777 129 T HA -0.084 4.263 4.350 -0.005 0.000 0.266 129 T C 1.680 176.284 174.700 -0.160 0.000 1.040 129 T CA 1.787 63.832 62.100 -0.092 0.000 1.141 129 T CB -0.230 68.560 68.868 -0.130 0.000 0.868 129 T HN 0.232 nan 8.240 nan 0.000 0.444 130 V N 1.007 120.758 119.914 -0.271 0.000 2.599 130 V HA 0.102 4.219 4.120 -0.005 0.000 0.237 130 V C 2.747 178.701 176.094 -0.234 0.000 1.081 130 V CA 0.726 62.824 62.300 -0.337 0.000 1.107 130 V CB -0.391 31.014 31.823 -0.697 0.000 0.808 130 V HN 0.365 nan 8.190 nan 0.000 0.486 131 E N 1.414 121.496 120.200 -0.196 0.000 2.038 131 E HA -0.237 4.110 4.350 -0.005 0.000 0.195 131 E C 2.301 178.842 176.600 -0.098 0.000 1.000 131 E CA 1.955 58.322 56.400 -0.054 0.000 0.803 131 E CB -0.356 29.390 29.700 0.077 0.000 0.750 131 E HN 0.649 nan 8.360 nan 0.000 0.448 132 S N 0.575 116.185 115.700 -0.151 0.000 2.461 132 S HA -0.236 4.231 4.470 -0.005 0.000 0.246 132 S C 0.672 175.064 174.600 -0.346 0.000 1.007 132 S CA 1.431 59.399 58.200 -0.387 0.000 0.976 132 S CB -0.363 62.441 63.200 -0.661 0.000 0.763 132 S HN 0.352 nan 8.310 nan 0.000 0.508 133 E N -0.035 120.035 120.200 -0.217 0.000 2.513 133 E HA -0.141 4.206 4.350 -0.005 0.000 0.257 133 E C -0.856 175.637 176.600 -0.179 0.000 1.098 133 E CA 0.607 56.907 56.400 -0.168 0.000 0.752 133 E CB -1.813 27.802 29.700 -0.142 0.000 1.324 133 E HN 0.641 nan 8.360 nan 0.000 0.403 134 L N -0.028 121.082 121.223 -0.188 0.000 2.330 134 L HA 0.633 4.970 4.340 -0.005 0.000 0.271 134 L C -2.291 174.530 176.870 -0.081 0.000 1.013 134 L CA -2.131 52.617 54.840 -0.152 0.000 0.816 134 L CB 1.251 43.197 42.059 -0.188 0.000 1.287 134 L HN -0.180 nan 8.230 nan 0.000 0.435 135 P HA 0.285 nan 4.420 nan 0.000 0.298 135 P C 0.412 177.711 177.300 -0.001 0.000 1.314 135 P CA -0.551 62.533 63.100 -0.026 0.000 0.854 135 P CB 1.578 33.264 31.700 -0.023 0.000 1.019 136 T N 2.190 116.749 114.554 0.007 0.000 2.780 136 T HA -0.371 3.977 4.350 -0.005 0.000 0.255 136 T C 1.668 176.390 174.700 0.037 0.000 1.065 136 T CA 2.760 64.875 62.100 0.026 0.000 1.155 136 T CB -0.775 68.103 68.868 0.017 0.000 0.837 136 T HN 0.555 nan 8.240 nan 0.000 0.479 137 A N 0.680 123.515 122.820 0.024 0.000 1.902 137 A HA 0.184 4.501 4.320 -0.005 0.000 0.217 137 A C 2.500 180.118 177.584 0.056 0.000 1.181 137 A CA 2.049 54.103 52.037 0.027 0.000 0.623 137 A CB -0.854 18.154 19.000 0.014 0.000 0.818 137 A HN 0.627 nan 8.150 nan 0.000 0.443 138 A N -0.942 121.907 122.820 0.047 0.000 2.178 138 A HA 0.119 4.436 4.320 -0.005 0.000 0.211 138 A C 2.050 179.702 177.584 0.114 0.000 1.157 138 A CA 0.643 52.717 52.037 0.061 0.000 0.780 138 A CB -0.282 18.722 19.000 0.007 0.000 0.828 138 A HN 0.537 nan 8.150 nan 0.000 0.476 139 R N -1.498 119.079 120.500 0.129 0.000 2.073 139 R HA -0.093 4.244 4.340 -0.005 0.000 0.234 139 R C 1.826 178.278 176.300 0.252 0.000 1.134 139 R CA 1.561 57.781 56.100 0.200 0.000 0.952 139 R CB -0.539 29.860 30.300 0.165 0.000 0.850 139 R HN 0.502 nan 8.270 nan 0.000 0.433 140 F N 2.296 122.273 119.950 0.045 0.000 2.015 140 F HA -0.329 4.195 4.527 -0.004 0.000 0.297 140 F C 2.644 178.450 175.800 0.009 0.000 1.141 140 F CA 2.117 60.090 58.000 -0.046 0.000 1.192 140 F CB -0.438 38.475 39.000 -0.146 0.000 0.957 140 F HN 0.043 nan 8.300 nan 0.000 0.491 141 E N -0.722 119.525 120.200 0.078 0.000 2.085 141 E HA -0.316 4.032 4.350 -0.005 0.000 0.194 141 E C 2.285 178.876 176.600 -0.015 0.000 0.994 141 E CA 1.801 58.196 56.400 -0.008 0.000 0.801 141 E CB -0.889 28.865 29.700 0.090 0.000 0.743 141 E HN 0.608 nan 8.360 nan 0.000 0.453 142 W N 1.422 122.661 121.300 -0.101 0.000 2.315 142 W HA -0.266 4.390 4.660 -0.005 0.000 0.323 142 W C 2.254 178.667 176.519 -0.176 0.000 1.233 142 W CA 2.206 59.475 57.345 -0.127 0.000 1.267 142 W CB -0.840 28.610 29.460 -0.017 0.000 1.160 142 W HN -0.084 nan 8.180 nan 0.000 0.474 143 V N 0.195 120.078 119.914 -0.052 0.000 2.287 143 V HA -0.356 3.762 4.120 -0.005 0.000 0.248 143 V C 2.117 177.999 176.094 -0.354 0.000 1.053 143 V CA 2.324 64.462 62.300 -0.270 0.000 1.027 143 V CB -1.226 30.560 31.823 -0.061 0.000 0.646 143 V HN 0.281 nan 8.190 nan 0.000 0.447 144 H N -0.766 117.993 119.070 -0.518 0.000 2.556 144 H HA 0.091 4.644 4.556 -0.005 0.000 0.273 144 H C 1.849 176.946 175.328 -0.386 0.000 1.030 144 H CA 0.191 55.934 56.048 -0.508 0.000 1.156 144 H CB 0.179 29.478 29.762 -0.773 0.000 1.326 144 H HN 0.292 nan 8.280 nan 0.000 0.609 145 R N 0.154 120.400 120.500 -0.423 0.000 2.586 145 R HA 0.043 4.380 4.340 -0.005 0.000 0.336 145 R C 0.119 175.976 176.300 -0.738 0.000 1.060 145 R CA 0.054 55.855 56.100 -0.498 0.000 1.079 145 R CB 0.309 30.294 30.300 -0.525 0.000 1.317 145 R HN 0.280 nan 8.270 nan 0.000 0.568 146 H N -1.416 117.495 119.070 -0.264 0.000 2.129 146 H HA 0.133 4.687 4.556 -0.004 0.000 0.165 146 H C 0.074 175.271 175.328 -0.219 0.000 0.928 146 H CA 0.106 56.002 56.048 -0.253 0.000 0.904 146 H CB 0.504 30.037 29.762 -0.383 0.000 0.940 146 H HN 0.016 nan 8.280 nan 0.000 0.394 147 L N 4.571 125.667 121.223 -0.211 0.000 3.047 147 L HA 0.280 4.617 4.340 -0.005 0.000 0.242 147 L C -2.341 174.324 176.870 -0.341 0.000 1.315 147 L CA -1.387 53.294 54.840 -0.265 0.000 1.042 147 L CB 0.434 42.189 42.059 -0.506 0.000 1.420 147 L HN -0.117 nan 8.230 nan 0.000 0.517 148 P HA -0.058 nan 4.420 nan 0.000 0.261 148 P C 0.995 178.307 177.300 0.020 0.000 1.173 148 P CA 1.414 64.421 63.100 -0.154 0.000 0.760 148 P CB 1.055 32.724 31.700 -0.051 0.000 0.783 149 G N 1.423 110.211 108.800 -0.021 0.000 2.199 149 G HA2 -0.282 3.676 3.960 -0.005 0.000 0.254 149 G HA3 -0.282 3.676 3.960 -0.005 0.000 0.254 149 G C 0.008 174.888 174.900 -0.034 0.000 0.982 149 G CA 0.088 45.269 45.100 0.135 0.000 0.632 149 G HN 0.634 nan 8.290 nan 0.000 0.529 150 L N 1.059 121.986 121.223 -0.493 0.000 2.492 150 L HA 0.504 4.841 4.340 -0.005 0.000 0.280 150 L C 0.745 177.407 176.870 -0.346 0.000 1.240 150 L CA 0.580 54.894 54.840 -0.877 0.000 0.831 150 L CB 0.343 41.790 42.059 -1.020 0.000 1.100 150 L HN 0.224 nan 8.230 nan 0.000 0.505 151 I N 4.106 124.469 120.570 -0.345 0.000 2.697 151 I HA 0.079 4.246 4.170 -0.005 0.000 0.279 151 I C 1.103 177.117 176.117 -0.171 0.000 1.171 151 I CA -0.224 60.987 61.300 -0.149 0.000 1.135 151 I CB 0.378 38.271 38.000 -0.178 0.000 1.445 151 I HN 0.800 nan 8.210 nan 0.000 0.541 152 T N 2.776 117.245 114.554 -0.141 0.000 2.616 152 T HA -0.296 4.051 4.350 -0.005 0.000 0.261 152 T C 1.844 176.315 174.700 -0.382 0.000 1.105 152 T CA 1.876 63.796 62.100 -0.299 0.000 1.159 152 T CB -0.240 68.489 68.868 -0.233 0.000 0.856 152 T HN 0.461 nan 8.240 nan 0.000 0.449 153 L N 0.761 121.901 121.223 -0.138 0.000 2.083 153 L HA -0.127 4.210 4.340 -0.005 0.000 0.209 153 L C 2.617 179.500 176.870 0.022 0.000 1.083 153 L CA 1.195 56.047 54.840 0.021 0.000 0.752 153 L CB -0.676 41.435 42.059 0.088 0.000 0.899 153 L HN 0.247 nan 8.230 nan 0.000 0.433 154 N N 0.278 118.948 118.700 -0.050 0.000 2.223 154 N HA -0.146 4.591 4.740 -0.005 0.000 0.185 154 N C 1.780 177.284 175.510 -0.010 0.000 1.016 154 N CA 1.457 54.474 53.050 -0.055 0.000 0.863 154 N CB -0.190 38.206 38.487 -0.151 0.000 0.983 154 N HN 0.322 nan 8.380 nan 0.000 0.429 155 A N -0.483 122.315 122.820 -0.036 0.000 1.970 155 A HA -0.051 4.266 4.320 -0.005 0.000 0.216 155 A C 1.593 179.298 177.584 0.202 0.000 1.170 155 A CA 0.725 52.794 52.037 0.055 0.000 0.645 155 A CB -0.482 18.553 19.000 0.057 0.000 0.816 155 A HN 0.201 nan 8.150 nan 0.000 0.447 156 Y N 0.747 121.147 120.300 0.167 0.000 2.286 156 Y HA 0.013 4.560 4.550 -0.005 0.000 0.293 156 Y C 1.323 177.283 175.900 0.100 0.000 1.124 156 Y CA 0.439 58.628 58.100 0.148 0.000 1.178 156 Y CB -0.459 38.068 38.460 0.112 0.000 1.010 156 Y HN 0.406 nan 8.280 nan 0.000 0.536 157 R N 1.810 122.458 120.500 0.247 0.000 2.446 157 R HA 0.144 4.481 4.340 -0.005 0.000 0.314 157 R C 0.461 176.841 176.300 0.134 0.000 1.003 157 R CA 0.339 56.540 56.100 0.168 0.000 1.018 157 R CB -0.285 30.098 30.300 0.138 0.000 0.945 157 R HN 0.139 nan 8.270 nan 0.000 0.419 158 T N 1.135 115.759 114.554 0.115 0.000 2.754 158 T HA 0.334 4.681 4.350 -0.005 0.000 0.286 158 T C 0.227 174.977 174.700 0.083 0.000 0.997 158 T CA -0.775 61.371 62.100 0.078 0.000 0.982 158 T CB 0.676 69.579 68.868 0.059 0.000 1.027 158 T HN 0.384 nan 8.240 nan 0.000 0.529 159 L N 0.670 121.908 121.223 0.026 0.000 2.331 159 L HA 0.550 4.887 4.340 -0.005 0.000 0.275 159 L C 0.549 177.426 176.870 0.012 0.000 1.022 159 L CA -0.442 54.412 54.840 0.024 0.000 0.812 159 L CB 2.027 44.000 42.059 -0.144 0.000 1.257 159 L HN 0.800 nan 8.230 nan 0.000 0.435 160 T N 1.611 116.189 114.554 0.040 0.000 2.792 160 T HA 0.511 4.858 4.350 -0.005 0.000 0.280 160 T C -0.985 173.703 174.700 -0.019 0.000 0.990 160 T CA -0.376 61.719 62.100 -0.007 0.000 0.960 160 T CB 1.731 70.562 68.868 -0.061 0.000 0.939 160 T HN 0.338 nan 8.240 nan 0.000 0.439 161 V N 6.124 126.013 119.914 -0.042 0.000 2.435 161 V HA 0.624 4.741 4.120 -0.005 0.000 0.290 161 V C -0.967 175.075 176.094 -0.087 0.000 1.030 161 V CA -0.796 61.462 62.300 -0.070 0.000 0.881 161 V CB 0.925 32.680 31.823 -0.115 0.000 0.983 161 V HN 0.748 nan 8.190 nan 0.000 0.445 162 L N 6.814 127.995 121.223 -0.071 0.000 2.322 162 L HA 0.599 4.937 4.340 -0.005 0.000 0.281 162 L C -0.670 176.201 176.870 0.001 0.000 1.014 162 L CA -0.759 54.101 54.840 0.034 0.000 0.815 162 L CB 1.569 43.657 42.059 0.047 0.000 1.247 162 L HN 0.609 nan 8.230 nan 0.000 0.421 163 H N 3.926 123.140 119.070 0.239 0.000 2.597 163 H HA 0.120 4.673 4.556 -0.005 0.000 0.303 163 H C -0.595 174.885 175.328 0.253 0.000 1.057 163 H CA -0.381 55.789 56.048 0.204 0.000 1.261 163 H CB 1.125 30.983 29.762 0.161 0.000 1.397 163 H HN 0.587 nan 8.280 nan 0.000 0.461 164 D N 2.220 122.778 120.400 0.263 0.000 2.697 164 D HA -0.132 4.505 4.640 -0.005 0.000 0.238 164 D C -2.230 174.114 176.300 0.073 0.000 1.152 164 D CA 0.175 54.279 54.000 0.173 0.000 0.666 164 D CB -0.730 40.182 40.800 0.187 0.000 1.037 164 D HN 0.465 nan 8.370 nan 0.000 0.423 165 P HA 0.248 nan 4.420 nan 0.000 0.281 165 P C 0.783 177.969 177.300 -0.191 0.000 1.286 165 P CA -0.216 62.615 63.100 -0.449 0.000 0.772 165 P CB 1.542 33.001 31.700 -0.401 0.000 0.862 166 A N 4.199 126.950 122.820 -0.115 0.000 1.933 166 A HA -0.013 4.304 4.320 -0.005 0.000 0.218 166 A C 1.005 178.610 177.584 0.035 0.000 1.175 166 A CA 1.507 53.574 52.037 0.050 0.000 0.628 166 A CB -0.557 18.576 19.000 0.222 0.000 0.814 166 A HN 0.563 nan 8.150 nan 0.000 0.444 167 T N -0.405 114.164 114.554 0.025 0.000 2.923 167 T HA 0.560 4.907 4.350 -0.005 0.000 0.311 167 T C -1.464 173.209 174.700 -0.045 0.000 1.183 167 T CA -0.452 61.647 62.100 -0.001 0.000 1.020 167 T CB 1.471 70.335 68.868 -0.007 0.000 1.165 167 T HN 0.022 nan 8.240 nan 0.000 0.482 168 L N 3.254 124.431 121.223 -0.077 0.000 2.381 168 L HA 0.623 4.960 4.340 -0.005 0.000 0.274 168 L C -0.422 176.281 176.870 -0.277 0.000 0.988 168 L CA -0.702 54.023 54.840 -0.191 0.000 0.824 168 L CB 1.782 43.760 42.059 -0.134 0.000 1.263 168 L HN 0.514 nan 8.230 nan 0.000 0.410 169 R N 3.231 123.468 120.500 -0.438 0.000 2.686 169 R HA 0.662 4.999 4.340 -0.005 0.000 0.286 169 R C -1.312 174.610 176.300 -0.630 0.000 0.969 169 R CA -0.597 55.285 56.100 -0.364 0.000 0.898 169 R CB 2.471 32.671 30.300 -0.167 0.000 1.183 169 R HN 0.253 nan 8.270 nan 0.000 0.456 170 F N -0.491 119.395 119.950 -0.106 0.000 2.546 170 F HA 0.776 5.300 4.527 -0.005 0.000 0.320 170 F C 0.888 176.519 175.800 -0.281 0.000 1.076 170 F CA -0.531 57.348 58.000 -0.201 0.000 0.928 170 F CB 2.640 41.462 39.000 -0.298 0.000 1.189 170 F HN 0.634 nan 8.300 nan 0.000 0.465 171 G N 0.427 109.135 108.800 -0.154 0.000 2.619 171 G HA2 0.463 4.420 3.960 -0.005 0.000 0.305 171 G HA3 0.463 4.420 3.960 -0.005 0.000 0.305 171 G C -2.495 172.200 174.900 -0.342 0.000 1.330 171 G CA -0.886 44.066 45.100 -0.247 0.000 0.789 171 G HN 0.507 nan 8.290 nan 0.000 0.487 172 W N -0.026 121.258 121.300 -0.026 0.000 2.570 172 W HA 0.738 5.395 4.660 -0.004 0.000 0.337 172 W C 0.265 176.743 176.519 -0.068 0.000 1.067 172 W CA -0.366 56.920 57.345 -0.098 0.000 1.229 172 W CB 2.387 31.713 29.460 -0.224 0.000 1.355 172 W HN 0.749 nan 8.180 nan 0.000 0.555 173 A N 2.378 125.304 122.820 0.178 0.000 2.423 173 A HA 0.699 5.016 4.320 -0.005 0.000 0.304 173 A C -0.989 176.630 177.584 0.059 0.000 1.104 173 A CA -0.929 51.168 52.037 0.100 0.000 0.757 173 A CB 1.330 20.372 19.000 0.069 0.000 1.313 173 A HN 0.663 nan 8.150 nan 0.000 0.423 174 N N 1.423 120.155 118.700 0.053 0.000 2.609 174 N HA 0.266 5.003 4.740 -0.005 0.000 0.268 174 N C -1.101 174.378 175.510 -0.052 0.000 1.106 174 N CA -0.253 52.800 53.050 0.005 0.000 0.823 174 N CB 1.634 40.165 38.487 0.073 0.000 1.263 174 N HN 0.629 nan 8.380 nan 0.000 0.533 175 K N 0.573 120.915 120.400 -0.096 0.000 2.393 175 K HA 0.538 4.855 4.320 -0.005 0.000 0.241 175 K C -0.765 175.685 176.600 -0.250 0.000 1.055 175 K CA -0.569 55.656 56.287 -0.103 0.000 0.951 175 K CB 1.331 33.821 32.500 -0.018 0.000 1.285 175 K HN 0.385 nan 8.250 nan 0.000 0.500 176 H N -0.367 118.702 119.070 -0.002 0.000 2.851 176 H HA 0.319 4.872 4.556 -0.005 0.000 0.372 176 H C -1.100 174.215 175.328 -0.021 0.000 1.158 176 H CA -0.847 55.191 56.048 -0.017 0.000 1.159 176 H CB 1.819 31.559 29.762 -0.036 0.000 1.757 176 H HN 0.483 nan 8.280 nan 0.000 0.546 177 I N 3.059 123.697 120.570 0.112 0.000 2.312 177 I HA 0.410 4.577 4.170 -0.005 0.000 0.291 177 I C -1.177 174.966 176.117 0.044 0.000 1.031 177 I CA 0.012 61.345 61.300 0.054 0.000 1.293 177 I CB 0.019 38.036 38.000 0.029 0.000 1.403 177 I HN 0.433 nan 8.210 nan 0.000 0.484 178 I N 7.388 127.972 120.570 0.025 0.000 2.410 178 I HA 0.390 4.557 4.170 -0.005 0.000 0.286 178 I C -0.588 175.529 176.117 0.000 0.000 1.009 178 I CA -0.665 60.635 61.300 -0.000 0.000 1.111 178 I CB 1.659 39.647 38.000 -0.019 0.000 1.262 178 I HN 0.614 nan 8.210 nan 0.000 0.443 179 K N 5.604 126.007 120.400 0.005 0.000 2.535 179 K HA 0.412 4.729 4.320 -0.005 0.000 0.253 179 K C -0.961 175.641 176.600 0.003 0.000 0.953 179 K CA -0.639 55.649 56.287 0.002 0.000 0.863 179 K CB 0.985 33.489 32.500 0.006 0.000 1.111 179 K HN 0.425 nan 8.250 nan 0.000 0.431 180 N N 3.483 122.178 118.700 -0.008 0.000 2.497 180 N HA 0.261 4.999 4.740 -0.005 0.000 0.268 180 N C -0.869 174.631 175.510 -0.017 0.000 1.171 180 N CA 0.090 53.139 53.050 -0.001 0.000 0.948 180 N CB 0.600 39.083 38.487 -0.007 0.000 1.069 180 N HN 0.397 nan 8.380 nan 0.000 0.460 181 L N 1.230 122.466 121.223 0.022 0.000 2.230 181 L HA 0.531 4.868 4.340 -0.005 0.000 0.255 181 L C -0.604 176.373 176.870 0.179 0.000 1.039 181 L CA -0.905 53.947 54.840 0.021 0.000 0.846 181 L CB 1.327 43.406 42.059 0.033 0.000 1.419 181 L HN 0.494 nan 8.230 nan 0.000 0.435 182 H N -0.381 118.683 119.070 -0.010 0.000 2.572 182 H HA 0.405 4.958 4.556 -0.005 0.000 0.359 182 H C 0.165 175.475 175.328 -0.029 0.000 1.134 182 H CA -0.783 55.255 56.048 -0.017 0.000 1.187 182 H CB 2.089 31.842 29.762 -0.015 0.000 1.597 182 H HN 0.398 nan 8.280 nan 0.000 0.524 183 R N 1.289 121.811 120.500 0.036 0.000 2.134 183 R HA -0.180 4.157 4.340 -0.005 0.000 0.248 183 R C 0.341 176.619 176.300 -0.037 0.000 1.143 183 R CA 2.301 58.382 56.100 -0.032 0.000 0.957 183 R CB 0.048 30.301 30.300 -0.077 0.000 0.867 183 R HN 0.690 nan 8.270 nan 0.000 0.441 184 D N -0.423 119.973 120.400 -0.006 0.000 2.269 184 D HA -0.107 4.530 4.640 -0.005 0.000 0.208 184 D C 1.552 177.861 176.300 0.014 0.000 0.963 184 D CA 0.854 54.850 54.000 -0.006 0.000 0.864 184 D CB 0.042 40.847 40.800 0.009 0.000 0.936 184 D HN 0.529 nan 8.370 nan 0.000 0.505 185 E N 0.897 121.123 120.200 0.043 0.000 2.028 185 E HA -0.078 4.270 4.350 -0.005 0.000 0.190 185 E C 2.489 179.098 176.600 0.015 0.000 0.984 185 E CA 0.494 56.914 56.400 0.033 0.000 0.800 185 E CB 0.015 29.737 29.700 0.037 0.000 0.758 185 E HN 0.064 nan 8.360 nan 0.000 0.448 186 V N 1.719 121.635 119.914 0.004 0.000 2.332 186 V HA -0.258 3.859 4.120 -0.005 0.000 0.248 186 V C 2.369 178.435 176.094 -0.048 0.000 1.055 186 V CA 1.356 63.646 62.300 -0.017 0.000 1.038 186 V CB -0.472 31.333 31.823 -0.030 0.000 0.651 186 V HN 0.150 nan 8.190 nan 0.000 0.450 187 L N 0.442 121.606 121.223 -0.099 0.000 1.989 187 L HA -0.139 4.198 4.340 -0.005 0.000 0.211 187 L C 2.644 179.527 176.870 0.021 0.000 1.071 187 L CA 2.385 57.123 54.840 -0.171 0.000 0.749 187 L CB -1.396 40.505 42.059 -0.264 0.000 0.890 187 L HN 0.294 nan 8.230 nan 0.000 0.431 188 A N -1.197 121.646 122.820 0.038 0.000 1.883 188 A HA -0.327 3.990 4.320 -0.005 0.000 0.217 188 A C 2.293 179.920 177.584 0.071 0.000 1.186 188 A CA 2.007 54.087 52.037 0.070 0.000 0.624 188 A CB -0.756 18.272 19.000 0.046 0.000 0.822 188 A HN 0.576 nan 8.150 nan 0.000 0.444 189 Q N -0.402 119.428 119.800 0.050 0.000 2.077 189 Q HA -0.197 4.140 4.340 -0.005 0.000 0.206 189 Q C 1.990 178.034 176.000 0.073 0.000 0.989 189 Q CA 1.920 57.755 55.803 0.052 0.000 0.853 189 Q CB -0.276 28.486 28.738 0.039 0.000 0.907 189 Q HN 0.676 nan 8.270 nan 0.000 0.418 190 L N 0.282 121.555 121.223 0.082 0.000 2.141 190 L HA -0.153 4.184 4.340 -0.005 0.000 0.209 190 L C 2.353 179.324 176.870 0.169 0.000 1.094 190 L CA 1.187 56.102 54.840 0.126 0.000 0.763 190 L CB -0.292 41.846 42.059 0.132 0.000 0.908 190 L HN 0.307 nan 8.230 nan 0.000 0.437 191 E N 0.096 120.412 120.200 0.193 0.000 2.077 191 E HA -0.227 4.121 4.350 -0.005 0.000 0.193 191 E C 2.124 178.765 176.600 0.068 0.000 0.989 191 E CA 1.049 57.523 56.400 0.123 0.000 0.800 191 E CB 0.055 29.829 29.700 0.123 0.000 0.746 191 E HN 0.424 nan 8.360 nan 0.000 0.452 192 K N 0.587 121.031 120.400 0.072 0.000 1.978 192 K HA -0.129 4.188 4.320 -0.005 0.000 0.214 192 K C 2.390 179.031 176.600 0.069 0.000 1.049 192 K CA 1.671 57.993 56.287 0.059 0.000 0.939 192 K CB -0.197 32.337 32.500 0.057 0.000 0.721 192 K HN -0.063 nan 8.250 nan 0.000 0.441 193 S N 1.493 117.247 115.700 0.089 0.000 2.392 193 S HA -0.179 4.289 4.470 -0.005 0.000 0.232 193 S C 1.938 176.606 174.600 0.115 0.000 1.041 193 S CA 1.269 59.543 58.200 0.124 0.000 1.026 193 S CB -0.331 62.960 63.200 0.152 0.000 0.845 193 S HN 0.197 nan 8.310 nan 0.000 0.465 194 L N 1.088 122.352 121.223 0.068 0.000 2.072 194 L HA -0.069 4.268 4.340 -0.005 0.000 0.205 194 L C 2.551 179.435 176.870 0.024 0.000 1.079 194 L CA 1.109 55.965 54.840 0.027 0.000 0.752 194 L CB -0.423 41.619 42.059 -0.028 0.000 0.906 194 L HN 0.280 nan 8.230 nan 0.000 0.436 195 K N 0.385 120.799 120.400 0.023 0.000 2.163 195 K HA -0.215 4.102 4.320 -0.005 0.000 0.210 195 K C 0.406 177.022 176.600 0.028 0.000 1.048 195 K CA 1.730 58.028 56.287 0.018 0.000 0.928 195 K CB -0.013 32.501 32.500 0.023 0.000 0.716 195 K HN 0.399 nan 8.250 nan 0.000 0.459 196 S N 0.478 116.207 115.700 0.049 0.000 2.312 196 S HA 0.368 4.836 4.470 -0.005 0.000 0.173 196 S C -2.809 171.845 174.600 0.090 0.000 1.488 196 S CA -1.583 56.650 58.200 0.055 0.000 1.239 196 S CB 1.560 64.787 63.200 0.046 0.000 1.215 196 S HN -0.050 nan 8.310 nan 0.000 0.438 197 P HA 0.230 nan 4.420 nan 0.000 0.264 197 P C -0.269 177.139 177.300 0.179 0.000 1.193 197 P CA -0.102 63.112 63.100 0.190 0.000 0.763 197 P CB 0.417 32.210 31.700 0.154 0.000 0.810 198 R N 2.030 122.662 120.500 0.220 0.000 2.732 198 R HA 0.500 4.837 4.340 -0.005 0.000 0.278 198 R C -0.509 175.785 176.300 -0.010 0.000 0.976 198 R CA -0.674 55.460 56.100 0.056 0.000 0.963 198 R CB 1.088 31.368 30.300 -0.034 0.000 1.150 198 R HN 0.520 nan 8.270 nan 0.000 0.478 199 S N 2.052 117.737 115.700 -0.026 0.000 2.448 199 S HA 0.202 4.669 4.470 -0.005 0.000 0.279 199 S C 0.620 175.118 174.600 -0.169 0.000 1.195 199 S CA -0.935 57.256 58.200 -0.014 0.000 1.051 199 S CB 1.205 64.418 63.200 0.022 0.000 0.948 199 S HN 0.365 nan 8.310 nan 0.000 0.493 200 V N 2.507 122.256 119.914 -0.276 0.000 5.142 200 V HA 0.854 4.972 4.120 -0.005 0.000 0.146 200 V C 0.768 176.788 176.094 -0.123 0.000 1.388 200 V CA 0.345 62.406 62.300 -0.398 0.000 1.215 200 V CB -0.184 31.025 31.823 -1.022 0.000 1.360 200 V HN 1.264 nan 8.190 nan 0.000 0.377 201 A N 0.342 123.134 122.820 -0.047 0.000 2.590 201 A HA 0.553 4.870 4.320 -0.005 0.000 0.309 201 A C -2.967 174.259 177.584 -0.596 0.000 1.039 201 A CA -0.524 51.370 52.037 -0.237 0.000 0.824 201 A CB 0.545 19.438 19.000 -0.178 0.000 1.247 201 A HN 0.494 nan 8.150 nan 0.000 0.394 202 P HA 0.305 nan 4.420 nan 0.000 0.214 202 P C -1.240 175.626 177.300 -0.725 0.000 1.826 202 P CA 0.183 62.871 63.100 -0.686 0.000 0.977 202 P CB -0.495 30.877 31.700 -0.547 0.000 1.930 203 W N 0.930 122.268 121.300 0.063 0.000 2.883 203 W HA 0.221 4.881 4.660 0.001 0.000 0.335 203 W C 0.457 177.034 176.519 0.097 0.000 1.083 203 W CA -0.379 57.036 57.345 0.117 0.000 1.233 203 W CB 1.847 31.455 29.460 0.247 0.000 1.412 203 W HN -0.051 nan 8.180 nan 0.000 0.490 204 T N -1.332 113.406 114.554 0.306 0.000 2.849 204 T HA 0.212 4.559 4.350 -0.005 0.000 0.284 204 T C 1.315 176.159 174.700 0.238 0.000 1.004 204 T CA -0.584 61.634 62.100 0.197 0.000 1.021 204 T CB 1.815 70.764 68.868 0.136 0.000 1.013 204 T HN 0.508 nan 8.240 nan 0.000 0.527 205 R N 0.581 121.184 120.500 0.171 0.000 2.153 205 R HA -0.251 4.086 4.340 -0.005 0.000 0.252 205 R C 1.748 178.161 176.300 0.188 0.000 1.158 205 R CA 2.173 58.383 56.100 0.183 0.000 0.975 205 R CB -0.429 29.939 30.300 0.112 0.000 0.871 205 R HN 0.734 nan 8.270 nan 0.000 0.450 206 E N 0.537 120.823 120.200 0.143 0.000 2.017 206 E HA -0.167 4.180 4.350 -0.005 0.000 0.193 206 E C 1.948 178.611 176.600 0.105 0.000 0.997 206 E CA 1.963 58.425 56.400 0.103 0.000 0.804 206 E CB -0.178 29.572 29.700 0.082 0.000 0.757 206 E HN 0.506 nan 8.360 nan 0.000 0.448 207 E N -0.237 120.057 120.200 0.157 0.000 2.077 207 E HA -0.180 4.167 4.350 -0.005 0.000 0.193 207 E C 1.954 178.591 176.600 0.061 0.000 0.989 207 E CA 0.611 57.086 56.400 0.125 0.000 0.800 207 E CB -0.350 29.503 29.700 0.255 0.000 0.746 207 E HN 0.412 nan 8.360 nan 0.000 0.452 208 W N 2.379 123.694 121.300 0.025 0.000 2.335 208 W HA -0.274 4.384 4.660 -0.003 0.000 0.311 208 W C 2.165 178.652 176.519 -0.054 0.000 1.213 208 W CA 1.721 59.051 57.345 -0.024 0.000 1.274 208 W CB -0.099 29.401 29.460 0.067 0.000 1.148 208 W HN 0.146 nan 8.180 nan 0.000 0.498 209 Q N 0.601 120.380 119.800 -0.034 0.000 2.135 209 Q HA -0.292 4.045 4.340 -0.005 0.000 0.204 209 Q C 2.290 178.179 176.000 -0.185 0.000 0.981 209 Q CA 1.959 57.694 55.803 -0.114 0.000 0.856 209 Q CB -0.264 28.473 28.738 -0.002 0.000 0.902 209 Q HN 0.123 nan 8.270 nan 0.000 0.425 210 R N 0.588 120.993 120.500 -0.159 0.000 2.066 210 R HA -0.074 4.263 4.340 -0.005 0.000 0.232 210 R C 2.071 178.225 176.300 -0.243 0.000 1.131 210 R CA 1.776 57.781 56.100 -0.159 0.000 0.955 210 R CB -0.011 30.223 30.300 -0.109 0.000 0.851 210 R HN 0.144 nan 8.270 nan 0.000 0.432 211 K N 0.148 120.326 120.400 -0.370 0.000 2.032 211 K HA -0.149 4.168 4.320 -0.005 0.000 0.209 211 K C 2.114 178.432 176.600 -0.470 0.000 1.048 211 K CA 1.783 57.783 56.287 -0.479 0.000 0.927 211 K CB -0.332 31.723 32.500 -0.743 0.000 0.712 211 K HN 0.206 nan 8.250 nan 0.000 0.441 212 L N 1.069 121.948 121.223 -0.574 0.000 2.083 212 L HA -0.209 4.128 4.340 -0.005 0.000 0.209 212 L C 2.355 179.111 176.870 -0.191 0.000 1.083 212 L CA 1.341 55.935 54.840 -0.410 0.000 0.752 212 L CB -0.306 41.506 42.059 -0.411 0.000 0.899 212 L HN 0.242 nan 8.230 nan 0.000 0.433 213 E N -0.237 119.857 120.200 -0.176 0.000 2.077 213 E HA -0.205 4.142 4.350 -0.005 0.000 0.193 213 E C 2.341 178.908 176.600 -0.056 0.000 0.989 213 E CA 1.007 57.349 56.400 -0.097 0.000 0.800 213 E CB 0.051 29.683 29.700 -0.114 0.000 0.746 213 E HN 0.387 nan 8.360 nan 0.000 0.452 214 R N 0.616 121.051 120.500 -0.108 0.000 2.096 214 R HA -0.145 4.192 4.340 -0.005 0.000 0.235 214 R C 2.199 178.455 176.300 -0.074 0.000 1.127 214 R CA 1.283 57.330 56.100 -0.089 0.000 0.968 214 R CB -0.190 30.037 30.300 -0.121 0.000 0.861 214 R HN 0.225 nan 8.270 nan 0.000 0.440 215 E N -0.103 120.035 120.200 -0.104 0.000 2.051 215 E HA -0.226 4.121 4.350 -0.005 0.000 0.192 215 E C 1.694 178.268 176.600 -0.043 0.000 0.991 215 E CA 1.229 57.572 56.400 -0.096 0.000 0.799 215 E CB -0.168 29.449 29.700 -0.138 0.000 0.748 215 E HN 0.301 nan 8.360 nan 0.000 0.449 216 Y N 1.819 122.053 120.300 -0.110 0.000 2.097 216 Y HA -0.309 4.238 4.550 -0.005 0.000 0.282 216 Y C 2.302 178.162 175.900 -0.067 0.000 1.152 216 Y CA 2.042 60.096 58.100 -0.078 0.000 1.136 216 Y CB -0.168 38.247 38.460 -0.074 0.000 0.975 216 Y HN 0.005 nan 8.280 nan 0.000 0.498 217 Q N -0.125 119.789 119.800 0.190 0.000 2.077 217 Q HA -0.250 4.087 4.340 -0.005 0.000 0.206 217 Q C 1.850 177.848 176.000 -0.002 0.000 0.989 217 Q CA 1.989 57.852 55.803 0.100 0.000 0.853 217 Q CB -0.192 28.576 28.738 0.049 0.000 0.907 217 Q HN 0.513 nan 8.270 nan 0.000 0.418 218 D N -0.156 120.221 120.400 -0.040 0.000 2.117 218 D HA -0.127 4.510 4.640 -0.005 0.000 0.198 218 D C 1.818 178.066 176.300 -0.088 0.000 0.982 218 D CA 0.862 54.824 54.000 -0.064 0.000 0.828 218 D CB -0.042 40.712 40.800 -0.076 0.000 0.967 218 D HN 0.188 nan 8.370 nan 0.000 0.464 219 I N 1.379 121.872 120.570 -0.130 0.000 2.133 219 I HA -0.166 4.001 4.170 -0.005 0.000 0.238 219 I C 2.556 178.572 176.117 -0.168 0.000 1.074 219 I CA 0.746 61.951 61.300 -0.159 0.000 1.342 219 I CB -1.496 36.379 38.000 -0.209 0.000 1.053 219 I HN -0.115 nan 8.210 nan 0.000 0.404 220 A N 1.131 123.811 122.820 -0.234 0.000 2.042 220 A HA -0.217 4.100 4.320 -0.005 0.000 0.222 220 A C 2.512 180.047 177.584 -0.081 0.000 1.167 220 A CA 2.182 54.115 52.037 -0.172 0.000 0.649 220 A CB -0.798 18.128 19.000 -0.124 0.000 0.809 220 A HN 0.482 nan 8.150 nan 0.000 0.457 221 A N -1.027 121.754 122.820 -0.064 0.000 1.972 221 A HA 0.215 4.532 4.320 -0.005 0.000 0.219 221 A C 0.976 178.531 177.584 -0.047 0.000 1.169 221 A CA 0.715 52.726 52.037 -0.043 0.000 0.635 221 A CB -0.444 18.533 19.000 -0.039 0.000 0.810 221 A HN 0.398 nan 8.150 nan 0.000 0.446 222 L N -0.454 120.733 121.223 -0.060 0.000 2.476 222 L HA 0.271 4.609 4.340 -0.005 0.000 0.264 222 L C -2.192 174.645 176.870 -0.055 0.000 1.224 222 L CA -1.597 53.210 54.840 -0.055 0.000 0.821 222 L CB -0.497 41.526 42.059 -0.061 0.000 1.101 222 L HN -0.032 nan 8.230 nan 0.000 0.488 223 P HA 0.007 nan 4.420 nan 0.000 0.267 223 P C 0.217 177.475 177.300 -0.070 0.000 1.209 223 P CA 0.056 63.124 63.100 -0.052 0.000 0.763 223 P CB 0.401 32.073 31.700 -0.047 0.000 0.816 224 Q N 3.851 123.607 119.800 -0.072 0.000 2.268 224 Q HA -0.252 4.085 4.340 -0.005 0.000 0.210 224 Q C 1.184 177.098 176.000 -0.142 0.000 0.988 224 Q CA 1.576 57.324 55.803 -0.092 0.000 0.883 224 Q CB -0.088 28.605 28.738 -0.074 0.000 0.911 224 Q HN 0.491 nan 8.270 nan 0.000 0.430 225 N N -0.507 118.114 118.700 -0.131 0.000 2.314 225 N HA 0.063 4.800 4.740 -0.005 0.000 0.200 225 N C -0.166 175.262 175.510 -0.136 0.000 1.135 225 N CA 0.459 53.411 53.050 -0.164 0.000 0.835 225 N CB 0.001 38.426 38.487 -0.104 0.000 0.989 225 N HN 0.099 nan 8.380 nan 0.000 0.478 226 A N 1.292 124.048 122.820 -0.106 0.000 2.507 226 A HA 0.090 4.407 4.320 -0.005 0.000 0.235 226 A C 0.272 177.834 177.584 -0.036 0.000 1.070 226 A CA -0.037 51.964 52.037 -0.059 0.000 0.768 226 A CB 0.227 19.200 19.000 -0.046 0.000 1.011 226 A HN 0.311 nan 8.150 nan 0.000 0.502 227 K N 1.826 122.226 120.400 -0.001 0.000 2.229 227 K HA 0.344 4.661 4.320 -0.005 0.000 0.247 227 K C -0.945 175.684 176.600 0.049 0.000 1.117 227 K CA 0.130 56.438 56.287 0.036 0.000 1.036 227 K CB 0.060 32.577 32.500 0.029 0.000 1.654 227 K HN 0.556 nan 8.250 nan 0.000 0.405 228 L N 3.153 124.416 121.223 0.066 0.000 2.375 228 L HA 0.370 4.707 4.340 -0.005 0.000 0.271 228 L C 0.010 176.924 176.870 0.073 0.000 1.107 228 L CA -0.235 54.643 54.840 0.064 0.000 0.806 228 L CB 0.795 42.886 42.059 0.053 0.000 1.146 228 L HN 0.474 nan 8.230 nan 0.000 0.447 229 K N 2.291 122.740 120.400 0.082 0.000 2.569 229 K HA 0.471 4.789 4.320 -0.005 0.000 0.259 229 K C -1.583 175.077 176.600 0.100 0.000 0.932 229 K CA -0.670 55.657 56.287 0.067 0.000 0.833 229 K CB 1.287 33.806 32.500 0.032 0.000 1.340 229 K HN 0.378 nan 8.250 nan 0.000 0.429 230 I N 2.897 123.516 120.570 0.082 0.000 2.371 230 I HA 0.213 4.380 4.170 -0.005 0.000 0.290 230 I C -0.164 175.981 176.117 0.048 0.000 1.028 230 I CA -0.261 61.109 61.300 0.117 0.000 1.345 230 I CB 1.081 39.140 38.000 0.099 0.000 1.407 230 I HN 0.564 nan 8.210 nan 0.000 0.501 231 K N 8.394 128.819 120.400 0.041 0.000 2.675 231 K HA 0.424 4.741 4.320 -0.005 0.000 0.224 231 K C -1.183 175.420 176.600 0.005 0.000 1.003 231 K CA -0.659 55.554 56.287 -0.123 0.000 1.034 231 K CB 0.755 32.961 32.500 -0.490 0.000 1.218 231 K HN 0.675 nan 8.250 nan 0.000 0.507 232 R N 2.905 123.439 120.500 0.057 0.000 2.711 232 R HA 0.553 4.890 4.340 -0.005 0.000 0.284 232 R C -2.666 173.747 176.300 0.188 0.000 0.968 232 R CA -2.259 53.838 56.100 -0.004 0.000 0.924 232 R CB 1.352 31.486 30.300 -0.276 0.000 1.162 232 R HN 0.262 nan 8.270 nan 0.000 0.465 233 P HA 0.009 nan 4.420 nan 0.000 0.270 233 P C -0.503 176.758 177.300 -0.064 0.000 1.223 233 P CA -0.338 62.750 63.100 -0.020 0.000 0.785 233 P CB 0.863 32.546 31.700 -0.029 0.000 0.923 234 V N 3.082 122.929 119.914 -0.113 0.000 2.350 234 V HA 0.186 4.303 4.120 -0.005 0.000 0.285 234 V C 0.904 176.966 176.094 -0.054 0.000 1.014 234 V CA -0.778 61.488 62.300 -0.056 0.000 0.831 234 V CB 0.791 32.590 31.823 -0.039 0.000 1.000 234 V HN 0.542 nan 8.190 nan 0.000 0.433 235 K N 2.737 123.119 120.400 -0.031 0.000 2.591 235 K HA 0.027 4.344 4.320 -0.005 0.000 0.280 235 K C 0.241 176.818 176.600 -0.039 0.000 0.964 235 K CA 0.106 56.376 56.287 -0.028 0.000 1.014 235 K CB 0.694 33.189 32.500 -0.009 0.000 0.877 235 K HN 0.514 nan 8.250 nan 0.000 0.502 236 V N 3.825 123.688 119.914 -0.086 0.000 2.843 236 V HA -0.130 3.987 4.120 -0.005 0.000 0.305 236 V C -0.220 175.850 176.094 -0.040 0.000 1.120 236 V CA 0.886 63.092 62.300 -0.157 0.000 1.254 236 V CB 0.405 31.924 31.823 -0.507 0.000 0.901 236 V HN 0.874 nan 8.190 nan 0.000 0.503 237 Q N 6.765 126.616 119.800 0.086 0.000 2.377 237 Q HA 0.658 4.995 4.340 -0.005 0.000 0.279 237 Q C -3.061 173.113 176.000 0.290 0.000 1.049 237 Q CA -2.037 53.886 55.803 0.199 0.000 0.825 237 Q CB 2.517 31.319 28.738 0.107 0.000 1.401 237 Q HN 0.477 nan 8.270 nan 0.000 0.404 238 P HA 0.312 nan 4.420 nan 0.000 0.284 238 P C -0.757 176.520 177.300 -0.037 0.000 1.253 238 P CA -0.256 62.739 63.100 -0.175 0.000 0.800 238 P CB 1.039 32.479 31.700 -0.433 0.000 0.961 239 I N -0.576 119.968 120.570 -0.043 0.000 3.067 239 I HA 0.911 5.078 4.170 -0.005 0.000 0.312 239 I C -0.887 175.259 176.117 0.049 0.000 1.073 239 I CA -1.587 59.733 61.300 0.034 0.000 1.016 239 I CB 2.319 40.337 38.000 0.029 0.000 1.227 239 I HN 0.253 nan 8.210 nan 0.000 0.456 240 A N 2.597 125.452 122.820 0.057 0.000 2.371 240 A HA 0.777 5.094 4.320 -0.005 0.000 0.311 240 A C -0.731 176.815 177.584 -0.063 0.000 1.068 240 A CA -0.775 51.214 52.037 -0.081 0.000 0.744 240 A CB 1.285 20.290 19.000 0.009 0.000 1.239 240 A HN 0.761 nan 8.150 nan 0.000 0.435 241 R N 1.507 121.901 120.500 -0.177 0.000 2.310 241 R HA 0.529 4.866 4.340 -0.005 0.000 0.324 241 R C -1.344 174.928 176.300 -0.048 0.000 0.955 241 R CA -0.504 55.556 56.100 -0.066 0.000 0.830 241 R CB 1.870 32.141 30.300 -0.048 0.000 1.154 241 R HN 0.441 nan 8.270 nan 0.000 0.458 242 V N 3.385 123.339 119.914 0.066 0.000 2.347 242 V HA 0.257 4.374 4.120 -0.005 0.000 0.280 242 V C -0.688 175.504 176.094 0.165 0.000 1.021 242 V CA -0.914 61.434 62.300 0.079 0.000 0.847 242 V CB 1.147 33.067 31.823 0.162 0.000 0.990 242 V HN 0.706 nan 8.190 nan 0.000 0.444 243 W N 5.602 126.859 121.300 -0.071 0.000 2.349 243 W HA 0.613 5.270 4.660 -0.005 0.000 0.309 243 W C -0.897 175.589 176.519 -0.056 0.000 1.083 243 W CA -0.554 56.792 57.345 0.002 0.000 1.224 243 W CB 0.976 30.422 29.460 -0.023 0.000 1.256 243 W HN 0.509 nan 8.180 nan 0.000 0.461 244 Y N 5.082 125.252 120.300 -0.217 0.000 2.320 244 Y HA 0.161 4.708 4.550 -0.005 0.000 0.334 244 Y C 1.654 177.368 175.900 -0.310 0.000 1.055 244 Y CA -0.477 57.544 58.100 -0.131 0.000 1.143 244 Y CB 1.745 40.117 38.460 -0.146 0.000 1.193 244 Y HN 0.510 nan 8.280 nan 0.000 0.477 245 K N 1.866 122.361 120.400 0.158 0.000 2.217 245 K HA -0.077 4.240 4.320 -0.005 0.000 0.202 245 K C 1.942 178.576 176.600 0.058 0.000 1.051 245 K CA 1.215 57.641 56.287 0.233 0.000 0.952 245 K CB -0.253 32.429 32.500 0.305 0.000 0.736 245 K HN 1.019 nan 8.250 nan 0.000 0.453 246 G N 0.800 109.635 108.800 0.059 0.000 2.459 246 G HA2 -0.164 3.793 3.960 -0.005 0.000 0.217 246 G HA3 -0.164 3.793 3.960 -0.005 0.000 0.217 246 G C 0.101 174.968 174.900 -0.055 0.000 1.183 246 G CA 0.821 45.934 45.100 0.022 0.000 0.776 246 G HN 0.332 nan 8.290 nan 0.000 0.552 247 D N 0.274 120.592 120.400 -0.136 0.000 2.425 247 D HA 0.331 4.969 4.640 -0.005 0.000 0.240 247 D C -0.359 175.701 176.300 -0.399 0.000 1.080 247 D CA -0.421 53.461 54.000 -0.196 0.000 0.836 247 D CB 1.573 42.261 40.800 -0.187 0.000 1.125 247 D HN -0.116 nan 8.370 nan 0.000 0.525 248 Q N 1.322 120.898 119.800 -0.374 0.000 2.683 248 Q HA -0.012 4.325 4.340 -0.005 0.000 0.199 248 Q C -0.155 175.540 176.000 -0.509 0.000 1.057 248 Q CA 0.528 55.988 55.803 -0.573 0.000 0.959 248 Q CB -0.405 28.315 28.738 -0.029 0.000 1.683 248 Q HN 0.239 nan 8.270 nan 0.000 0.423 249 K N 0.714 120.720 120.400 -0.656 0.000 2.413 249 K HA 0.215 4.533 4.320 -0.005 0.000 0.257 249 K C -0.829 175.526 176.600 -0.409 0.000 0.946 249 K CA -0.548 55.510 56.287 -0.382 0.000 0.823 249 K CB 1.061 33.418 32.500 -0.239 0.000 1.109 249 K HN 0.268 nan 8.250 nan 0.000 0.427 250 Q N 3.509 123.189 119.800 -0.200 0.000 2.293 250 Q HA 0.306 4.643 4.340 -0.005 0.000 0.251 250 Q C -1.296 174.704 176.000 -0.000 0.000 0.930 250 Q CA -0.517 55.290 55.803 0.007 0.000 0.893 250 Q CB 1.323 30.188 28.738 0.212 0.000 1.215 250 Q HN 0.380 nan 8.270 nan 0.000 0.425 251 V N 3.596 123.532 119.914 0.035 0.000 2.735 251 V HA 0.328 4.445 4.120 -0.005 0.000 0.310 251 V C -0.847 175.176 176.094 -0.119 0.000 1.061 251 V CA -0.821 61.448 62.300 -0.052 0.000 0.913 251 V CB 1.789 33.602 31.823 -0.017 0.000 1.005 251 V HN 0.923 nan 8.190 nan 0.000 0.428 252 Q N 3.454 123.124 119.800 -0.216 0.000 2.337 252 Q HA 0.613 4.950 4.340 -0.005 0.000 0.266 252 Q C -1.454 174.369 176.000 -0.295 0.000 1.023 252 Q CA -0.677 55.017 55.803 -0.180 0.000 0.829 252 Q CB 2.053 30.752 28.738 -0.066 0.000 1.306 252 Q HN 0.834 nan 8.270 nan 0.000 0.449 253 H N 1.336 120.425 119.070 0.032 0.000 2.690 253 H HA 0.577 5.130 4.556 -0.005 0.000 0.368 253 H C -0.787 174.573 175.328 0.054 0.000 1.150 253 H CA -0.677 55.401 56.048 0.050 0.000 1.174 253 H CB 2.062 31.865 29.762 0.069 0.000 1.684 253 H HN 0.901 nan 8.280 nan 0.000 0.538 254 A N 0.930 123.865 122.820 0.192 0.000 2.425 254 A HA 0.192 4.509 4.320 -0.005 0.000 0.249 254 A C 0.269 177.949 177.584 0.159 0.000 1.084 254 A CA -0.238 51.882 52.037 0.139 0.000 0.781 254 A CB -0.002 19.070 19.000 0.120 0.000 1.019 254 A HN 0.769 nan 8.150 nan 0.000 0.490 255 C N 4.834 124.214 119.300 0.134 0.000 2.878 255 C HA 0.402 4.859 4.460 -0.005 0.000 0.313 255 C C -1.098 173.960 174.990 0.112 0.000 1.397 255 C CA -0.794 58.308 59.018 0.141 0.000 1.636 255 C CB -0.160 27.685 27.740 0.176 0.000 2.075 255 C HN 0.780 nan 8.230 nan 0.000 0.518 256 P HA 0.015 nan 4.420 nan 0.000 0.221 256 P C 0.464 177.874 177.300 0.183 0.000 1.155 256 P CA 1.265 64.451 63.100 0.143 0.000 0.812 256 P CB 0.146 31.936 31.700 0.150 0.000 0.801 257 T N -3.918 110.748 114.554 0.186 0.000 2.924 257 T HA 0.599 4.946 4.350 -0.005 0.000 0.291 257 T C -3.090 171.677 174.700 0.112 0.000 1.045 257 T CA -2.801 59.415 62.100 0.192 0.000 1.015 257 T CB 1.404 70.435 68.868 0.273 0.000 1.103 257 T HN -0.257 nan 8.240 nan 0.000 0.496 258 P HA 0.295 nan 4.420 nan 0.000 0.271 258 P C -0.607 176.837 177.300 0.240 0.000 1.218 258 P CA -0.461 62.674 63.100 0.058 0.000 0.780 258 P CB 0.339 32.002 31.700 -0.061 0.000 0.901 259 L N 3.127 124.465 121.223 0.193 0.000 2.350 259 L HA 0.383 4.720 4.340 -0.005 0.000 0.275 259 L C 0.434 177.406 176.870 0.171 0.000 1.099 259 L CA -0.415 54.519 54.840 0.155 0.000 0.808 259 L CB 0.274 42.385 42.059 0.086 0.000 1.149 259 L HN 0.228 nan 8.230 nan 0.000 0.442 260 I N 2.728 123.389 120.570 0.151 0.000 2.307 260 I HA 0.412 4.579 4.170 -0.005 0.000 0.289 260 I C 0.135 176.300 176.117 0.080 0.000 1.021 260 I CA -0.066 61.331 61.300 0.161 0.000 1.224 260 I CB 1.333 39.456 38.000 0.205 0.000 1.376 260 I HN 0.625 nan 8.210 nan 0.000 0.470 261 A N 7.980 130.838 122.820 0.063 0.000 2.303 261 A HA 0.787 5.104 4.320 -0.005 0.000 0.320 261 A C -0.590 177.035 177.584 0.069 0.000 1.192 261 A CA -0.520 51.538 52.037 0.034 0.000 0.821 261 A CB 0.681 19.689 19.000 0.013 0.000 1.188 261 A HN 0.708 nan 8.150 nan 0.000 0.492 262 L N 4.187 125.448 121.223 0.064 0.000 2.277 262 L HA 0.326 4.663 4.340 -0.005 0.000 0.284 262 L C -0.682 176.272 176.870 0.139 0.000 1.028 262 L CA -0.623 54.289 54.840 0.120 0.000 0.835 262 L CB 0.914 43.027 42.059 0.090 0.000 1.215 262 L HN 0.504 nan 8.230 nan 0.000 0.425 263 I N 2.940 123.587 120.570 0.128 0.000 2.260 263 I HA 0.070 4.237 4.170 -0.005 0.000 0.297 263 I C 0.423 176.613 176.117 0.122 0.000 1.143 263 I CA -0.048 61.320 61.300 0.113 0.000 1.271 263 I CB -0.032 38.017 38.000 0.082 0.000 1.461 263 I HN 0.522 nan 8.210 nan 0.000 0.530 264 N N 5.984 124.764 118.700 0.133 0.000 2.415 264 N HA 0.100 4.837 4.740 -0.005 0.000 0.250 264 N C 0.913 176.475 175.510 0.088 0.000 1.127 264 N CA 0.025 53.145 53.050 0.117 0.000 0.945 264 N CB 0.471 39.035 38.487 0.127 0.000 1.196 264 N HN 0.313 nan 8.380 nan 0.000 0.499 265 R N 1.705 122.251 120.500 0.076 0.000 2.319 265 R HA 0.036 4.373 4.340 -0.005 0.000 0.204 265 R C -0.213 176.115 176.300 0.048 0.000 0.954 265 R CA 0.226 56.361 56.100 0.059 0.000 1.066 265 R CB 0.344 30.677 30.300 0.054 0.000 0.991 265 R HN 0.493 nan 8.270 nan 0.000 0.486 266 D N -0.034 120.395 120.400 0.048 0.000 2.349 266 D HA -0.025 4.612 4.640 -0.005 0.000 0.224 266 D C 0.672 176.994 176.300 0.035 0.000 1.029 266 D CA 0.649 54.671 54.000 0.037 0.000 0.879 266 D CB 0.251 41.072 40.800 0.036 0.000 0.906 266 D HN 0.129 nan 8.370 nan 0.000 0.528 267 N N -0.651 118.075 118.700 0.043 0.000 2.463 267 N HA 0.159 4.896 4.740 -0.005 0.000 0.183 267 N C 1.290 176.825 175.510 0.042 0.000 1.064 267 N CA 0.940 54.015 53.050 0.042 0.000 0.879 267 N CB 0.951 39.469 38.487 0.051 0.000 1.148 267 N HN 0.131 nan 8.380 nan 0.000 0.451 268 G N -0.218 108.609 108.800 0.046 0.000 2.143 268 G HA2 -0.101 3.856 3.960 -0.005 0.000 0.175 268 G HA3 -0.101 3.856 3.960 -0.005 0.000 0.175 268 G C 0.037 174.967 174.900 0.050 0.000 1.004 268 G CA -0.079 45.047 45.100 0.043 0.000 0.671 268 G HN 0.533 nan 8.290 nan 0.000 0.512 269 A N 0.273 123.128 122.820 0.059 0.000 2.488 269 A HA 0.682 4.999 4.320 -0.005 0.000 0.249 269 A C 1.179 178.796 177.584 0.055 0.000 1.083 269 A CA 1.081 53.157 52.037 0.065 0.000 0.768 269 A CB 0.449 19.497 19.000 0.080 0.000 1.017 269 A HN 1.731 nan 8.150 nan 0.000 0.496 270 G N 0.342 109.172 108.800 0.051 0.000 2.522 270 G HA2 0.481 4.439 3.960 -0.005 0.000 0.304 270 G HA3 0.481 4.439 3.960 -0.005 0.000 0.304 270 G C -0.327 174.595 174.900 0.036 0.000 1.210 270 G CA -0.574 44.550 45.100 0.041 0.000 0.960 270 G HN 0.757 nan 8.290 nan 0.000 0.497 271 V N 2.865 122.796 119.914 0.028 0.000 2.521 271 V HA 0.181 4.298 4.120 -0.005 0.000 0.286 271 V C -1.116 174.988 176.094 0.017 0.000 1.034 271 V CA -0.853 61.459 62.300 0.021 0.000 1.045 271 V CB 0.920 32.753 31.823 0.016 0.000 0.974 271 V HN 0.661 nan 8.190 nan 0.000 0.480 272 P HA 0.116 nan 4.420 nan 0.000 0.272 272 P C -0.787 176.519 177.300 0.009 0.000 1.230 272 P CA -0.430 62.675 63.100 0.007 0.000 0.788 272 P CB 0.740 32.438 31.700 -0.004 0.000 0.949 273 D N 1.383 121.785 120.400 0.003 0.000 2.393 273 D HA 0.183 4.820 4.640 -0.005 0.000 0.232 273 D C -0.687 175.623 176.300 0.016 0.000 1.192 273 D CA -0.228 53.772 54.000 0.001 0.000 0.882 273 D CB -0.042 40.743 40.800 -0.024 0.000 1.038 273 D HN -0.056 nan 8.370 nan 0.000 0.499 274 V N 4.123 124.067 119.914 0.050 0.000 2.311 274 V HA 0.555 4.672 4.120 -0.005 0.000 0.275 274 V C 1.303 177.491 176.094 0.158 0.000 1.022 274 V CA -0.916 61.455 62.300 0.119 0.000 0.830 274 V CB 1.074 32.983 31.823 0.144 0.000 1.012 274 V HN 0.508 nan 8.190 nan 0.000 0.452 275 G N 4.050 112.951 108.800 0.169 0.000 2.621 275 G HA2 0.516 4.473 3.960 -0.005 0.000 0.271 275 G HA3 0.516 4.473 3.960 -0.005 0.000 0.271 275 G C -0.185 174.886 174.900 0.285 0.000 1.236 275 G CA -0.390 44.808 45.100 0.164 0.000 0.958 275 G HN 0.828 nan 8.290 nan 0.000 0.512 276 E N -1.650 118.646 120.200 0.159 0.000 2.264 276 E HA 0.612 4.959 4.350 -0.005 0.000 0.260 276 E C -1.329 175.107 176.600 -0.273 0.000 0.961 276 E CA -0.990 55.447 56.400 0.062 0.000 0.834 276 E CB 1.919 31.687 29.700 0.113 0.000 1.230 276 E HN 0.272 nan 8.360 nan 0.000 0.412 277 L N 1.833 122.486 121.223 -0.950 0.000 2.295 277 L HA 0.406 4.743 4.340 -0.005 0.000 0.285 277 L C -1.121 175.476 176.870 -0.454 0.000 1.035 277 L CA -0.420 53.891 54.840 -0.882 0.000 0.806 277 L CB 0.993 42.131 42.059 -1.535 0.000 1.214 277 L HN 0.583 nan 8.230 nan 0.000 0.426 278 L N 3.338 124.467 121.223 -0.157 0.000 2.365 278 L HA 0.515 4.852 4.340 -0.005 0.000 0.267 278 L C 0.027 177.044 176.870 0.245 0.000 1.033 278 L CA -1.151 53.711 54.840 0.036 0.000 0.802 278 L CB 0.851 42.953 42.059 0.071 0.000 1.267 278 L HN 0.566 nan 8.230 nan 0.000 0.457 279 N N -0.110 118.712 118.700 0.203 0.000 2.492 279 N HA 0.034 4.771 4.740 -0.005 0.000 0.260 279 N C -0.755 174.908 175.510 0.254 0.000 1.215 279 N CA -0.091 53.101 53.050 0.236 0.000 0.923 279 N CB 0.269 38.820 38.487 0.106 0.000 1.092 279 N HN 0.309 nan 8.380 nan 0.000 0.448 280 Y N 0.977 121.230 120.300 -0.078 0.000 2.319 280 Y HA 0.191 4.738 4.550 -0.005 0.000 0.328 280 Y C -0.274 175.494 175.900 -0.220 0.000 1.133 280 Y CA -0.505 57.359 58.100 -0.392 0.000 1.265 280 Y CB 0.576 38.424 38.460 -1.020 0.000 1.218 280 Y HN 0.408 nan 8.280 nan 0.000 0.508 281 D N 4.455 124.475 120.400 -0.634 0.000 2.402 281 D HA 0.381 5.018 4.640 -0.005 0.000 0.252 281 D C 0.281 176.089 176.300 -0.820 0.000 1.294 281 D CA 0.021 53.696 54.000 -0.543 0.000 0.948 281 D CB 1.298 41.950 40.800 -0.246 0.000 1.202 281 D HN 0.683 nan 8.370 nan 0.000 0.561 282 A N 3.198 125.443 122.820 -0.960 0.000 1.972 282 A HA -0.144 4.173 4.320 -0.005 0.000 0.219 282 A C 1.545 178.968 177.584 -0.268 0.000 1.169 282 A CA 1.284 52.923 52.037 -0.663 0.000 0.635 282 A CB -0.116 18.670 19.000 -0.357 0.000 0.810 282 A HN 0.519 nan 8.150 nan 0.000 0.446 283 D N -1.176 119.095 120.400 -0.214 0.000 2.352 283 D HA 0.039 4.676 4.640 -0.005 0.000 0.236 283 D C 0.270 176.519 176.300 -0.085 0.000 1.148 283 D CA 0.175 54.111 54.000 -0.107 0.000 0.844 283 D CB -0.215 40.533 40.800 -0.086 0.000 0.933 283 D HN 0.302 nan 8.370 nan 0.000 0.507 284 N N 0.093 118.726 118.700 -0.112 0.000 2.550 284 N HA 0.031 4.768 4.740 -0.005 0.000 0.277 284 N C -1.669 173.800 175.510 -0.069 0.000 1.595 284 N CA -0.202 52.805 53.050 -0.072 0.000 0.888 284 N CB 0.262 38.704 38.487 -0.076 0.000 1.424 284 N HN -0.188 nan 8.380 nan 0.000 0.501 285 V N 1.505 121.376 119.914 -0.071 0.000 2.498 285 V HA 0.321 4.438 4.120 -0.005 0.000 0.279 285 V C 0.322 176.348 176.094 -0.113 0.000 1.048 285 V CA -0.355 61.864 62.300 -0.136 0.000 0.967 285 V CB 1.541 33.178 31.823 -0.311 0.000 0.988 285 V HN 0.179 nan 8.190 nan 0.000 0.473 286 Q N 3.581 123.330 119.800 -0.084 0.000 2.681 286 Q HA 0.273 4.610 4.340 -0.005 0.000 0.222 286 Q C -0.137 175.857 176.000 -0.011 0.000 1.258 286 Q CA -0.114 55.682 55.803 -0.012 0.000 1.014 286 Q CB -0.067 28.677 28.738 0.009 0.000 1.384 286 Q HN 0.732 nan 8.270 nan 0.000 0.570 287 H N 1.161 120.277 119.070 0.076 0.000 2.852 287 H HA 0.088 4.641 4.556 -0.005 0.000 0.362 287 H C 0.650 176.044 175.328 0.110 0.000 1.122 287 H CA 0.561 56.673 56.048 0.108 0.000 1.419 287 H CB 0.796 30.634 29.762 0.127 0.000 1.401 287 H HN 0.113 nan 8.280 nan 0.000 0.609 288 R N 2.933 123.609 120.500 0.293 0.000 2.748 288 R HA 0.050 4.387 4.340 -0.005 0.000 0.395 288 R C -0.917 175.511 176.300 0.213 0.000 1.128 288 R CA -0.558 55.660 56.100 0.195 0.000 1.042 288 R CB -0.632 29.740 30.300 0.121 0.000 1.392 288 R HN 0.568 nan 8.270 nan 0.000 0.582 289 Y N 1.757 122.127 120.300 0.116 0.000 2.904 289 Y HA -0.260 4.287 4.550 -0.005 0.000 0.336 289 Y C 1.247 177.173 175.900 0.044 0.000 1.263 289 Y CA 1.555 59.691 58.100 0.060 0.000 1.547 289 Y CB 0.627 39.090 38.460 0.005 0.000 1.272 289 Y HN 0.075 nan 8.280 nan 0.000 0.596 290 K N 3.675 124.004 120.400 -0.118 0.000 2.504 290 K HA 0.185 4.502 4.320 -0.005 0.000 0.203 290 K C -2.232 174.333 176.600 -0.058 0.000 1.350 290 K CA -0.149 56.111 56.287 -0.045 0.000 0.953 290 K CB -0.025 32.449 32.500 -0.043 0.000 1.243 290 K HN 0.413 nan 8.250 nan 0.000 0.534 291 P HA 0.087 nan 4.420 nan 0.000 0.276 291 P C -0.987 176.331 177.300 0.030 0.000 1.230 291 P CA 0.112 63.168 63.100 -0.074 0.000 0.776 291 P CB 1.142 32.764 31.700 -0.130 0.000 0.888 292 Q N 2.535 122.359 119.800 0.040 0.000 2.810 292 Q HA 0.508 4.846 4.340 -0.005 0.000 0.236 292 Q C 0.514 176.546 176.000 0.054 0.000 1.278 292 Q CA 0.020 55.864 55.803 0.067 0.000 1.065 292 Q CB -0.423 28.346 28.738 0.050 0.000 1.364 292 Q HN 0.606 nan 8.270 nan 0.000 0.570 293 A N 1.779 124.643 122.820 0.073 0.000 3.256 293 A HA -0.200 4.117 4.320 -0.005 0.000 0.244 293 A C 0.298 177.901 177.584 0.033 0.000 1.350 293 A CA 0.521 52.592 52.037 0.057 0.000 0.831 293 A CB -2.005 17.020 19.000 0.042 0.000 1.046 293 A HN 0.507 nan 8.150 nan 0.000 0.602 294 Q N 1.055 120.866 119.800 0.018 0.000 2.413 294 Q HA 0.258 4.595 4.340 -0.005 0.000 0.298 294 Q C -1.371 174.630 176.000 0.002 0.000 1.186 294 Q CA -0.064 55.735 55.803 -0.006 0.000 1.014 294 Q CB -0.063 28.652 28.738 -0.039 0.000 1.130 294 Q HN 0.661 nan 8.270 nan 0.000 0.410 295 P HA -0.074 nan 4.420 nan 0.000 0.253 295 P C -1.056 176.262 177.300 0.029 0.000 1.170 295 P CA 0.752 63.864 63.100 0.020 0.000 0.806 295 P CB 0.113 31.822 31.700 0.015 0.000 0.775 296 L N 3.315 124.571 121.223 0.056 0.000 2.493 296 L HA 0.487 4.824 4.340 -0.005 0.000 0.265 296 L C 0.111 177.091 176.870 0.184 0.000 0.954 296 L CA -0.780 54.129 54.840 0.115 0.000 0.844 296 L CB 3.312 45.414 42.059 0.072 0.000 1.302 296 L HN 0.323 nan 8.230 nan 0.000 0.405 297 R N 2.827 123.430 120.500 0.170 0.000 2.561 297 R HA 0.512 4.849 4.340 -0.005 0.000 0.297 297 R C -1.375 174.894 176.300 -0.051 0.000 0.969 297 R CA -0.826 55.318 56.100 0.072 0.000 0.879 297 R CB 1.981 32.291 30.300 0.017 0.000 1.178 297 R HN 0.493 nan 8.270 nan 0.000 0.445 298 L N 5.871 126.935 121.223 -0.264 0.000 2.433 298 L HA 0.179 4.516 4.340 -0.005 0.000 0.275 298 L C 0.336 177.017 176.870 -0.315 0.000 1.128 298 L CA 0.669 55.151 54.840 -0.596 0.000 0.875 298 L CB 0.657 42.294 42.059 -0.704 0.000 1.171 298 L HN 0.891 nan 8.230 nan 0.000 0.463 299 I N 4.452 124.860 120.570 -0.270 0.000 2.729 299 I HA 0.185 4.352 4.170 -0.005 0.000 0.256 299 I C 0.215 176.234 176.117 -0.164 0.000 1.115 299 I CA 0.235 61.436 61.300 -0.165 0.000 1.446 299 I CB 0.483 38.419 38.000 -0.106 0.000 1.176 299 I HN 0.456 nan 8.210 nan 0.000 0.446 300 I N 1.507 121.974 120.570 -0.171 0.000 2.466 300 I HA 0.220 4.387 4.170 -0.005 0.000 0.279 300 I C -1.979 174.035 176.117 -0.172 0.000 1.033 300 I CA -1.674 59.541 61.300 -0.143 0.000 1.123 300 I CB 1.461 39.405 38.000 -0.094 0.000 1.237 300 I HN -0.108 nan 8.210 nan 0.000 0.460 301 P HA -0.219 nan 4.420 nan 0.000 0.213 301 P C 1.636 178.809 177.300 -0.212 0.000 1.170 301 P CA 1.426 64.383 63.100 -0.238 0.000 0.902 301 P CB -0.015 31.580 31.700 -0.175 0.000 0.789 302 R N 0.305 120.756 120.500 -0.081 0.000 2.211 302 R HA -0.123 4.215 4.340 -0.005 0.000 0.240 302 R C 1.370 177.737 176.300 0.112 0.000 1.144 302 R CA 1.589 57.710 56.100 0.034 0.000 0.992 302 R CB -1.187 29.176 30.300 0.104 0.000 0.869 302 R HN 0.259 nan 8.270 nan 0.000 0.462 303 L N 0.051 121.316 121.223 0.070 0.000 2.693 303 L HA 0.186 4.523 4.340 -0.005 0.000 0.235 303 L C 0.034 177.055 176.870 0.252 0.000 1.127 303 L CA -0.195 54.739 54.840 0.156 0.000 0.914 303 L CB -0.258 41.855 42.059 0.089 0.000 1.193 303 L HN 0.342 nan 8.230 nan 0.000 0.502 304 H N -0.266 118.846 119.070 0.069 0.000 2.776 304 H HA -0.179 4.373 4.556 -0.005 0.000 0.300 304 H C 0.422 175.894 175.328 0.241 0.000 1.161 304 H CA 0.372 56.519 56.048 0.166 0.000 1.147 304 H CB -1.294 28.605 29.762 0.229 0.000 1.366 304 H HN 0.302 nan 8.280 nan 0.000 0.397 305 L N 1.530 122.824 121.223 0.118 0.000 2.315 305 L HA 0.211 4.548 4.340 -0.005 0.000 0.283 305 L C -0.047 176.832 176.870 0.015 0.000 1.089 305 L CA -0.131 54.779 54.840 0.117 0.000 0.833 305 L CB 0.195 42.272 42.059 0.029 0.000 1.170 305 L HN 0.031 nan 8.230 nan 0.000 0.442 306 Y N 2.887 123.186 120.300 -0.001 0.000 2.567 306 Y HA 0.579 5.126 4.550 -0.005 0.000 0.333 306 Y C -0.027 175.865 175.900 -0.014 0.000 1.106 306 Y CA -0.935 57.157 58.100 -0.013 0.000 1.157 306 Y CB 1.926 40.377 38.460 -0.014 0.000 1.277 306 Y HN 0.126 nan 8.280 nan 0.000 0.490 307 V N 0.969 120.960 119.914 0.127 0.000 2.531 307 V HA 0.733 4.850 4.120 -0.005 0.000 0.301 307 V C -0.394 175.742 176.094 0.070 0.000 1.034 307 V CA -1.374 60.965 62.300 0.065 0.000 0.865 307 V CB 1.166 33.000 31.823 0.017 0.000 0.995 307 V HN 0.863 nan 8.190 nan 0.000 0.424 308 A N 3.288 126.139 122.820 0.052 0.000 2.302 308 A HA 0.457 4.774 4.320 -0.005 0.000 0.295 308 A C 0.303 177.900 177.584 0.022 0.000 1.235 308 A CA -0.434 51.625 52.037 0.036 0.000 0.876 308 A CB -0.158 18.857 19.000 0.024 0.000 1.133 308 A HN 0.856 nan 8.150 nan 0.000 0.533 309 D N 0.000 120.412 120.400 0.019 0.000 6.856 309 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 309 D CA 0.000 54.005 54.000 0.008 0.000 0.868 309 D CB 0.000 40.805 40.800 0.008 0.000 0.688 309 D HN 0.000 nan 8.370 nan 0.000 0.683