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 1dao_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRVVVIGAGV IGLSTALCIH ERYHSVLQPL DVKVYADRFT PFTTTDVAAG DATA SEQUENCE LWQPYTSEPS NPQEANWNQQ TFNYLLSHIG SPNAANMGLT PVSGYNLFRE DATA SEQUENCE AVPDPYWKDM VLGFRKLTPR ELDMFPDYRY GWFNTSLILE GRKYLQWLTE DATA SEQUENCE RLTERGVKFF LRKVESFEEV ARGGADVIIN CTGVWAGVLQ PDPLLQPGRG DATA SEQUENCE QIIKVDAPWL KNFIITHDLE RGIYNSPYII PGLQAVTLGG TFQVGNWNEI DATA SEQUENCE NNIQDHNTIW EGCCRLEPTL KDAKIVGEYT GFRPVRPQVR LEREQLRFGS DATA SEQUENCE SNTEVIHNYG HGGYGLTIHW GCALEVAKLF GKVLEERNL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.320 55.300 0.034 0.000 0.988 1 M CB 0.000 32.624 32.600 0.040 0.000 1.302 2 R N 3.359 123.870 120.500 0.019 0.000 2.196 2 R HA 0.608 4.947 4.340 -0.000 0.000 0.340 2 R C -1.062 175.236 176.300 -0.004 0.000 1.043 2 R CA -0.628 55.472 56.100 0.001 0.000 0.883 2 R CB 1.048 31.341 30.300 -0.011 0.000 1.078 2 R HN 0.434 nan 8.270 nan 0.000 0.462 3 V N 3.865 123.766 119.914 -0.022 0.000 2.547 3 V HA 0.415 4.535 4.120 -0.000 0.000 0.299 3 V C -0.087 175.933 176.094 -0.124 0.000 1.040 3 V CA -0.792 61.482 62.300 -0.043 0.000 0.913 3 V CB 2.167 33.953 31.823 -0.061 0.000 0.992 3 V HN 0.422 nan 8.190 nan 0.000 0.449 4 V N 4.660 124.489 119.914 -0.140 0.000 2.525 4 V HA 0.427 4.547 4.120 -0.000 0.000 0.299 4 V C -0.475 175.518 176.094 -0.167 0.000 1.034 4 V CA -0.549 61.604 62.300 -0.246 0.000 0.863 4 V CB 2.157 33.787 31.823 -0.322 0.000 0.999 4 V HN 0.609 nan 8.190 nan 0.000 0.423 5 V N 6.389 126.193 119.914 -0.183 0.000 2.394 5 V HA 0.508 4.628 4.120 -0.000 0.000 0.282 5 V C -0.038 176.026 176.094 -0.050 0.000 1.031 5 V CA -0.382 61.862 62.300 -0.094 0.000 0.881 5 V CB 1.652 33.414 31.823 -0.103 0.000 0.982 5 V HN 0.648 nan 8.190 nan 0.000 0.451 6 I N 4.232 124.822 120.570 0.034 0.000 2.377 6 I HA 0.765 4.935 4.170 -0.000 0.000 0.293 6 I C 0.682 176.849 176.117 0.084 0.000 0.987 6 I CA -0.202 61.147 61.300 0.082 0.000 1.185 6 I CB 1.445 39.524 38.000 0.132 0.000 1.341 6 I HN 0.868 nan 8.210 nan 0.000 0.455 7 G N 4.296 113.127 108.800 0.052 0.000 2.712 7 G HA2 0.131 4.091 3.960 -0.000 0.000 0.686 7 G HA3 0.131 4.091 3.960 -0.000 0.000 0.686 7 G C -0.453 174.467 174.900 0.034 0.000 1.181 7 G CA -0.263 44.861 45.100 0.040 0.000 0.762 7 G HN 1.025 nan 8.290 nan 0.000 0.641 8 A N 1.071 123.899 122.820 0.014 0.000 2.643 8 A HA 0.805 5.125 4.320 -0.000 0.000 0.295 8 A C 1.227 178.894 177.584 0.138 0.000 1.065 8 A CA 1.139 53.242 52.037 0.109 0.000 0.986 8 A CB -0.101 18.993 19.000 0.158 0.000 1.212 8 A HN 2.234 nan 8.150 nan 0.000 0.516 9 G N -1.212 107.659 108.800 0.118 0.000 2.508 9 G HA2 0.347 4.306 3.960 -0.000 0.000 0.278 9 G HA3 0.347 4.306 3.960 -0.000 0.000 0.278 9 G C 1.164 176.117 174.900 0.089 0.000 1.389 9 G CA 0.399 45.570 45.100 0.119 0.000 1.050 9 G HN 0.567 nan 8.290 nan 0.000 0.522 10 V N -0.043 119.909 119.914 0.064 0.000 2.407 10 V HA -0.129 3.991 4.120 -0.000 0.000 0.248 10 V C 2.584 178.716 176.094 0.062 0.000 1.055 10 V CA 1.474 63.794 62.300 0.035 0.000 1.049 10 V CB -0.573 31.260 31.823 0.017 0.000 0.662 10 V HN 0.520 nan 8.190 nan 0.000 0.455 11 I N 1.049 121.650 120.570 0.052 0.000 2.142 11 I HA -0.115 4.055 4.170 -0.000 0.000 0.240 11 I C 2.782 178.936 176.117 0.062 0.000 1.078 11 I CA 1.872 63.196 61.300 0.040 0.000 1.343 11 I CB -2.149 35.862 38.000 0.018 0.000 1.046 11 I HN 0.415 nan 8.210 nan 0.000 0.405 12 G N 1.690 110.537 108.800 0.078 0.000 2.491 12 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.218 12 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.218 12 G C 1.807 176.732 174.900 0.042 0.000 1.180 12 G CA 0.671 45.807 45.100 0.060 0.000 0.774 12 G HN 0.289 nan 8.290 nan 0.000 0.562 13 L N 1.350 122.614 121.223 0.068 0.000 1.989 13 L HA -0.153 4.187 4.340 -0.000 0.000 0.211 13 L C 3.399 180.316 176.870 0.079 0.000 1.071 13 L CA 1.872 56.754 54.840 0.070 0.000 0.749 13 L CB -1.025 41.083 42.059 0.082 0.000 0.890 13 L HN 0.444 nan 8.230 nan 0.000 0.431 14 S N -0.941 114.835 115.700 0.128 0.000 2.365 14 S HA -0.215 4.255 4.470 -0.000 0.000 0.225 14 S C 1.937 176.584 174.600 0.079 0.000 1.039 14 S CA 1.916 60.269 58.200 0.255 0.000 1.033 14 S CB -1.090 62.391 63.200 0.469 0.000 0.887 14 S HN 0.390 nan 8.310 nan 0.000 0.447 15 T N 2.987 117.542 114.554 0.002 0.000 2.652 15 T HA -0.012 4.338 4.350 -0.000 0.000 0.267 15 T C 2.281 176.929 174.700 -0.087 0.000 1.039 15 T CA 1.564 63.610 62.100 -0.090 0.000 1.153 15 T CB -0.990 67.838 68.868 -0.067 0.000 0.863 15 T HN 0.631 nan 8.240 nan 0.000 0.428 16 A N 1.456 124.243 122.820 -0.056 0.000 1.892 16 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 16 A C 2.269 179.835 177.584 -0.029 0.000 1.188 16 A CA 1.625 53.616 52.037 -0.076 0.000 0.631 16 A CB -0.988 17.959 19.000 -0.088 0.000 0.822 16 A HN 0.391 nan 8.150 nan 0.000 0.447 17 L N -0.234 121.002 121.223 0.021 0.000 1.990 17 L HA -0.209 4.131 4.340 -0.000 0.000 0.213 17 L C 2.605 179.544 176.870 0.115 0.000 1.072 17 L CA 2.311 57.198 54.840 0.079 0.000 0.755 17 L CB -1.267 40.900 42.059 0.180 0.000 0.889 17 L HN 0.519 nan 8.230 nan 0.000 0.432 18 C N -0.444 118.888 119.300 0.053 0.000 2.401 18 C HA -0.201 4.259 4.460 -0.000 0.000 0.276 18 C C 2.771 177.739 174.990 -0.038 0.000 1.233 18 C CA 0.930 59.915 59.018 -0.054 0.000 1.753 18 C CB -0.943 26.588 27.740 -0.348 0.000 2.029 18 C HN 0.599 nan 8.230 nan 0.000 0.478 19 I N -0.001 120.532 120.570 -0.063 0.000 2.142 19 I HA -0.163 4.007 4.170 -0.000 0.000 0.240 19 I C 2.560 178.709 176.117 0.053 0.000 1.078 19 I CA 1.921 63.182 61.300 -0.065 0.000 1.343 19 I CB -1.905 35.913 38.000 -0.303 0.000 1.046 19 I HN 0.537 nan 8.210 nan 0.000 0.405 20 H N 1.433 120.470 119.070 -0.055 0.000 2.319 20 H HA -0.209 4.347 4.556 -0.000 0.000 0.299 20 H C 2.073 177.443 175.328 0.070 0.000 1.092 20 H CA 2.088 58.134 56.048 -0.005 0.000 1.302 20 H CB 0.033 29.762 29.762 -0.055 0.000 1.373 20 H HN 0.393 nan 8.280 nan 0.000 0.497 21 E N 0.202 120.574 120.200 0.288 0.000 2.118 21 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 21 E C 2.471 179.126 176.600 0.092 0.000 0.992 21 E CA 0.944 57.489 56.400 0.242 0.000 0.804 21 E CB 0.019 29.857 29.700 0.229 0.000 0.741 21 E HN 0.362 nan 8.360 nan 0.000 0.458 22 R N -1.434 119.053 120.500 -0.022 0.000 2.223 22 R HA -0.031 4.309 4.340 -0.000 0.000 0.198 22 R C 0.655 176.702 176.300 -0.422 0.000 0.984 22 R CA 0.622 56.578 56.100 -0.240 0.000 1.018 22 R CB 0.356 30.420 30.300 -0.394 0.000 0.945 22 R HN 0.182 nan 8.270 nan 0.000 0.479 23 Y N -2.018 118.310 120.300 0.047 0.000 2.563 23 Y HA 0.134 4.684 4.550 -0.000 0.000 0.250 23 Y C 1.423 177.355 175.900 0.053 0.000 1.126 23 Y CA -0.539 57.607 58.100 0.077 0.000 1.231 23 Y CB -0.123 38.442 38.460 0.176 0.000 1.288 23 Y HN 0.140 nan 8.280 nan 0.000 0.537 24 H N -0.726 118.286 119.070 -0.097 0.000 2.265 24 H HA -0.188 4.368 4.556 -0.000 0.000 0.293 24 H C 1.248 176.532 175.328 -0.074 0.000 1.089 24 H CA 1.622 57.521 56.048 -0.248 0.000 1.244 24 H CB 0.173 29.593 29.762 -0.570 0.000 1.355 24 H HN 0.131 nan 8.280 nan 0.000 0.485 25 S N -0.100 115.535 115.700 -0.109 0.000 2.526 25 S HA 0.164 4.634 4.470 -0.000 0.000 0.247 25 S C 0.885 175.470 174.600 -0.025 0.000 1.076 25 S CA -0.158 57.943 58.200 -0.165 0.000 1.105 25 S CB 0.309 63.375 63.200 -0.222 0.000 0.793 25 S HN 0.342 nan 8.310 nan 0.000 0.458 26 V N 0.745 120.698 119.914 0.066 0.000 3.085 26 V HA 0.488 4.608 4.120 -0.000 0.000 0.245 26 V C 0.018 176.178 176.094 0.111 0.000 1.114 26 V CA 0.647 63.008 62.300 0.103 0.000 1.108 26 V CB 0.292 32.223 31.823 0.181 0.000 0.798 26 V HN 0.443 nan 8.190 nan 0.000 0.471 27 L N 0.159 121.462 121.223 0.134 0.000 2.346 27 L HA 0.497 4.837 4.340 -0.000 0.000 0.274 27 L C 0.805 177.724 176.870 0.082 0.000 1.007 27 L CA -0.665 54.236 54.840 0.101 0.000 0.818 27 L CB 1.843 43.974 42.059 0.120 0.000 1.284 27 L HN 0.100 nan 8.230 nan 0.000 0.424 28 Q N 2.172 122.004 119.800 0.053 0.000 1.896 28 Q HA -0.021 4.318 4.340 -0.000 0.000 0.205 28 Q C -0.674 175.387 176.000 0.100 0.000 0.978 28 Q CA 1.295 57.123 55.803 0.042 0.000 0.850 28 Q CB -1.272 27.480 28.738 0.023 0.000 0.908 28 Q HN 0.543 nan 8.270 nan 0.000 0.431 29 P HA -0.148 nan 4.420 nan 0.000 0.213 29 P C 0.106 177.490 177.300 0.139 0.000 1.176 29 P CA 0.480 63.644 63.100 0.107 0.000 0.919 29 P CB -0.099 31.641 31.700 0.067 0.000 0.791 30 L N 0.417 121.707 121.223 0.112 0.000 3.386 30 L HA -0.182 4.158 4.340 -0.000 0.000 0.594 30 L C -0.368 176.510 176.870 0.014 0.000 1.013 30 L CA 0.418 55.306 54.840 0.081 0.000 1.191 30 L CB -1.569 40.560 42.059 0.117 0.000 1.210 30 L HN 0.210 nan 8.230 nan 0.000 0.684 31 D N 4.278 124.690 120.400 0.019 0.000 2.373 31 D HA 0.425 5.065 4.640 -0.000 0.000 0.227 31 D C -0.567 175.721 176.300 -0.020 0.000 1.091 31 D CA -0.290 53.712 54.000 0.004 0.000 0.840 31 D CB 1.159 41.970 40.800 0.019 0.000 1.060 31 D HN 0.243 nan 8.370 nan 0.000 0.502 32 V N 4.261 124.158 119.914 -0.027 0.000 2.483 32 V HA 0.483 4.603 4.120 -0.000 0.000 0.295 32 V C 0.163 176.216 176.094 -0.068 0.000 1.035 32 V CA -0.573 61.689 62.300 -0.063 0.000 0.896 32 V CB 1.818 33.601 31.823 -0.066 0.000 0.986 32 V HN 0.467 nan 8.190 nan 0.000 0.447 33 K N 2.726 123.052 120.400 -0.123 0.000 2.508 33 K HA 0.813 5.132 4.320 -0.000 0.000 0.260 33 K C -1.838 174.637 176.600 -0.208 0.000 0.949 33 K CA -0.780 55.465 56.287 -0.069 0.000 0.834 33 K CB 2.884 35.350 32.500 -0.056 0.000 1.365 33 K HN 0.354 nan 8.250 nan 0.000 0.437 34 V N 2.550 122.402 119.914 -0.103 0.000 2.483 34 V HA 0.384 4.504 4.120 -0.000 0.000 0.297 34 V C -1.424 174.878 176.094 0.347 0.000 1.027 34 V CA -0.860 61.376 62.300 -0.107 0.000 0.855 34 V CB 1.013 32.590 31.823 -0.411 0.000 0.995 34 V HN 0.569 nan 8.190 nan 0.000 0.424 35 Y N 2.547 122.933 120.300 0.143 0.000 2.387 35 Y HA 0.874 5.423 4.550 -0.000 0.000 0.336 35 Y C 0.365 176.273 175.900 0.014 0.000 1.067 35 Y CA -1.512 56.689 58.100 0.169 0.000 1.114 35 Y CB 2.069 40.557 38.460 0.046 0.000 1.208 35 Y HN 0.775 nan 8.280 nan 0.000 0.458 36 A N 1.769 124.627 122.820 0.064 0.000 2.565 36 A HA 0.381 4.701 4.320 -0.000 0.000 0.298 36 A C -0.090 177.264 177.584 -0.382 0.000 1.062 36 A CA -0.618 51.234 52.037 -0.309 0.000 0.723 36 A CB 0.781 19.389 19.000 -0.653 0.000 1.282 36 A HN 0.659 nan 8.150 nan 0.000 0.400 37 D N 0.911 121.143 120.400 -0.281 0.000 2.323 37 D HA 0.017 4.657 4.640 -0.000 0.000 0.209 37 D C 0.445 176.587 176.300 -0.263 0.000 0.973 37 D CA 0.814 54.679 54.000 -0.225 0.000 0.874 37 D CB 0.202 40.869 40.800 -0.223 0.000 0.930 37 D HN 0.539 nan 8.370 nan 0.000 0.521 38 R N -0.859 119.429 120.500 -0.354 0.000 2.673 38 R HA 0.564 4.904 4.340 -0.000 0.000 0.281 38 R C -1.300 174.840 176.300 -0.267 0.000 0.991 38 R CA -0.709 55.270 56.100 -0.202 0.000 0.896 38 R CB 1.623 31.875 30.300 -0.080 0.000 1.201 38 R HN -0.108 nan 8.270 nan 0.000 0.457 39 F N -0.580 119.462 119.950 0.154 0.000 2.620 39 F HA 0.342 4.869 4.527 -0.000 0.000 0.320 39 F C 0.887 176.826 175.800 0.232 0.000 1.069 39 F CA -0.749 57.355 58.000 0.173 0.000 0.953 39 F CB 2.148 41.227 39.000 0.132 0.000 1.322 39 F HN 0.314 nan 8.300 nan 0.000 0.479 40 T N 3.114 117.880 114.554 0.355 0.000 2.906 40 T HA 0.111 4.461 4.350 -0.000 0.000 0.320 40 T C -1.604 173.207 174.700 0.186 0.000 1.088 40 T CA -0.988 61.230 62.100 0.197 0.000 1.120 40 T CB 0.565 69.494 68.868 0.101 0.000 1.000 40 T HN 0.410 nan 8.240 nan 0.000 0.550 41 P HA 0.148 nan 4.420 nan 0.000 0.258 41 P C 0.293 177.407 177.300 -0.310 0.000 1.403 41 P CA 0.227 63.199 63.100 -0.213 0.000 0.826 41 P CB -0.340 31.112 31.700 -0.414 0.000 1.414 42 F N 0.142 120.140 119.950 0.081 0.000 2.776 42 F HA 0.057 4.584 4.527 -0.000 0.000 0.300 42 F C 1.829 177.685 175.800 0.094 0.000 1.116 42 F CA 0.070 58.117 58.000 0.078 0.000 1.375 42 F CB -1.053 37.988 39.000 0.068 0.000 1.109 42 F HN -0.091 nan 8.300 nan 0.000 0.585 43 T N -3.004 111.689 114.554 0.231 0.000 2.766 43 T HA 0.068 4.417 4.350 -0.000 0.000 0.295 43 T C 1.483 176.294 174.700 0.185 0.000 1.024 43 T CA -0.072 62.161 62.100 0.222 0.000 1.018 43 T CB 1.063 70.034 68.868 0.172 0.000 1.002 43 T HN 0.051 nan 8.240 nan 0.000 0.532 44 T N 1.181 115.870 114.554 0.225 0.000 2.746 44 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 44 T C 2.208 176.931 174.700 0.038 0.000 1.039 44 T CA 1.853 64.022 62.100 0.116 0.000 1.142 44 T CB -0.977 67.927 68.868 0.059 0.000 0.866 44 T HN 0.810 nan 8.240 nan 0.000 0.444 45 T N 2.392 116.980 114.554 0.058 0.000 2.649 45 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 45 T C 1.639 176.335 174.700 -0.007 0.000 1.036 45 T CA 1.532 63.646 62.100 0.023 0.000 1.157 45 T CB -0.624 68.274 68.868 0.051 0.000 0.861 45 T HN 0.438 nan 8.240 nan 0.000 0.445 46 D N 0.486 120.884 120.400 -0.002 0.000 2.228 46 D HA -0.078 4.561 4.640 -0.000 0.000 0.203 46 D C 1.800 178.021 176.300 -0.132 0.000 0.988 46 D CA 0.915 54.877 54.000 -0.064 0.000 0.864 46 D CB -0.037 40.715 40.800 -0.081 0.000 0.928 46 D HN 0.316 nan 8.370 nan 0.000 0.469 47 V N 0.583 120.430 119.914 -0.112 0.000 3.650 47 V HA 0.155 4.275 4.120 -0.000 0.000 0.271 47 V C 1.107 177.131 176.094 -0.116 0.000 1.281 47 V CA -0.013 62.199 62.300 -0.146 0.000 1.120 47 V CB -0.171 31.594 31.823 -0.096 0.000 0.856 47 V HN 0.070 nan 8.190 nan 0.000 0.443 48 A N 0.629 123.388 122.820 -0.102 0.000 2.520 48 A HA 0.450 4.770 4.320 -0.000 0.000 0.235 48 A C 1.813 179.330 177.584 -0.113 0.000 1.065 48 A CA 0.615 52.585 52.037 -0.112 0.000 0.764 48 A CB 0.205 19.141 19.000 -0.107 0.000 1.002 48 A HN 0.575 nan 8.150 nan 0.000 0.502 49 A N 1.448 124.188 122.820 -0.133 0.000 2.076 49 A HA 0.297 4.616 4.320 -0.000 0.000 0.220 49 A C 2.020 179.525 177.584 -0.132 0.000 1.160 49 A CA 1.839 53.803 52.037 -0.122 0.000 0.653 49 A CB -1.012 17.839 19.000 -0.249 0.000 0.801 49 A HN 2.804 nan 8.150 nan 0.000 0.455 50 G N -2.603 106.112 108.800 -0.142 0.000 2.137 50 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.237 50 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.237 50 G C -0.138 174.691 174.900 -0.118 0.000 1.002 50 G CA 0.343 45.373 45.100 -0.117 0.000 0.702 50 G HN 1.147 nan 8.290 nan 0.000 0.515 51 L N -0.705 120.419 121.223 -0.166 0.000 2.334 51 L HA 0.867 5.207 4.340 -0.000 0.000 0.273 51 L C -0.275 176.534 176.870 -0.102 0.000 1.013 51 L CA -2.223 52.520 54.840 -0.162 0.000 0.816 51 L CB 1.200 43.069 42.059 -0.317 0.000 1.278 51 L HN 0.201 nan 8.230 nan 0.000 0.431 52 W N 5.993 127.184 121.300 -0.182 0.000 2.387 52 W HA 0.564 5.224 4.660 -0.000 0.000 0.310 52 W C -0.595 175.758 176.519 -0.277 0.000 1.181 52 W CA 0.072 57.339 57.345 -0.130 0.000 1.333 52 W CB 0.318 29.796 29.460 0.029 0.000 1.286 52 W HN 0.682 nan 8.180 nan 0.000 0.455 53 Q N 8.144 127.510 119.800 -0.723 0.000 2.597 53 Q HA 0.192 4.531 4.340 -0.000 0.000 0.227 53 Q C -2.671 172.791 176.000 -0.896 0.000 0.803 53 Q CA -1.301 53.966 55.803 -0.894 0.000 1.030 53 Q CB 1.505 29.911 28.738 -0.553 0.000 1.559 53 Q HN 0.144 nan 8.270 nan 0.000 0.481 54 P HA 0.096 nan 4.420 nan 0.000 0.274 54 P C -0.686 176.508 177.300 -0.175 0.000 1.246 54 P CA -0.087 62.574 63.100 -0.732 0.000 0.795 54 P CB 0.398 31.650 31.700 -0.746 0.000 1.006 55 Y N -0.399 119.999 120.300 0.162 0.000 2.469 55 Y HA -0.032 4.518 4.550 -0.000 0.000 0.353 55 Y C 2.469 178.696 175.900 0.545 0.000 1.269 55 Y CA 0.515 58.804 58.100 0.315 0.000 1.504 55 Y CB -1.018 37.595 38.460 0.255 0.000 1.369 55 Y HN 0.441 nan 8.280 nan 0.000 0.654 56 T N -2.936 112.002 114.554 0.641 0.000 2.851 56 T HA 0.006 4.356 4.350 -0.000 0.000 0.262 56 T C 0.645 175.571 174.700 0.375 0.000 1.043 56 T CA 0.589 63.015 62.100 0.543 0.000 1.140 56 T CB -0.727 68.386 68.868 0.409 0.000 0.872 56 T HN 0.464 nan 8.240 nan 0.000 0.446 57 S N 1.582 117.457 115.700 0.293 0.000 2.579 57 S HA 0.288 4.758 4.470 -0.000 0.000 0.275 57 S C -0.015 174.729 174.600 0.240 0.000 1.345 57 S CA -0.794 57.519 58.200 0.188 0.000 1.031 57 S CB 0.744 64.000 63.200 0.094 0.000 0.892 57 S HN 0.576 nan 8.310 nan 0.000 0.529 58 E N 2.116 122.370 120.200 0.090 0.000 2.418 58 E HA 0.175 4.525 4.350 -0.000 0.000 0.261 58 E C -1.970 174.555 176.600 -0.124 0.000 1.070 58 E CA -1.267 55.078 56.400 -0.090 0.000 0.931 58 E CB 0.203 29.826 29.700 -0.128 0.000 0.954 58 E HN 0.418 nan 8.360 nan 0.000 0.439 59 P HA 0.055 nan 4.420 nan 0.000 0.274 59 P C -0.297 176.925 177.300 -0.130 0.000 1.231 59 P CA -0.123 62.858 63.100 -0.199 0.000 0.790 59 P CB 1.574 33.074 31.700 -0.334 0.000 0.951 60 S N 0.453 116.119 115.700 -0.056 0.000 2.336 60 S HA -0.062 4.408 4.470 -0.000 0.000 0.216 60 S C 1.055 175.608 174.600 -0.078 0.000 1.032 60 S CA 0.734 58.908 58.200 -0.044 0.000 0.973 60 S CB -0.544 62.658 63.200 0.003 0.000 0.888 60 S HN 0.626 nan 8.310 nan 0.000 0.455 61 N N 1.987 120.638 118.700 -0.082 0.000 2.488 61 N HA 0.143 4.882 4.740 -0.000 0.000 0.274 61 N C -2.023 173.366 175.510 -0.202 0.000 1.111 61 N CA -1.899 51.075 53.050 -0.127 0.000 0.974 61 N CB 1.394 39.810 38.487 -0.119 0.000 1.089 61 N HN 0.034 nan 8.380 nan 0.000 0.465 62 P HA -0.096 nan 4.420 nan 0.000 0.222 62 P C 0.520 177.625 177.300 -0.325 0.000 1.153 62 P CA 1.092 64.048 63.100 -0.240 0.000 0.798 62 P CB 0.400 31.989 31.700 -0.184 0.000 0.796 63 Q N 0.411 119.951 119.800 -0.433 0.000 2.297 63 Q HA -0.185 4.154 4.340 -0.000 0.000 0.208 63 Q C 1.982 177.426 176.000 -0.926 0.000 0.981 63 Q CA 1.179 56.544 55.803 -0.730 0.000 0.876 63 Q CB -0.557 27.491 28.738 -1.150 0.000 0.921 63 Q HN 0.461 nan 8.270 nan 0.000 0.446 64 E N 1.052 120.884 120.200 -0.613 0.000 2.085 64 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 64 E C 2.022 178.559 176.600 -0.105 0.000 0.994 64 E CA 1.088 57.312 56.400 -0.293 0.000 0.801 64 E CB -0.194 29.449 29.700 -0.094 0.000 0.743 64 E HN 0.424 nan 8.360 nan 0.000 0.453 65 A N 1.383 124.132 122.820 -0.119 0.000 2.070 65 A HA -0.198 4.121 4.320 -0.000 0.000 0.220 65 A C 1.719 179.386 177.584 0.139 0.000 1.159 65 A CA 1.320 53.438 52.037 0.135 0.000 0.656 65 A CB -0.321 18.700 19.000 0.034 0.000 0.800 65 A HN 0.134 nan 8.150 nan 0.000 0.453 66 N N -0.827 117.849 118.700 -0.040 0.000 2.173 66 N HA -0.117 4.623 4.740 -0.000 0.000 0.184 66 N C 1.432 177.073 175.510 0.219 0.000 1.025 66 N CA 1.152 54.225 53.050 0.038 0.000 0.852 66 N CB -0.475 37.977 38.487 -0.058 0.000 0.998 66 N HN 0.658 nan 8.380 nan 0.000 0.427 67 W N 2.378 123.751 121.300 0.122 0.000 2.321 67 W HA -0.054 4.606 4.660 -0.000 0.000 0.306 67 W C 1.965 178.608 176.519 0.206 0.000 1.217 67 W CA 0.588 58.012 57.345 0.133 0.000 1.257 67 W CB -1.324 28.200 29.460 0.106 0.000 1.145 67 W HN 0.151 nan 8.180 nan 0.000 0.509 68 N N 0.062 119.028 118.700 0.444 0.000 2.058 68 N HA -0.203 4.537 4.740 -0.000 0.000 0.191 68 N C 1.739 177.615 175.510 0.610 0.000 1.037 68 N CA 1.813 55.139 53.050 0.460 0.000 0.848 68 N CB -1.048 37.620 38.487 0.301 0.000 1.021 68 N HN 0.311 nan 8.380 nan 0.000 0.422 69 Q N 0.859 120.924 119.800 0.442 0.000 2.030 69 Q HA -0.191 4.149 4.340 -0.000 0.000 0.204 69 Q C 1.945 178.154 176.000 0.349 0.000 0.986 69 Q CA 1.700 57.713 55.803 0.349 0.000 0.843 69 Q CB 0.002 28.880 28.738 0.233 0.000 0.904 69 Q HN 0.472 nan 8.270 nan 0.000 0.420 70 Q N -0.798 119.207 119.800 0.341 0.000 2.112 70 Q HA -0.186 4.154 4.340 -0.000 0.000 0.206 70 Q C 2.152 178.390 176.000 0.396 0.000 0.987 70 Q CA 1.864 57.871 55.803 0.340 0.000 0.858 70 Q CB -0.359 28.584 28.738 0.341 0.000 0.905 70 Q HN 0.378 nan 8.270 nan 0.000 0.420 71 T N 1.112 115.934 114.554 0.448 0.000 2.684 71 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 71 T C 1.383 176.313 174.700 0.382 0.000 1.036 71 T CA 1.267 63.636 62.100 0.448 0.000 1.148 71 T CB -0.417 68.747 68.868 0.493 0.000 0.863 71 T HN 0.257 nan 8.240 nan 0.000 0.436 72 F N 2.640 122.691 119.950 0.167 0.000 2.216 72 F HA -0.133 4.393 4.527 -0.000 0.000 0.300 72 F C 2.031 177.720 175.800 -0.185 0.000 1.085 72 F CA 1.019 58.823 58.000 -0.327 0.000 1.326 72 F CB -0.251 38.293 39.000 -0.759 0.000 1.027 72 F HN 0.097 nan 8.300 nan 0.000 0.497 73 N N -0.661 118.113 118.700 0.124 0.000 2.171 73 N HA -0.216 4.524 4.740 -0.000 0.000 0.184 73 N C 1.766 177.240 175.510 -0.061 0.000 1.021 73 N CA 1.432 54.494 53.050 0.020 0.000 0.854 73 N CB -1.135 37.426 38.487 0.122 0.000 0.994 73 N HN 0.437 nan 8.380 nan 0.000 0.426 74 Y N 2.071 122.305 120.300 -0.110 0.000 2.128 74 Y HA -0.114 4.435 4.550 -0.000 0.000 0.284 74 Y C 2.106 177.885 175.900 -0.202 0.000 1.154 74 Y CA 1.364 59.343 58.100 -0.202 0.000 1.149 74 Y CB -0.549 37.704 38.460 -0.345 0.000 0.976 74 Y HN -0.045 nan 8.280 nan 0.000 0.505 75 L N -0.478 120.617 121.223 -0.213 0.000 1.994 75 L HA -0.262 4.078 4.340 -0.000 0.000 0.208 75 L C 2.672 179.277 176.870 -0.442 0.000 1.071 75 L CA 1.507 56.112 54.840 -0.391 0.000 0.745 75 L CB -0.920 40.924 42.059 -0.358 0.000 0.892 75 L HN 0.315 nan 8.230 nan 0.000 0.431 76 L N 0.200 121.071 121.223 -0.588 0.000 2.051 76 L HA -0.304 4.036 4.340 -0.000 0.000 0.214 76 L C 2.952 179.605 176.870 -0.361 0.000 1.076 76 L CA 2.122 56.642 54.840 -0.534 0.000 0.758 76 L CB -0.354 41.375 42.059 -0.550 0.000 0.890 76 L HN 0.524 nan 8.230 nan 0.000 0.433 77 S N -1.617 113.864 115.700 -0.366 0.000 2.402 77 S HA -0.297 4.173 4.470 -0.000 0.000 0.233 77 S C 1.590 175.919 174.600 -0.452 0.000 1.030 77 S CA 1.766 59.737 58.200 -0.381 0.000 1.003 77 S CB -0.762 62.163 63.200 -0.458 0.000 0.813 77 S HN 0.624 nan 8.310 nan 0.000 0.477 78 H N 0.464 119.298 119.070 -0.393 0.000 2.470 78 H HA 0.315 4.871 4.556 -0.000 0.000 0.289 78 H C 0.317 175.477 175.328 -0.280 0.000 1.033 78 H CA 0.531 56.362 56.048 -0.361 0.000 1.331 78 H CB -0.046 29.419 29.762 -0.496 0.000 1.414 78 H HN 0.315 nan 8.280 nan 0.000 0.545 79 I N 1.463 121.927 120.570 -0.177 0.000 2.671 79 I HA 0.009 4.179 4.170 -0.000 0.000 0.285 79 I C 1.340 177.379 176.117 -0.131 0.000 1.148 79 I CA 1.156 62.360 61.300 -0.161 0.000 1.386 79 I CB -0.022 37.866 38.000 -0.187 0.000 1.406 79 I HN 0.628 nan 8.210 nan 0.000 0.540 80 G N 4.661 113.400 108.800 -0.101 0.000 3.211 80 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.202 80 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.202 80 G C 0.398 175.259 174.900 -0.063 0.000 1.035 80 G CA 0.151 45.204 45.100 -0.079 0.000 0.846 80 G HN 0.639 nan 8.290 nan 0.000 0.464 81 S N 1.340 117.001 115.700 -0.066 0.000 2.603 81 S HA 0.567 5.037 4.470 -0.000 0.000 0.268 81 S C -0.513 174.062 174.600 -0.041 0.000 1.317 81 S CA -0.033 58.142 58.200 -0.042 0.000 1.012 81 S CB 1.657 64.842 63.200 -0.026 0.000 0.926 81 S HN 0.014 nan 8.310 nan 0.000 0.539 82 P HA 0.047 nan 4.420 nan 0.000 0.219 82 P C 0.664 177.949 177.300 -0.025 0.000 1.150 82 P CA 0.836 63.925 63.100 -0.019 0.000 0.814 82 P CB 0.003 31.702 31.700 -0.001 0.000 0.787 83 N N -0.447 118.242 118.700 -0.018 0.000 2.467 83 N HA 0.029 4.769 4.740 -0.000 0.000 0.184 83 N C 1.559 176.990 175.510 -0.132 0.000 1.106 83 N CA 0.680 53.713 53.050 -0.028 0.000 0.892 83 N CB -0.273 38.244 38.487 0.049 0.000 0.969 83 N HN 0.050 nan 8.380 nan 0.000 0.454 84 A N 1.411 124.139 122.820 -0.153 0.000 1.927 84 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 84 A C 2.306 179.746 177.584 -0.239 0.000 1.185 84 A CA 2.087 53.981 52.037 -0.237 0.000 0.639 84 A CB -0.579 18.311 19.000 -0.184 0.000 0.820 84 A HN 0.328 nan 8.150 nan 0.000 0.451 85 A N -0.782 121.946 122.820 -0.153 0.000 2.123 85 A HA -0.032 4.288 4.320 -0.000 0.000 0.214 85 A C 1.747 179.259 177.584 -0.120 0.000 1.152 85 A CA 1.060 53.017 52.037 -0.133 0.000 0.728 85 A CB -0.403 18.546 19.000 -0.085 0.000 0.814 85 A HN 0.543 nan 8.150 nan 0.000 0.464 86 N N -0.098 118.539 118.700 -0.106 0.000 2.396 86 N HA -0.036 4.704 4.740 -0.000 0.000 0.180 86 N C 1.446 176.886 175.510 -0.118 0.000 1.028 86 N CA 1.077 54.102 53.050 -0.041 0.000 0.893 86 N CB -0.272 38.241 38.487 0.044 0.000 0.967 86 N HN 0.535 nan 8.380 nan 0.000 0.440 87 M N -0.867 118.495 119.600 -0.396 0.000 2.558 87 M HA 0.101 4.581 4.480 -0.000 0.000 0.255 87 M C 0.854 176.965 176.300 -0.315 0.000 1.113 87 M CA 0.543 55.420 55.300 -0.706 0.000 1.097 87 M CB 0.322 32.255 32.600 -1.111 0.000 1.426 87 M HN 0.201 nan 8.290 nan 0.000 0.488 88 G N 1.459 110.119 108.800 -0.233 0.000 2.138 88 G HA2 -0.172 3.787 3.960 -0.000 0.000 0.193 88 G HA3 -0.172 3.787 3.960 -0.000 0.000 0.193 88 G C -0.206 174.559 174.900 -0.225 0.000 0.998 88 G CA -0.495 44.507 45.100 -0.164 0.000 0.668 88 G HN 0.354 nan 8.290 nan 0.000 0.516 89 L N 1.330 122.386 121.223 -0.279 0.000 2.322 89 L HA 0.837 5.176 4.340 -0.000 0.000 0.279 89 L C 0.633 177.390 176.870 -0.189 0.000 1.036 89 L CA 0.160 54.840 54.840 -0.268 0.000 0.807 89 L CB 2.009 43.860 42.059 -0.347 0.000 1.226 89 L HN 0.523 nan 8.230 nan 0.000 0.433 90 T N 0.665 115.127 114.554 -0.152 0.000 2.893 90 T HA 0.397 4.746 4.350 -0.000 0.000 0.337 90 T C -2.999 171.654 174.700 -0.079 0.000 1.587 90 T CA -1.428 60.607 62.100 -0.109 0.000 1.066 90 T CB 1.873 70.695 68.868 -0.075 0.000 1.414 90 T HN 0.112 nan 8.240 nan 0.000 0.488 91 P HA 0.593 nan 4.420 nan 0.000 0.278 91 P C -0.971 176.337 177.300 0.012 0.000 1.238 91 P CA -0.481 62.602 63.100 -0.028 0.000 0.794 91 P CB 0.936 32.618 31.700 -0.031 0.000 0.955 92 V N 0.604 120.554 119.914 0.060 0.000 3.012 92 V HA 0.538 4.658 4.120 -0.000 0.000 0.307 92 V C -0.392 175.756 176.094 0.090 0.000 1.166 92 V CA -0.668 61.685 62.300 0.088 0.000 0.974 92 V CB 2.144 34.086 31.823 0.198 0.000 1.040 92 V HN 0.352 nan 8.190 nan 0.000 0.428 93 S N 0.497 116.149 115.700 -0.081 0.000 2.648 93 S HA 1.021 5.490 4.470 -0.000 0.000 0.305 93 S C 0.186 174.157 174.600 -1.048 0.000 1.094 93 S CA -0.005 57.967 58.200 -0.380 0.000 0.983 93 S CB 1.977 65.046 63.200 -0.218 0.000 1.101 93 S HN 1.596 nan 8.310 nan 0.000 0.514 94 G N 0.163 107.825 108.800 -1.897 0.000 2.342 94 G HA2 0.501 4.461 3.960 -0.000 0.000 0.297 94 G HA3 0.501 4.461 3.960 -0.000 0.000 0.297 94 G C -2.418 171.406 174.900 -1.794 0.000 1.313 94 G CA -0.715 42.970 45.100 -2.359 0.000 0.830 94 G HN 0.472 nan 8.290 nan 0.000 0.506 95 Y N 0.070 119.979 120.300 -0.651 0.000 2.496 95 Y HA 0.644 5.194 4.550 -0.000 0.000 0.331 95 Y C 0.528 176.450 175.900 0.037 0.000 1.140 95 Y CA -0.980 57.010 58.100 -0.183 0.000 1.166 95 Y CB 1.974 40.281 38.460 -0.256 0.000 1.249 95 Y HN 0.278 nan 8.280 nan 0.000 0.479 96 N N 2.523 121.288 118.700 0.109 0.000 2.504 96 N HA 0.393 5.132 4.740 -0.000 0.000 0.280 96 N C -1.628 173.598 175.510 -0.473 0.000 1.052 96 N CA -0.348 52.644 53.050 -0.096 0.000 0.887 96 N CB 1.650 40.155 38.487 0.029 0.000 1.323 96 N HN 0.485 nan 8.380 nan 0.000 0.509 97 L N 2.215 123.052 121.223 -0.643 0.000 2.360 97 L HA 0.653 4.993 4.340 -0.000 0.000 0.271 97 L C -0.707 175.683 176.870 -0.800 0.000 1.057 97 L CA -0.523 53.899 54.840 -0.697 0.000 0.803 97 L CB 0.670 42.117 42.059 -1.019 0.000 1.207 97 L HN 0.314 nan 8.230 nan 0.000 0.445 98 F N -0.322 119.659 119.950 0.052 0.000 2.662 98 F HA 0.458 4.985 4.527 -0.000 0.000 0.312 98 F C 0.778 176.768 175.800 0.316 0.000 1.113 98 F CA -0.839 57.274 58.000 0.189 0.000 0.951 98 F CB 1.740 40.781 39.000 0.068 0.000 1.344 98 F HN 0.258 nan 8.300 nan 0.000 0.462 99 R N -0.033 120.732 120.500 0.443 0.000 2.265 99 R HA 0.136 4.476 4.340 -0.000 0.000 0.194 99 R C -0.441 175.941 176.300 0.137 0.000 0.931 99 R CA 0.415 56.659 56.100 0.239 0.000 1.032 99 R CB 0.413 30.786 30.300 0.122 0.000 0.980 99 R HN 0.779 nan 8.270 nan 0.000 0.497 100 E N -0.366 119.876 120.200 0.070 0.000 2.416 100 E HA 0.609 4.959 4.350 -0.000 0.000 0.273 100 E C -1.362 175.009 176.600 -0.381 0.000 0.935 100 E CA -1.015 55.336 56.400 -0.082 0.000 0.784 100 E CB 1.405 31.052 29.700 -0.089 0.000 1.301 100 E HN -0.074 nan 8.360 nan 0.000 0.454 101 A N 0.900 123.392 122.820 -0.548 0.000 2.386 101 A HA 0.544 4.864 4.320 -0.000 0.000 0.246 101 A C -0.301 176.690 177.584 -0.989 0.000 1.089 101 A CA -0.299 50.928 52.037 -1.351 0.000 0.790 101 A CB 0.553 19.166 19.000 -0.645 0.000 1.042 101 A HN 0.378 nan 8.150 nan 0.000 0.497 102 V N 1.526 120.780 119.914 -1.100 0.000 3.077 102 V HA 0.376 4.495 4.120 -0.000 0.000 0.299 102 V C -2.556 173.485 176.094 -0.089 0.000 1.276 102 V CA -1.110 60.873 62.300 -0.528 0.000 0.993 102 V CB 2.165 33.481 31.823 -0.845 0.000 1.076 102 V HN 0.909 nan 8.190 nan 0.000 0.434 103 P HA 0.157 nan 4.420 nan 0.000 0.266 103 P C -0.817 176.525 177.300 0.069 0.000 1.195 103 P CA -0.096 63.013 63.100 0.014 0.000 0.768 103 P CB 0.386 32.061 31.700 -0.042 0.000 0.838 104 D N 3.484 123.842 120.400 -0.071 0.000 2.443 104 D HA 0.087 4.727 4.640 -0.000 0.000 0.239 104 D C -1.742 174.184 176.300 -0.624 0.000 1.136 104 D CA -0.730 53.007 54.000 -0.437 0.000 0.879 104 D CB -0.553 39.953 40.800 -0.490 0.000 1.195 104 D HN 0.324 nan 8.370 nan 0.000 0.443 105 P HA -0.013 nan 4.420 nan 0.000 0.274 105 P C 0.497 177.213 177.300 -0.974 0.000 1.231 105 P CA -0.301 62.100 63.100 -1.166 0.000 0.790 105 P CB 0.375 30.573 31.700 -2.502 0.000 0.951 106 Y N 1.066 120.996 120.300 -0.616 0.000 2.333 106 Y HA -0.115 4.435 4.550 -0.000 0.000 0.290 106 Y C 1.901 177.633 175.900 -0.281 0.000 1.144 106 Y CA 0.538 58.427 58.100 -0.352 0.000 1.228 106 Y CB -1.416 36.965 38.460 -0.132 0.000 0.985 106 Y HN 0.408 nan 8.280 nan 0.000 0.542 107 W N 3.654 124.519 121.300 -0.724 0.000 3.204 107 W HA 0.141 4.801 4.660 -0.000 0.000 0.249 107 W C 1.508 177.774 176.519 -0.422 0.000 1.322 107 W CA 0.338 57.367 57.345 -0.525 0.000 1.593 107 W CB -0.576 28.556 29.460 -0.546 0.000 1.122 107 W HN 0.309 nan 8.180 nan 0.000 0.710 108 K N 1.407 121.363 120.400 -0.740 0.000 2.144 108 K HA -0.268 4.052 4.320 -0.000 0.000 0.209 108 K C 0.914 177.254 176.600 -0.434 0.000 1.047 108 K CA 2.374 58.047 56.287 -1.023 0.000 0.927 108 K CB -0.592 30.992 32.500 -1.527 0.000 0.716 108 K HN -0.074 nan 8.250 nan 0.000 0.454 109 D N 0.077 120.315 120.400 -0.269 0.000 2.339 109 D HA 0.073 4.713 4.640 -0.000 0.000 0.217 109 D C 1.685 177.918 176.300 -0.112 0.000 1.050 109 D CA 0.578 54.494 54.000 -0.140 0.000 0.856 109 D CB 0.199 40.937 40.800 -0.104 0.000 0.922 109 D HN 0.447 nan 8.370 nan 0.000 0.518 110 M N 0.340 119.860 119.600 -0.133 0.000 2.394 110 M HA 0.041 4.521 4.480 -0.000 0.000 0.266 110 M C 1.282 177.179 176.300 -0.671 0.000 1.098 110 M CA 0.441 55.556 55.300 -0.309 0.000 1.149 110 M CB -0.104 32.344 32.600 -0.253 0.000 1.369 110 M HN -0.199 nan 8.290 nan 0.000 0.450 111 V N 0.311 119.979 119.914 -0.410 0.000 3.083 111 V HA 0.362 4.482 4.120 -0.000 0.000 0.306 111 V C 0.113 176.163 176.094 -0.074 0.000 1.077 111 V CA -1.097 60.967 62.300 -0.394 0.000 1.073 111 V CB 0.736 32.563 31.823 0.007 0.000 1.081 111 V HN 0.198 nan 8.190 nan 0.000 0.474 112 L N 3.033 124.291 121.223 0.057 0.000 2.319 112 L HA 0.550 4.889 4.340 -0.000 0.000 0.280 112 L C 1.435 178.397 176.870 0.153 0.000 1.099 112 L CA 0.508 55.420 54.840 0.121 0.000 0.828 112 L CB 0.573 42.721 42.059 0.148 0.000 1.150 112 L HN 1.228 nan 8.230 nan 0.000 0.442 113 G N 2.939 111.828 108.800 0.148 0.000 2.179 113 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.257 113 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.257 113 G C 0.110 175.147 174.900 0.228 0.000 1.010 113 G CA -0.117 45.087 45.100 0.173 0.000 0.736 113 G HN 0.529 nan 8.290 nan 0.000 0.513 114 F N 1.737 121.737 119.950 0.083 0.000 2.629 114 F HA 0.461 4.988 4.527 -0.000 0.000 0.369 114 F C 1.051 176.892 175.800 0.068 0.000 1.125 114 F CA 0.736 58.782 58.000 0.076 0.000 1.330 114 F CB 0.481 39.463 39.000 -0.030 0.000 1.071 114 F HN 0.651 nan 8.300 nan 0.000 0.595 115 R N 3.482 123.680 120.500 -0.504 0.000 2.709 115 R HA 0.389 4.729 4.340 -0.000 0.000 0.270 115 R C -1.816 174.266 176.300 -0.363 0.000 1.038 115 R CA -1.328 54.619 56.100 -0.254 0.000 0.872 115 R CB 0.912 31.175 30.300 -0.062 0.000 1.259 115 R HN 0.474 nan 8.270 nan 0.000 0.473 116 K N 1.682 121.998 120.400 -0.141 0.000 2.218 116 K HA 0.317 4.637 4.320 -0.000 0.000 0.276 116 K C -0.174 176.399 176.600 -0.046 0.000 1.022 116 K CA -0.517 55.734 56.287 -0.060 0.000 0.946 116 K CB 0.746 33.234 32.500 -0.020 0.000 1.000 116 K HN 0.319 nan 8.250 nan 0.000 0.468 117 L N 1.716 122.922 121.223 -0.027 0.000 2.436 117 L HA 0.155 4.495 4.340 -0.000 0.000 0.265 117 L C 1.142 178.011 176.870 -0.002 0.000 1.168 117 L CA -0.460 54.397 54.840 0.027 0.000 0.815 117 L CB 0.733 42.851 42.059 0.099 0.000 1.109 117 L HN 0.768 nan 8.230 nan 0.000 0.462 118 T N -1.346 113.220 114.554 0.021 0.000 2.847 118 T HA 0.296 4.646 4.350 -0.000 0.000 0.279 118 T C -1.924 172.808 174.700 0.052 0.000 0.984 118 T CA -1.672 60.441 62.100 0.022 0.000 0.988 118 T CB 1.507 70.382 68.868 0.012 0.000 1.040 118 T HN 0.339 nan 8.240 nan 0.000 0.528 119 P HA 0.011 nan 4.420 nan 0.000 0.215 119 P C 1.775 179.114 177.300 0.065 0.000 1.157 119 P CA 0.936 64.072 63.100 0.061 0.000 0.863 119 P CB 0.054 31.782 31.700 0.047 0.000 0.787 120 R N 0.019 120.545 120.500 0.044 0.000 2.103 120 R HA -0.172 4.168 4.340 -0.000 0.000 0.242 120 R C 2.229 178.557 176.300 0.047 0.000 1.142 120 R CA 1.495 57.614 56.100 0.031 0.000 0.960 120 R CB -0.591 29.718 30.300 0.015 0.000 0.858 120 R HN 0.380 nan 8.270 nan 0.000 0.439 121 E N 0.563 120.814 120.200 0.084 0.000 2.031 121 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 121 E C 2.121 178.874 176.600 0.256 0.000 0.994 121 E CA 1.029 57.524 56.400 0.159 0.000 0.800 121 E CB -0.159 29.664 29.700 0.205 0.000 0.752 121 E HN 0.295 nan 8.360 nan 0.000 0.447 122 L N 1.402 122.767 121.223 0.237 0.000 2.187 122 L HA -0.201 4.139 4.340 -0.000 0.000 0.213 122 L C 1.792 178.821 176.870 0.264 0.000 1.100 122 L CA 0.735 55.758 54.840 0.306 0.000 0.765 122 L CB -0.296 41.873 42.059 0.184 0.000 0.904 122 L HN 0.067 nan 8.230 nan 0.000 0.437 123 D N -0.264 120.209 120.400 0.121 0.000 2.264 123 D HA -0.164 4.476 4.640 -0.000 0.000 0.208 123 D C 2.177 178.452 176.300 -0.040 0.000 0.966 123 D CA 1.084 55.114 54.000 0.050 0.000 0.864 123 D CB -0.049 40.761 40.800 0.017 0.000 0.933 123 D HN 0.378 nan 8.370 nan 0.000 0.499 124 M N -0.605 118.896 119.600 -0.165 0.000 2.539 124 M HA -0.065 4.414 4.480 -0.000 0.000 0.261 124 M C -0.297 175.530 176.300 -0.788 0.000 1.069 124 M CA 0.916 55.853 55.300 -0.605 0.000 1.081 124 M CB 0.054 32.008 32.600 -1.077 0.000 1.412 124 M HN -0.147 nan 8.290 nan 0.000 0.482 125 F N -1.649 118.290 119.950 -0.019 0.000 2.659 125 F HA 0.364 4.891 4.527 -0.000 0.000 0.342 125 F C -2.234 173.619 175.800 0.087 0.000 1.168 125 F CA -2.062 55.957 58.000 0.032 0.000 1.003 125 F CB 0.695 39.711 39.000 0.027 0.000 1.267 125 F HN -0.278 nan 8.300 nan 0.000 0.463 126 P HA 0.051 nan 4.420 nan 0.000 0.249 126 P C 0.487 177.842 177.300 0.093 0.000 1.229 126 P CA 0.815 63.990 63.100 0.126 0.000 0.788 126 P CB 0.395 32.129 31.700 0.056 0.000 1.072 127 D N -2.305 118.166 120.400 0.119 0.000 2.301 127 D HA 0.024 4.664 4.640 -0.000 0.000 0.206 127 D C 0.432 176.511 176.300 -0.368 0.000 0.979 127 D CA 0.687 54.601 54.000 -0.144 0.000 0.874 127 D CB -0.086 40.562 40.800 -0.254 0.000 0.968 127 D HN 0.190 nan 8.370 nan 0.000 0.510 128 Y N 0.042 120.391 120.300 0.082 0.000 2.374 128 Y HA 0.401 4.951 4.550 -0.000 0.000 0.322 128 Y C 1.600 177.563 175.900 0.104 0.000 1.275 128 Y CA -0.428 57.718 58.100 0.077 0.000 1.307 128 Y CB 1.106 39.578 38.460 0.020 0.000 1.282 128 Y HN -0.356 nan 8.280 nan 0.000 0.509 129 R N 0.202 120.880 120.500 0.297 0.000 2.531 129 R HA 0.193 4.533 4.340 -0.000 0.000 0.316 129 R C -1.425 175.068 176.300 0.320 0.000 0.955 129 R CA -0.160 56.086 56.100 0.242 0.000 1.120 129 R CB 0.825 31.231 30.300 0.178 0.000 1.361 129 R HN 0.656 nan 8.270 nan 0.000 0.534 130 Y N -0.569 119.840 120.300 0.181 0.000 2.620 130 Y HA 0.484 5.034 4.550 -0.000 0.000 0.331 130 Y C -1.101 174.915 175.900 0.192 0.000 1.173 130 Y CA -0.532 57.668 58.100 0.166 0.000 1.076 130 Y CB 1.694 40.239 38.460 0.142 0.000 1.336 130 Y HN 0.073 nan 8.280 nan 0.000 0.459 131 G N 1.515 110.139 108.800 -0.294 0.000 2.320 131 G HA2 0.416 4.376 3.960 -0.000 0.000 0.296 131 G HA3 0.416 4.376 3.960 -0.000 0.000 0.296 131 G C -2.396 172.470 174.900 -0.057 0.000 1.306 131 G CA -0.829 44.232 45.100 -0.066 0.000 0.836 131 G HN 0.534 nan 8.290 nan 0.000 0.517 132 W N -1.166 120.179 121.300 0.075 0.000 2.929 132 W HA 0.839 5.499 4.660 -0.000 0.000 0.345 132 W C -1.233 175.246 176.519 -0.067 0.000 1.151 132 W CA -1.702 55.570 57.345 -0.121 0.000 1.111 132 W CB 1.512 30.883 29.460 -0.148 0.000 1.449 132 W HN 0.492 nan 8.180 nan 0.000 0.572 133 F N 2.195 122.069 119.950 -0.128 0.000 2.581 133 F HA 0.516 5.043 4.527 -0.000 0.000 0.311 133 F C -0.866 174.816 175.800 -0.196 0.000 1.113 133 F CA -0.699 57.174 58.000 -0.211 0.000 0.935 133 F CB 1.393 40.239 39.000 -0.256 0.000 1.232 133 F HN 0.532 nan 8.300 nan 0.000 0.445 134 N N 0.934 119.224 118.700 -0.683 0.000 3.322 134 N HA 0.445 5.184 4.740 -0.000 0.000 0.233 134 N C -1.962 173.357 175.510 -0.318 0.000 1.399 134 N CA -1.055 51.903 53.050 -0.154 0.000 0.894 134 N CB 1.939 40.559 38.487 0.222 0.000 1.440 134 N HN 0.534 nan 8.380 nan 0.000 0.503 135 T N -0.998 113.555 114.554 -0.002 0.000 2.918 135 T HA 0.772 5.122 4.350 -0.000 0.000 0.286 135 T C -0.598 174.203 174.700 0.169 0.000 1.026 135 T CA -0.009 62.114 62.100 0.038 0.000 1.031 135 T CB 1.367 70.275 68.868 0.066 0.000 1.046 135 T HN 0.736 nan 8.240 nan 0.000 0.479 136 S N 2.503 118.332 115.700 0.215 0.000 3.287 136 S HA 0.751 5.221 4.470 -0.000 0.000 0.324 136 S C -1.915 172.780 174.600 0.157 0.000 1.205 136 S CA -0.798 57.557 58.200 0.259 0.000 1.020 136 S CB 0.392 63.755 63.200 0.273 0.000 1.398 136 S HN 0.755 nan 8.310 nan 0.000 0.679 137 L N 1.574 122.878 121.223 0.135 0.000 2.388 137 L HA 0.642 4.981 4.340 -0.000 0.000 0.264 137 L C -1.001 175.879 176.870 0.017 0.000 0.998 137 L CA -0.754 54.090 54.840 0.008 0.000 0.817 137 L CB 1.880 43.860 42.059 -0.131 0.000 1.338 137 L HN 0.576 nan 8.230 nan 0.000 0.414 138 I N 3.084 123.632 120.570 -0.037 0.000 2.359 138 I HA 0.322 4.492 4.170 -0.000 0.000 0.294 138 I C -1.001 175.049 176.117 -0.112 0.000 0.987 138 I CA -0.589 60.678 61.300 -0.055 0.000 1.225 138 I CB 1.980 39.949 38.000 -0.052 0.000 1.366 138 I HN 0.282 nan 8.210 nan 0.000 0.466 139 L N 7.420 128.570 121.223 -0.120 0.000 2.427 139 L HA 0.370 4.710 4.340 -0.000 0.000 0.264 139 L C -0.361 176.413 176.870 -0.160 0.000 0.989 139 L CA -0.309 54.405 54.840 -0.210 0.000 0.865 139 L CB 1.427 43.339 42.059 -0.246 0.000 1.209 139 L HN 0.570 nan 8.230 nan 0.000 0.430 140 E N 2.954 123.074 120.200 -0.134 0.000 2.290 140 E HA 0.399 4.749 4.350 -0.000 0.000 0.277 140 E C 1.043 177.628 176.600 -0.025 0.000 1.035 140 E CA 0.506 56.858 56.400 -0.080 0.000 0.873 140 E CB 1.198 30.856 29.700 -0.070 0.000 1.029 140 E HN 0.817 nan 8.360 nan 0.000 0.419 141 G N 5.124 113.910 108.800 -0.023 0.000 2.679 141 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.217 141 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.217 141 G C 1.456 176.386 174.900 0.051 0.000 1.267 141 G CA 0.747 45.860 45.100 0.020 0.000 0.799 141 G HN 0.542 nan 8.290 nan 0.000 0.606 142 R N 0.826 121.324 120.500 -0.003 0.000 2.122 142 R HA -0.110 4.230 4.340 -0.000 0.000 0.236 142 R C 2.547 178.873 176.300 0.043 0.000 1.129 142 R CA 2.206 58.306 56.100 -0.001 0.000 0.925 142 R CB -1.183 29.089 30.300 -0.047 0.000 0.850 142 R HN 0.483 nan 8.270 nan 0.000 0.431 143 K N -1.105 119.317 120.400 0.037 0.000 2.020 143 K HA -0.238 4.081 4.320 -0.000 0.000 0.212 143 K C 2.220 178.924 176.600 0.174 0.000 1.050 143 K CA 1.937 58.267 56.287 0.072 0.000 0.929 143 K CB -0.497 32.020 32.500 0.027 0.000 0.714 143 K HN 0.175 nan 8.250 nan 0.000 0.443 144 Y N 1.566 121.862 120.300 -0.005 0.000 2.165 144 Y HA -0.221 4.329 4.550 -0.000 0.000 0.286 144 Y C 1.795 177.781 175.900 0.144 0.000 1.155 144 Y CA 1.346 59.466 58.100 0.033 0.000 1.164 144 Y CB -0.417 38.010 38.460 -0.055 0.000 0.978 144 Y HN 0.057 nan 8.280 nan 0.000 0.513 145 L N -0.269 121.025 121.223 0.117 0.000 2.012 145 L HA -0.308 4.032 4.340 -0.000 0.000 0.210 145 L C 2.533 179.431 176.870 0.045 0.000 1.073 145 L CA 1.955 56.813 54.840 0.030 0.000 0.748 145 L CB -0.656 41.442 42.059 0.066 0.000 0.891 145 L HN 0.308 nan 8.230 nan 0.000 0.431 146 Q N -1.349 118.494 119.800 0.071 0.000 2.124 146 Q HA -0.266 4.074 4.340 -0.000 0.000 0.202 146 Q C 1.982 178.024 176.000 0.070 0.000 0.977 146 Q CA 1.906 57.731 55.803 0.037 0.000 0.850 146 Q CB -0.445 28.317 28.738 0.041 0.000 0.901 146 Q HN 0.552 nan 8.270 nan 0.000 0.429 147 W N 1.985 123.260 121.300 -0.043 0.000 2.332 147 W HA -0.176 4.484 4.660 -0.000 0.000 0.321 147 W C 1.853 178.331 176.519 -0.068 0.000 1.219 147 W CA 1.351 58.675 57.345 -0.034 0.000 1.277 147 W CB -0.422 29.056 29.460 0.032 0.000 1.161 147 W HN 0.001 nan 8.180 nan 0.000 0.476 148 L N -0.176 121.133 121.223 0.142 0.000 2.021 148 L HA -0.343 3.997 4.340 -0.000 0.000 0.215 148 L C 2.446 179.246 176.870 -0.116 0.000 1.074 148 L CA 2.132 56.936 54.840 -0.060 0.000 0.760 148 L CB -1.345 40.640 42.059 -0.123 0.000 0.889 148 L HN 0.014 nan 8.230 nan 0.000 0.433 149 T N -1.123 113.388 114.554 -0.071 0.000 2.652 149 T HA -0.282 4.068 4.350 -0.000 0.000 0.267 149 T C 1.764 176.334 174.700 -0.215 0.000 1.039 149 T CA 1.779 63.808 62.100 -0.117 0.000 1.153 149 T CB -0.185 68.545 68.868 -0.230 0.000 0.863 149 T HN 0.414 nan 8.240 nan 0.000 0.428 150 E N 0.398 120.446 120.200 -0.254 0.000 2.058 150 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 150 E C 2.432 178.852 176.600 -0.300 0.000 0.997 150 E CA 1.079 57.319 56.400 -0.267 0.000 0.801 150 E CB 0.033 29.582 29.700 -0.252 0.000 0.746 150 E HN 0.120 nan 8.360 nan 0.000 0.450 151 R N 0.473 120.704 120.500 -0.449 0.000 2.097 151 R HA -0.120 4.220 4.340 -0.000 0.000 0.236 151 R C 2.471 178.623 176.300 -0.247 0.000 1.135 151 R CA 1.416 57.253 56.100 -0.439 0.000 0.934 151 R CB -0.920 28.964 30.300 -0.693 0.000 0.846 151 R HN 0.269 nan 8.270 nan 0.000 0.431 152 L N -0.432 120.696 121.223 -0.157 0.000 2.042 152 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 152 L C 2.234 179.076 176.870 -0.046 0.000 1.076 152 L CA 1.803 56.596 54.840 -0.078 0.000 0.749 152 L CB -0.711 41.428 42.059 0.132 0.000 0.893 152 L HN 0.284 nan 8.230 nan 0.000 0.432 153 T N -0.294 114.244 114.554 -0.027 0.000 2.684 153 T HA -0.230 4.120 4.350 -0.000 0.000 0.267 153 T C 1.663 176.318 174.700 -0.075 0.000 1.036 153 T CA 1.824 63.900 62.100 -0.041 0.000 1.148 153 T CB -0.290 68.485 68.868 -0.155 0.000 0.863 153 T HN 0.605 nan 8.240 nan 0.000 0.436 154 E N 0.835 120.968 120.200 -0.111 0.000 2.265 154 E HA -0.114 4.236 4.350 -0.000 0.000 0.196 154 E C 2.120 178.677 176.600 -0.072 0.000 0.996 154 E CA 0.671 57.018 56.400 -0.088 0.000 0.832 154 E CB -0.136 29.504 29.700 -0.099 0.000 0.756 154 E HN 0.233 nan 8.360 nan 0.000 0.491 155 R N 0.122 120.544 120.500 -0.130 0.000 2.307 155 R HA 0.029 4.369 4.340 -0.000 0.000 0.199 155 R C 1.214 177.429 176.300 -0.141 0.000 1.000 155 R CA 0.862 56.851 56.100 -0.184 0.000 1.023 155 R CB 0.365 30.367 30.300 -0.497 0.000 0.908 155 R HN 0.527 nan 8.270 nan 0.000 0.473 156 G N 0.453 109.203 108.800 -0.083 0.000 2.175 156 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.244 156 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.244 156 G C 0.309 175.195 174.900 -0.024 0.000 0.982 156 G CA 0.156 45.242 45.100 -0.023 0.000 0.641 156 G HN 0.150 nan 8.290 nan 0.000 0.527 157 V N 1.208 121.080 119.914 -0.070 0.000 2.963 157 V HA 0.350 4.469 4.120 -0.000 0.000 0.306 157 V C 0.920 177.030 176.094 0.026 0.000 1.077 157 V CA 0.374 62.643 62.300 -0.053 0.000 1.124 157 V CB 1.290 33.027 31.823 -0.145 0.000 0.987 157 V HN 0.367 nan 8.190 nan 0.000 0.487 158 K N 2.828 123.237 120.400 0.015 0.000 2.118 158 K HA 0.621 4.941 4.320 -0.000 0.000 0.254 158 K C -1.366 175.189 176.600 -0.075 0.000 0.961 158 K CA -0.367 55.958 56.287 0.062 0.000 0.876 158 K CB 1.412 33.977 32.500 0.108 0.000 1.077 158 K HN 0.365 nan 8.250 nan 0.000 0.440 159 F N 1.263 120.959 119.950 -0.424 0.000 2.522 159 F HA 0.521 5.048 4.527 -0.000 0.000 0.324 159 F C -0.525 174.731 175.800 -0.908 0.000 1.077 159 F CA -0.791 57.012 58.000 -0.327 0.000 0.944 159 F CB 1.060 39.893 39.000 -0.279 0.000 1.175 159 F HN 0.301 nan 8.300 nan 0.000 0.468 160 F N 2.620 122.874 119.950 0.507 0.000 2.581 160 F HA 0.462 4.989 4.527 -0.000 0.000 0.311 160 F C -0.902 175.204 175.800 0.510 0.000 1.113 160 F CA -0.991 57.233 58.000 0.373 0.000 0.935 160 F CB 1.569 40.730 39.000 0.269 0.000 1.232 160 F HN 0.110 nan 8.300 nan 0.000 0.445 161 L N 4.438 125.984 121.223 0.538 0.000 2.281 161 L HA 0.639 4.979 4.340 -0.000 0.000 0.285 161 L C -0.291 176.683 176.870 0.173 0.000 1.074 161 L CA -0.079 55.042 54.840 0.469 0.000 0.817 161 L CB 0.347 42.603 42.059 0.328 0.000 1.168 161 L HN 0.798 nan 8.230 nan 0.000 0.434 162 R N 3.642 124.169 120.500 0.044 0.000 2.644 162 R HA 0.311 4.651 4.340 -0.000 0.000 0.257 162 R C -1.572 174.664 176.300 -0.106 0.000 1.082 162 R CA -0.775 55.272 56.100 -0.088 0.000 0.927 162 R CB 1.007 31.141 30.300 -0.277 0.000 1.258 162 R HN 0.584 nan 8.270 nan 0.000 0.459 163 K N 3.442 123.769 120.400 -0.122 0.000 2.253 163 K HA 0.310 4.630 4.320 -0.000 0.000 0.277 163 K C -0.885 175.645 176.600 -0.116 0.000 1.053 163 K CA -0.581 55.630 56.287 -0.127 0.000 0.892 163 K CB 1.580 34.000 32.500 -0.133 0.000 1.102 163 K HN 0.360 nan 8.250 nan 0.000 0.469 164 V N 5.044 124.903 119.914 -0.093 0.000 2.508 164 V HA 0.003 4.123 4.120 -0.000 0.000 0.281 164 V C 0.947 176.971 176.094 -0.117 0.000 1.041 164 V CA 0.086 62.338 62.300 -0.081 0.000 1.016 164 V CB 1.280 33.088 31.823 -0.026 0.000 0.984 164 V HN 0.865 nan 8.190 nan 0.000 0.478 165 E N 2.639 122.772 120.200 -0.112 0.000 2.190 165 E HA 0.070 4.420 4.350 -0.000 0.000 0.191 165 E C 0.655 177.175 176.600 -0.133 0.000 0.978 165 E CA 0.693 57.024 56.400 -0.115 0.000 0.839 165 E CB 0.452 30.094 29.700 -0.096 0.000 0.787 165 E HN 0.807 nan 8.360 nan 0.000 0.473 166 S N -1.486 114.132 115.700 -0.137 0.000 2.567 166 S HA 0.297 4.767 4.470 -0.000 0.000 0.270 166 S C 0.150 174.688 174.600 -0.103 0.000 1.152 166 S CA -0.741 57.367 58.200 -0.152 0.000 0.835 166 S CB 0.008 63.157 63.200 -0.084 0.000 1.115 166 S HN -0.137 nan 8.310 nan 0.000 0.459 167 F N 1.304 121.279 119.950 0.041 0.000 2.171 167 F HA 0.050 4.577 4.527 -0.000 0.000 0.300 167 F C 2.632 178.372 175.800 -0.101 0.000 1.090 167 F CA 1.733 59.770 58.000 0.062 0.000 1.293 167 F CB -0.559 38.563 39.000 0.204 0.000 1.013 167 F HN 0.935 nan 8.300 nan 0.000 0.486 168 E N 0.416 120.570 120.200 -0.078 0.000 2.086 168 E HA -0.337 4.012 4.350 -0.000 0.000 0.200 168 E C 2.268 178.625 176.600 -0.405 0.000 1.012 168 E CA 1.812 57.817 56.400 -0.659 0.000 0.812 168 E CB -0.257 29.137 29.700 -0.511 0.000 0.743 168 E HN 0.560 nan 8.360 nan 0.000 0.453 169 E N -0.223 119.860 120.200 -0.194 0.000 2.097 169 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 169 E C 2.066 178.617 176.600 -0.082 0.000 1.000 169 E CA 1.806 58.130 56.400 -0.127 0.000 0.804 169 E CB 0.062 29.710 29.700 -0.088 0.000 0.740 169 E HN 0.213 nan 8.360 nan 0.000 0.454 170 V N 1.313 121.211 119.914 -0.027 0.000 2.343 170 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 170 V C 2.510 178.612 176.094 0.013 0.000 1.051 170 V CA 1.755 64.084 62.300 0.049 0.000 1.036 170 V CB -1.070 30.830 31.823 0.129 0.000 0.654 170 V HN 0.457 nan 8.190 nan 0.000 0.451 171 A N 0.498 123.299 122.820 -0.033 0.000 1.841 171 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 171 A C 2.392 179.949 177.584 -0.045 0.000 1.199 171 A CA 2.077 54.097 52.037 -0.029 0.000 0.621 171 A CB -0.651 18.273 19.000 -0.126 0.000 0.835 171 A HN 0.469 nan 8.150 nan 0.000 0.445 172 R N -0.813 119.617 120.500 -0.117 0.000 2.139 172 R HA -0.153 4.186 4.340 -0.000 0.000 0.243 172 R C 2.297 178.571 176.300 -0.043 0.000 1.145 172 R CA 1.118 57.170 56.100 -0.080 0.000 0.976 172 R CB -0.714 29.515 30.300 -0.118 0.000 0.866 172 R HN 0.588 nan 8.270 nan 0.000 0.449 173 G N -0.457 108.319 108.800 -0.039 0.000 2.459 173 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.217 173 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.217 173 G C 0.908 175.802 174.900 -0.009 0.000 1.183 173 G CA 1.131 46.220 45.100 -0.019 0.000 0.776 173 G HN 0.530 nan 8.290 nan 0.000 0.552 174 G N -1.905 106.893 108.800 -0.004 0.000 4.207 174 G HA2 0.430 4.390 3.960 -0.000 0.000 0.222 174 G HA3 0.430 4.390 3.960 -0.000 0.000 0.222 174 G C -0.013 174.885 174.900 -0.002 0.000 0.850 174 G CA 0.293 45.393 45.100 -0.001 0.000 1.149 174 G HN 0.969 nan 8.290 nan 0.000 0.751 175 A N 0.321 123.141 122.820 0.001 0.000 2.328 175 A HA 0.633 4.953 4.320 -0.000 0.000 0.284 175 A C 0.931 178.522 177.584 0.012 0.000 1.160 175 A CA 0.082 52.117 52.037 -0.004 0.000 0.818 175 A CB 0.642 19.633 19.000 -0.015 0.000 1.087 175 A HN 0.068 nan 8.150 nan 0.000 0.504 176 D N 1.045 121.449 120.400 0.006 0.000 2.110 176 D HA 0.043 4.683 4.640 -0.000 0.000 0.202 176 D C 0.641 176.946 176.300 0.007 0.000 0.975 176 D CA 1.615 55.618 54.000 0.005 0.000 0.839 176 D CB 0.069 40.870 40.800 0.002 0.000 0.996 176 D HN 0.313 nan 8.370 nan 0.000 0.464 177 V N 0.488 120.418 119.914 0.026 0.000 3.113 177 V HA 0.491 4.611 4.120 -0.000 0.000 0.316 177 V C -0.216 175.879 176.094 0.002 0.000 1.125 177 V CA -0.812 61.505 62.300 0.029 0.000 1.026 177 V CB 3.075 34.975 31.823 0.129 0.000 1.080 177 V HN -0.044 nan 8.190 nan 0.000 0.444 178 I N 2.251 122.809 120.570 -0.020 0.000 2.586 178 I HA 0.438 4.608 4.170 -0.000 0.000 0.288 178 I C -1.321 174.770 176.117 -0.043 0.000 1.147 178 I CA -0.187 61.099 61.300 -0.023 0.000 1.047 178 I CB 2.113 40.108 38.000 -0.009 0.000 1.244 178 I HN 0.427 nan 8.210 nan 0.000 0.429 179 I N 6.015 126.571 120.570 -0.023 0.000 2.336 179 I HA 0.260 4.430 4.170 -0.000 0.000 0.292 179 I C 0.141 176.290 176.117 0.053 0.000 0.991 179 I CA -0.306 60.985 61.300 -0.016 0.000 1.227 179 I CB 1.381 39.358 38.000 -0.039 0.000 1.366 179 I HN 0.548 nan 8.210 nan 0.000 0.466 180 N N 6.602 125.358 118.700 0.094 0.000 2.457 180 N HA 0.303 5.042 4.740 -0.000 0.000 0.250 180 N C -1.034 174.661 175.510 0.307 0.000 0.982 180 N CA -0.476 52.728 53.050 0.257 0.000 0.941 180 N CB 1.020 39.755 38.487 0.414 0.000 1.120 180 N HN 0.624 nan 8.380 nan 0.000 0.505 181 C N 2.967 122.416 119.300 0.250 0.000 3.206 181 C HA 0.166 4.626 4.460 -0.000 0.000 0.206 181 C C 1.431 176.560 174.990 0.231 0.000 1.836 181 C CA -0.612 58.558 59.018 0.255 0.000 1.382 181 C CB -1.214 26.628 27.740 0.170 0.000 2.405 181 C HN 0.796 nan 8.230 nan 0.000 0.516 182 T N -1.815 112.877 114.554 0.230 0.000 3.219 182 T HA 0.418 4.768 4.350 -0.000 0.000 0.249 182 T C 1.348 176.204 174.700 0.260 0.000 1.099 182 T CA 0.742 62.970 62.100 0.214 0.000 0.988 182 T CB 0.084 69.040 68.868 0.146 0.000 0.999 182 T HN 1.017 nan 8.240 nan 0.000 0.550 183 G N 2.082 111.017 108.800 0.225 0.000 2.602 183 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.306 183 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.306 183 G C 0.996 175.880 174.900 -0.026 0.000 1.301 183 G CA 1.245 46.434 45.100 0.148 0.000 0.974 183 G HN 1.019 nan 8.290 nan 0.000 0.547 184 V N -2.852 116.896 119.914 -0.278 0.000 2.469 184 V HA -0.133 3.987 4.120 -0.000 0.000 0.251 184 V C 2.243 178.238 176.094 -0.165 0.000 1.064 184 V CA 2.704 64.790 62.300 -0.356 0.000 1.066 184 V CB -0.797 30.581 31.823 -0.741 0.000 0.667 184 V HN 0.669 nan 8.190 nan 0.000 0.461 185 W N 0.524 121.910 121.300 0.143 0.000 3.204 185 W HA 0.409 5.069 4.660 -0.000 0.000 0.249 185 W C 2.349 178.831 176.519 -0.061 0.000 1.322 185 W CA 0.264 57.650 57.345 0.068 0.000 1.593 185 W CB -0.868 28.626 29.460 0.058 0.000 1.122 185 W HN 0.430 nan 8.180 nan 0.000 0.710 186 A N 0.928 123.754 122.820 0.011 0.000 1.972 186 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 186 A C 2.411 179.898 177.584 -0.161 0.000 1.169 186 A CA 1.925 53.834 52.037 -0.213 0.000 0.635 186 A CB -1.129 17.371 19.000 -0.833 0.000 0.810 186 A HN 0.278 nan 8.150 nan 0.000 0.446 187 G N -0.465 108.281 108.800 -0.089 0.000 2.450 187 G HA2 -0.142 3.817 3.960 -0.000 0.000 0.220 187 G HA3 -0.142 3.817 3.960 -0.000 0.000 0.220 187 G C 1.469 176.355 174.900 -0.022 0.000 1.130 187 G CA 1.229 46.311 45.100 -0.029 0.000 0.760 187 G HN 0.327 nan 8.290 nan 0.000 0.557 188 V N 1.001 120.901 119.914 -0.023 0.000 2.295 188 V HA -0.123 3.997 4.120 -0.000 0.000 0.246 188 V C 2.847 178.883 176.094 -0.096 0.000 1.049 188 V CA 1.435 63.705 62.300 -0.050 0.000 1.024 188 V CB -0.401 31.395 31.823 -0.046 0.000 0.648 188 V HN 0.368 nan 8.190 nan 0.000 0.447 189 L N -0.581 120.541 121.223 -0.168 0.000 2.353 189 L HA -0.048 4.292 4.340 -0.000 0.000 0.220 189 L C 1.089 177.860 176.870 -0.165 0.000 1.133 189 L CA 1.049 55.682 54.840 -0.345 0.000 0.798 189 L CB -0.196 41.404 42.059 -0.765 0.000 0.922 189 L HN 0.550 nan 8.230 nan 0.000 0.445 190 Q N -0.396 119.407 119.800 0.004 0.000 2.613 190 Q HA 0.228 4.568 4.340 -0.000 0.000 0.231 190 Q C -2.749 173.305 176.000 0.090 0.000 0.879 190 Q CA -1.234 54.648 55.803 0.132 0.000 1.083 190 Q CB 1.473 30.413 28.738 0.337 0.000 1.588 190 Q HN -0.188 nan 8.270 nan 0.000 0.500 191 P HA 0.089 nan 4.420 nan 0.000 0.266 191 P C -1.041 176.303 177.300 0.073 0.000 1.193 191 P CA 0.544 63.678 63.100 0.056 0.000 0.770 191 P CB 0.404 32.133 31.700 0.049 0.000 0.836 192 D N 2.741 123.184 120.400 0.072 0.000 2.362 192 D HA 0.109 4.749 4.640 -0.000 0.000 0.232 192 D C -2.165 174.190 176.300 0.091 0.000 1.329 192 D CA -1.506 52.552 54.000 0.097 0.000 0.944 192 D CB 0.604 41.498 40.800 0.158 0.000 1.471 192 D HN 0.056 nan 8.370 nan 0.000 0.533 193 P HA -0.025 nan 4.420 nan 0.000 0.231 193 P C 1.574 178.917 177.300 0.072 0.000 1.158 193 P CA 0.276 63.418 63.100 0.069 0.000 0.763 193 P CB 0.463 32.196 31.700 0.054 0.000 0.805 194 L N -1.655 119.617 121.223 0.082 0.000 2.179 194 L HA -0.005 4.335 4.340 -0.000 0.000 0.208 194 L C 1.240 178.164 176.870 0.090 0.000 1.096 194 L CA 0.169 55.056 54.840 0.079 0.000 0.779 194 L CB -0.456 41.649 42.059 0.077 0.000 0.922 194 L HN 0.066 nan 8.230 nan 0.000 0.443 195 L N 0.904 122.197 121.223 0.116 0.000 2.367 195 L HA 0.208 4.548 4.340 -0.000 0.000 0.275 195 L C -0.399 176.514 176.870 0.071 0.000 1.129 195 L CA 0.666 55.574 54.840 0.113 0.000 0.839 195 L CB 0.709 42.849 42.059 0.136 0.000 1.133 195 L HN 0.151 nan 8.230 nan 0.000 0.453 196 Q N 5.775 125.584 119.800 0.015 0.000 2.482 196 Q HA 0.462 4.802 4.340 -0.000 0.000 0.286 196 Q C -2.640 173.223 176.000 -0.228 0.000 1.007 196 Q CA -1.762 54.003 55.803 -0.063 0.000 0.801 196 Q CB 2.633 31.357 28.738 -0.023 0.000 1.455 196 Q HN 0.439 nan 8.270 nan 0.000 0.398 197 P HA 0.066 nan 4.420 nan 0.000 0.276 197 P C -0.547 176.575 177.300 -0.297 0.000 1.235 197 P CA 0.022 62.687 63.100 -0.725 0.000 0.772 197 P CB 0.696 31.387 31.700 -1.682 0.000 0.871 198 G N 3.910 112.613 108.800 -0.162 0.000 3.288 198 G HA2 0.200 4.160 3.960 -0.000 0.000 0.337 198 G HA3 0.200 4.160 3.960 -0.000 0.000 0.337 198 G C 0.191 174.987 174.900 -0.173 0.000 1.142 198 G CA -0.557 44.503 45.100 -0.068 0.000 1.304 198 G HN 0.461 nan 8.290 nan 0.000 0.475 199 R N 1.297 121.803 120.500 0.010 0.000 2.585 199 R HA 0.395 4.735 4.340 -0.000 0.000 0.275 199 R C 0.155 176.424 176.300 -0.052 0.000 1.018 199 R CA 0.511 56.640 56.100 0.047 0.000 1.072 199 R CB 0.472 30.885 30.300 0.189 0.000 0.953 199 R HN 0.424 nan 8.270 nan 0.000 0.419 200 G N 3.089 111.820 108.800 -0.114 0.000 2.741 200 G HA2 0.194 4.154 3.960 -0.000 0.000 0.293 200 G HA3 0.194 4.154 3.960 -0.000 0.000 0.293 200 G C -1.731 173.135 174.900 -0.056 0.000 1.457 200 G CA -0.548 44.511 45.100 -0.069 0.000 1.098 200 G HN 0.600 nan 8.290 nan 0.000 0.536 201 Q N 0.912 120.707 119.800 -0.009 0.000 2.215 201 Q HA 0.822 5.162 4.340 -0.000 0.000 0.256 201 Q C -0.148 175.858 176.000 0.010 0.000 0.972 201 Q CA -0.888 54.918 55.803 0.006 0.000 0.889 201 Q CB 1.893 30.645 28.738 0.024 0.000 1.281 201 Q HN 0.715 nan 8.270 nan 0.000 0.456 202 I N -1.272 119.327 120.570 0.048 0.000 3.279 202 I HA 0.587 4.756 4.170 -0.000 0.000 0.315 202 I C -1.339 174.835 176.117 0.095 0.000 1.225 202 I CA -1.336 59.990 61.300 0.042 0.000 0.947 202 I CB 2.122 40.176 38.000 0.090 0.000 1.293 202 I HN 0.543 nan 8.210 nan 0.000 0.468 203 I N 1.591 122.210 120.570 0.081 0.000 2.534 203 I HA 0.416 4.585 4.170 -0.000 0.000 0.288 203 I C -0.649 175.553 176.117 0.142 0.000 1.077 203 I CA -0.672 60.698 61.300 0.117 0.000 1.051 203 I CB 2.232 40.303 38.000 0.119 0.000 1.234 203 I HN 0.516 nan 8.210 nan 0.000 0.425 204 K N 4.203 124.724 120.400 0.201 0.000 2.143 204 K HA 0.743 5.063 4.320 -0.000 0.000 0.272 204 K C -1.072 175.606 176.600 0.131 0.000 1.001 204 K CA -0.567 55.821 56.287 0.169 0.000 0.915 204 K CB 2.584 35.225 32.500 0.234 0.000 1.047 204 K HN 0.297 nan 8.250 nan 0.000 0.458 205 V N 1.677 121.644 119.914 0.088 0.000 3.087 205 V HA 0.132 4.252 4.120 -0.000 0.000 0.306 205 V C -1.724 174.390 176.094 0.033 0.000 1.187 205 V CA -0.832 61.525 62.300 0.095 0.000 0.999 205 V CB 2.486 34.391 31.823 0.137 0.000 1.049 205 V HN 0.768 nan 8.190 nan 0.000 0.431 206 D N 3.519 123.947 120.400 0.047 0.000 2.359 206 D HA 0.725 5.365 4.640 -0.000 0.000 0.230 206 D C -0.223 176.053 176.300 -0.039 0.000 1.118 206 D CA 0.371 54.380 54.000 0.016 0.000 0.844 206 D CB 1.397 42.234 40.800 0.061 0.000 1.059 206 D HN 0.903 nan 8.370 nan 0.000 0.493 207 A N 4.817 127.493 122.820 -0.241 0.000 3.044 207 A HA 0.366 4.686 4.320 -0.000 0.000 0.289 207 A C -2.184 174.921 177.584 -0.798 0.000 1.236 207 A CA -0.840 50.708 52.037 -0.814 0.000 0.871 207 A CB 0.833 19.150 19.000 -1.139 0.000 1.424 207 A HN 0.386 nan 8.150 nan 0.000 0.564 208 P HA -0.147 nan 4.420 nan 0.000 0.223 208 P C 1.086 178.408 177.300 0.036 0.000 1.144 208 P CA 1.278 64.352 63.100 -0.044 0.000 0.783 208 P CB -0.225 31.552 31.700 0.130 0.000 0.771 209 W N -0.671 120.645 121.300 0.025 0.000 3.047 209 W HA 0.221 4.881 4.660 -0.000 0.000 0.250 209 W C -0.194 176.340 176.519 0.026 0.000 1.314 209 W CA -0.363 56.995 57.345 0.022 0.000 1.540 209 W CB -1.228 28.241 29.460 0.016 0.000 1.127 209 W HN -0.257 nan 8.180 nan 0.000 0.679 210 L N 3.195 124.132 121.223 -0.477 0.000 2.278 210 L HA 0.306 4.646 4.340 -0.000 0.000 0.287 210 L C 0.988 177.806 176.870 -0.088 0.000 1.072 210 L CA -0.365 54.328 54.840 -0.244 0.000 0.819 210 L CB 0.778 42.641 42.059 -0.326 0.000 1.176 210 L HN -0.047 nan 8.230 nan 0.000 0.435 211 K N 1.516 121.922 120.400 0.009 0.000 2.358 211 K HA 0.275 4.595 4.320 -0.000 0.000 0.200 211 K C -0.239 176.382 176.600 0.035 0.000 1.030 211 K CA 0.005 56.308 56.287 0.027 0.000 1.097 211 K CB 0.457 32.990 32.500 0.055 0.000 0.862 211 K HN 0.536 nan 8.250 nan 0.000 0.534 212 N N 1.110 119.840 118.700 0.048 0.000 2.240 212 N HA 0.269 5.009 4.740 -0.000 0.000 0.302 212 N C -0.522 175.020 175.510 0.053 0.000 1.106 212 N CA -0.654 52.398 53.050 0.003 0.000 0.778 212 N CB 1.313 39.844 38.487 0.072 0.000 1.431 212 N HN -0.100 nan 8.380 nan 0.000 0.479 213 F N -0.076 119.909 119.950 0.057 0.000 2.380 213 F HA 0.733 5.260 4.527 -0.000 0.000 0.325 213 F C -0.162 175.714 175.800 0.127 0.000 1.136 213 F CA -0.741 57.288 58.000 0.048 0.000 1.171 213 F CB 0.476 39.468 39.000 -0.013 0.000 1.230 213 F HN 0.254 nan 8.300 nan 0.000 0.554 214 I N 3.565 124.383 120.570 0.414 0.000 2.571 214 I HA 0.351 4.521 4.170 -0.000 0.000 0.286 214 I C -1.220 174.996 176.117 0.166 0.000 1.134 214 I CA -0.364 61.094 61.300 0.264 0.000 1.052 214 I CB 1.956 40.042 38.000 0.144 0.000 1.237 214 I HN 0.590 nan 8.210 nan 0.000 0.435 215 I N 5.337 125.957 120.570 0.084 0.000 2.439 215 I HA 0.314 4.484 4.170 -0.000 0.000 0.285 215 I C 0.359 176.270 176.117 -0.344 0.000 1.021 215 I CA -0.365 60.887 61.300 -0.079 0.000 1.091 215 I CB 2.290 40.253 38.000 -0.063 0.000 1.242 215 I HN 0.585 nan 8.210 nan 0.000 0.439 216 T N 1.507 115.833 114.554 -0.380 0.000 2.927 216 T HA 0.570 4.920 4.350 -0.000 0.000 0.281 216 T C -0.551 173.831 174.700 -0.530 0.000 0.998 216 T CA -0.536 61.244 62.100 -0.533 0.000 1.019 216 T CB 1.295 69.923 68.868 -0.401 0.000 1.061 216 T HN 0.519 nan 8.240 nan 0.000 0.518 217 H N -0.222 118.721 119.070 -0.212 0.000 2.877 217 H HA 0.454 5.009 4.556 -0.000 0.000 0.347 217 H C -1.404 174.009 175.328 0.141 0.000 1.042 217 H CA -0.654 55.375 56.048 -0.032 0.000 1.276 217 H CB 1.593 31.265 29.762 -0.151 0.000 1.681 217 H HN 0.646 nan 8.280 nan 0.000 0.521 218 D N 4.194 124.735 120.400 0.235 0.000 2.460 218 D HA 0.114 4.754 4.640 -0.000 0.000 0.232 218 D C 1.018 177.399 176.300 0.135 0.000 1.079 218 D CA -0.257 53.849 54.000 0.177 0.000 0.864 218 D CB 0.962 41.834 40.800 0.121 0.000 1.048 218 D HN 0.565 nan 8.370 nan 0.000 0.523 219 L N 2.529 123.832 121.223 0.133 0.000 2.129 219 L HA -0.188 4.151 4.340 -0.000 0.000 0.212 219 L C 1.813 178.700 176.870 0.028 0.000 1.087 219 L CA 1.210 56.094 54.840 0.074 0.000 0.757 219 L CB -0.120 41.968 42.059 0.048 0.000 0.896 219 L HN 0.441 nan 8.230 nan 0.000 0.434 220 E N -0.095 120.124 120.200 0.031 0.000 2.030 220 E HA -0.136 4.214 4.350 -0.000 0.000 0.189 220 E C 2.204 178.807 176.600 0.004 0.000 0.974 220 E CA 0.359 56.766 56.400 0.011 0.000 0.807 220 E CB -0.112 29.596 29.700 0.015 0.000 0.771 220 E HN 0.276 nan 8.360 nan 0.000 0.451 221 R N 0.576 121.088 120.500 0.021 0.000 2.261 221 R HA -0.066 4.274 4.340 -0.000 0.000 0.236 221 R C 0.419 176.716 176.300 -0.005 0.000 1.141 221 R CA 0.772 56.885 56.100 0.021 0.000 1.001 221 R CB -0.254 30.074 30.300 0.047 0.000 0.866 221 R HN 0.261 nan 8.270 nan 0.000 0.468 222 G N -0.003 108.779 108.800 -0.029 0.000 2.707 222 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.686 222 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.686 222 G C -0.515 174.316 174.900 -0.115 0.000 1.315 222 G CA -0.551 44.482 45.100 -0.112 0.000 0.832 222 G HN 0.192 nan 8.290 nan 0.000 0.573 223 I N 0.822 121.224 120.570 -0.280 0.000 2.588 223 I HA 0.361 4.531 4.170 -0.000 0.000 0.283 223 I C 0.759 176.793 176.117 -0.138 0.000 1.119 223 I CA -0.025 61.072 61.300 -0.339 0.000 1.419 223 I CB 0.080 37.673 38.000 -0.679 0.000 1.394 223 I HN 0.828 nan 8.210 nan 0.000 0.562 224 Y N 4.606 125.021 120.300 0.193 0.000 3.689 224 Y HA -0.252 4.298 4.550 -0.000 0.000 0.221 224 Y C 0.841 176.921 175.900 0.300 0.000 1.247 224 Y CA 0.225 58.524 58.100 0.331 0.000 1.671 224 Y CB -2.464 36.327 38.460 0.551 0.000 1.521 224 Y HN 0.659 nan 8.280 nan 0.000 0.632 225 N N -1.197 117.685 118.700 0.303 0.000 2.171 225 N HA 0.131 4.871 4.740 -0.000 0.000 0.212 225 N C 0.298 175.891 175.510 0.137 0.000 1.184 225 N CA 0.470 53.637 53.050 0.195 0.000 0.888 225 N CB 0.742 39.302 38.487 0.122 0.000 1.038 225 N HN 0.196 nan 8.380 nan 0.000 0.517 226 S N 1.131 116.925 115.700 0.156 0.000 2.651 226 S HA 0.517 4.987 4.470 -0.000 0.000 0.291 226 S C -2.532 172.112 174.600 0.073 0.000 1.141 226 S CA -1.402 56.861 58.200 0.106 0.000 1.027 226 S CB 1.555 64.810 63.200 0.092 0.000 1.043 226 S HN 0.024 nan 8.310 nan 0.000 0.530 227 P HA 0.220 nan 4.420 nan 0.000 0.271 227 P C -1.509 175.779 177.300 -0.020 0.000 1.218 227 P CA 0.080 63.134 63.100 -0.077 0.000 0.780 227 P CB 0.111 31.778 31.700 -0.054 0.000 0.901 228 Y N 0.230 120.486 120.300 -0.073 0.000 2.571 228 Y HA 0.767 5.317 4.550 -0.000 0.000 0.341 228 Y C -1.402 174.453 175.900 -0.074 0.000 1.076 228 Y CA -1.724 56.322 58.100 -0.089 0.000 1.029 228 Y CB 1.025 39.413 38.460 -0.121 0.000 1.308 228 Y HN 0.167 nan 8.280 nan 0.000 0.461 229 I N 4.088 124.804 120.570 0.243 0.000 2.512 229 I HA 0.505 4.675 4.170 -0.000 0.000 0.287 229 I C -1.243 174.982 176.117 0.180 0.000 1.069 229 I CA -0.693 60.691 61.300 0.139 0.000 1.056 229 I CB 2.023 40.053 38.000 0.050 0.000 1.229 229 I HN 0.601 nan 8.210 nan 0.000 0.429 230 I N 7.706 128.361 120.570 0.142 0.000 2.468 230 I HA 0.364 4.534 4.170 -0.000 0.000 0.285 230 I C -2.529 173.616 176.117 0.046 0.000 1.039 230 I CA -1.901 59.460 61.300 0.102 0.000 1.074 230 I CB 2.316 40.336 38.000 0.033 0.000 1.228 230 I HN 0.185 nan 8.210 nan 0.000 0.436 231 P HA 0.244 nan 4.420 nan 0.000 0.272 231 P C -0.054 177.246 177.300 -0.001 0.000 1.223 231 P CA -0.049 63.053 63.100 0.003 0.000 0.784 231 P CB 0.933 32.645 31.700 0.020 0.000 0.923 232 G N 0.225 109.012 108.800 -0.022 0.000 3.086 232 G HA2 0.336 4.296 3.960 -0.000 0.000 0.282 232 G HA3 0.336 4.296 3.960 -0.000 0.000 0.282 232 G C 0.497 175.378 174.900 -0.032 0.000 1.343 232 G CA -0.759 44.322 45.100 -0.030 0.000 0.895 232 G HN 0.364 nan 8.290 nan 0.000 0.557 233 L N -0.749 120.450 121.223 -0.040 0.000 2.083 233 L HA -0.047 4.293 4.340 -0.000 0.000 0.209 233 L C 2.552 179.406 176.870 -0.027 0.000 1.083 233 L CA 1.921 56.739 54.840 -0.037 0.000 0.752 233 L CB 0.003 42.036 42.059 -0.043 0.000 0.899 233 L HN 0.700 nan 8.230 nan 0.000 0.433 234 Q N -1.408 118.377 119.800 -0.026 0.000 2.462 234 Q HA 0.235 4.575 4.340 -0.000 0.000 0.194 234 Q C 0.660 176.646 176.000 -0.023 0.000 0.694 234 Q CA 0.409 56.202 55.803 -0.018 0.000 0.873 234 Q CB 0.643 29.375 28.738 -0.009 0.000 1.261 234 Q HN 0.300 nan 8.270 nan 0.000 0.531 235 A N 0.804 123.612 122.820 -0.021 0.000 2.259 235 A HA 0.590 4.910 4.320 -0.000 0.000 0.278 235 A C -0.504 177.059 177.584 -0.036 0.000 1.107 235 A CA -0.373 51.651 52.037 -0.022 0.000 0.828 235 A CB 0.933 19.936 19.000 0.005 0.000 1.111 235 A HN 0.189 nan 8.150 nan 0.000 0.498 236 V N 0.084 119.973 119.914 -0.043 0.000 2.581 236 V HA 0.470 4.590 4.120 -0.000 0.000 0.303 236 V C 0.022 176.111 176.094 -0.008 0.000 1.041 236 V CA -0.356 61.915 62.300 -0.048 0.000 0.907 236 V CB 1.883 33.643 31.823 -0.104 0.000 0.994 236 V HN 0.903 nan 8.190 nan 0.000 0.442 237 T N 5.897 120.458 114.554 0.011 0.000 2.749 237 T HA 0.531 4.881 4.350 -0.000 0.000 0.287 237 T C -0.538 174.177 174.700 0.025 0.000 0.970 237 T CA -0.352 61.772 62.100 0.040 0.000 0.980 237 T CB 0.859 69.767 68.868 0.068 0.000 0.924 237 T HN 0.176 nan 8.240 nan 0.000 0.456 238 L N 3.514 124.719 121.223 -0.030 0.000 2.292 238 L HA 0.756 5.096 4.340 -0.000 0.000 0.284 238 L C 0.731 177.423 176.870 -0.297 0.000 1.065 238 L CA 0.318 55.071 54.840 -0.144 0.000 0.806 238 L CB 0.984 42.980 42.059 -0.105 0.000 1.175 238 L HN 0.874 nan 8.230 nan 0.000 0.431 239 G N 0.690 109.067 108.800 -0.706 0.000 2.708 239 G HA2 0.606 4.566 3.960 -0.000 0.000 0.289 239 G HA3 0.606 4.566 3.960 -0.000 0.000 0.289 239 G C -0.240 174.000 174.900 -1.100 0.000 1.416 239 G CA -0.043 44.359 45.100 -1.164 0.000 0.829 239 G HN 0.753 nan 8.290 nan 0.000 0.480 240 G N -1.275 107.120 108.800 -0.674 0.000 4.719 240 G HA2 0.477 4.437 3.960 -0.000 0.000 0.220 240 G HA3 0.477 4.437 3.960 -0.000 0.000 0.220 240 G C 0.090 175.007 174.900 0.028 0.000 0.663 240 G CA 1.118 46.079 45.100 -0.232 0.000 0.969 240 G HN 1.570 nan 8.290 nan 0.000 0.716 241 T N -1.985 112.626 114.554 0.095 0.000 2.906 241 T HA 0.765 5.115 4.350 -0.000 0.000 0.295 241 T C -1.701 173.173 174.700 0.289 0.000 1.061 241 T CA -1.130 61.076 62.100 0.176 0.000 1.000 241 T CB 2.731 71.665 68.868 0.110 0.000 1.103 241 T HN 0.822 nan 8.240 nan 0.000 0.486 242 F N 2.091 122.117 119.950 0.125 0.000 3.358 242 F HA 0.407 4.934 4.527 -0.000 0.000 0.396 242 F C -1.122 174.723 175.800 0.075 0.000 1.225 242 F CA -0.822 57.255 58.000 0.129 0.000 1.280 242 F CB 1.389 40.499 39.000 0.183 0.000 2.012 242 F HN 0.722 nan 8.300 nan 0.000 0.685 243 Q N 4.349 124.353 119.800 0.340 0.000 2.398 243 Q HA 0.547 4.887 4.340 -0.000 0.000 0.251 243 Q C -0.505 175.600 176.000 0.176 0.000 0.999 243 Q CA -0.824 55.111 55.803 0.220 0.000 0.874 243 Q CB 2.421 31.246 28.738 0.145 0.000 1.215 243 Q HN 0.346 nan 8.270 nan 0.000 0.470 244 V N 1.962 121.972 119.914 0.160 0.000 2.637 244 V HA 0.270 4.390 4.120 -0.000 0.000 0.296 244 V C 1.438 177.538 176.094 0.009 0.000 1.046 244 V CA 0.974 63.325 62.300 0.086 0.000 1.066 244 V CB 0.570 32.441 31.823 0.080 0.000 0.968 244 V HN 1.114 nan 8.190 nan 0.000 0.483 245 G N 3.547 112.297 108.800 -0.083 0.000 2.184 245 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.264 245 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.264 245 G C 0.332 175.180 174.900 -0.087 0.000 0.975 245 G CA 0.319 45.372 45.100 -0.079 0.000 0.642 245 G HN 0.803 nan 8.290 nan 0.000 0.536 246 N N -0.175 118.463 118.700 -0.104 0.000 2.444 246 N HA 0.371 5.111 4.740 -0.000 0.000 0.271 246 N C 0.362 175.799 175.510 -0.122 0.000 1.069 246 N CA -0.691 52.358 53.050 -0.000 0.000 0.965 246 N CB 0.450 38.995 38.487 0.096 0.000 1.092 246 N HN 0.295 nan 8.380 nan 0.000 0.476 247 W N 1.603 122.872 121.300 -0.053 0.000 3.005 247 W HA 0.304 4.964 4.660 -0.000 0.000 0.374 247 W C 0.090 176.670 176.519 0.102 0.000 1.076 247 W CA -0.598 56.580 57.345 -0.278 0.000 1.794 247 W CB 0.223 29.492 29.460 -0.318 0.000 1.113 247 W HN 0.327 nan 8.180 nan 0.000 0.584 248 N N 2.189 121.144 118.700 0.425 0.000 2.447 248 N HA -0.044 4.696 4.740 -0.000 0.000 0.263 248 N C 0.870 176.702 175.510 0.537 0.000 1.226 248 N CA 0.621 53.901 53.050 0.383 0.000 0.906 248 N CB 0.679 39.310 38.487 0.240 0.000 1.060 248 N HN 0.490 nan 8.380 nan 0.000 0.468 249 E N 1.134 121.630 120.200 0.493 0.000 2.463 249 E HA 0.114 4.463 4.350 -0.000 0.000 0.193 249 E C 0.140 176.844 176.600 0.173 0.000 1.041 249 E CA -0.047 56.580 56.400 0.377 0.000 0.879 249 E CB 0.310 30.285 29.700 0.458 0.000 0.997 249 E HN 0.348 nan 8.360 nan 0.000 0.478 250 I N 2.049 122.713 120.570 0.157 0.000 2.566 250 I HA 0.162 4.331 4.170 -0.000 0.000 0.303 250 I C 0.478 176.634 176.117 0.064 0.000 0.983 250 I CA -1.000 60.356 61.300 0.093 0.000 1.235 250 I CB 0.681 38.730 38.000 0.082 0.000 1.386 250 I HN 0.050 nan 8.210 nan 0.000 0.494 251 N N 3.862 122.580 118.700 0.030 0.000 2.513 251 N HA 0.048 4.788 4.740 -0.000 0.000 0.268 251 N C -0.300 175.228 175.510 0.030 0.000 1.180 251 N CA -0.086 52.975 53.050 0.019 0.000 0.948 251 N CB 0.709 39.184 38.487 -0.020 0.000 1.083 251 N HN 0.622 nan 8.380 nan 0.000 0.455 252 N N 1.326 120.057 118.700 0.050 0.000 2.399 252 N HA 0.235 4.975 4.740 -0.000 0.000 0.295 252 N C 0.888 176.434 175.510 0.060 0.000 1.048 252 N CA -0.768 52.313 53.050 0.051 0.000 0.886 252 N CB 1.646 40.172 38.487 0.064 0.000 1.185 252 N HN 0.439 nan 8.380 nan 0.000 0.487 253 I N 0.846 121.433 120.570 0.029 0.000 2.264 253 I HA -0.295 3.875 4.170 -0.000 0.000 0.248 253 I C 2.231 178.411 176.117 0.104 0.000 1.111 253 I CA 1.521 62.836 61.300 0.026 0.000 1.382 253 I CB -0.095 37.892 38.000 -0.022 0.000 1.060 253 I HN 0.821 nan 8.210 nan 0.000 0.418 254 Q N 0.419 120.268 119.800 0.083 0.000 2.050 254 Q HA -0.262 4.078 4.340 -0.000 0.000 0.202 254 Q C 1.744 177.809 176.000 0.107 0.000 0.980 254 Q CA 2.061 57.917 55.803 0.090 0.000 0.840 254 Q CB 0.061 28.840 28.738 0.069 0.000 0.898 254 Q HN 0.471 nan 8.270 nan 0.000 0.424 255 D N -0.801 119.660 120.400 0.101 0.000 2.104 255 D HA -0.199 4.441 4.640 -0.000 0.000 0.194 255 D C 1.717 178.081 176.300 0.106 0.000 0.994 255 D CA 1.686 55.739 54.000 0.089 0.000 0.830 255 D CB -0.558 40.289 40.800 0.078 0.000 0.959 255 D HN 0.451 nan 8.370 nan 0.000 0.452 256 H N 0.906 119.999 119.070 0.040 0.000 2.321 256 H HA -0.131 4.425 4.556 -0.000 0.000 0.295 256 H C 1.654 177.048 175.328 0.109 0.000 1.102 256 H CA 2.229 58.310 56.048 0.054 0.000 1.266 256 H CB 0.077 29.849 29.762 0.016 0.000 1.363 256 H HN 0.023 nan 8.280 nan 0.000 0.492 257 N N -0.487 118.343 118.700 0.217 0.000 2.171 257 N HA -0.136 4.604 4.740 -0.000 0.000 0.184 257 N C 2.223 177.793 175.510 0.101 0.000 1.021 257 N CA 1.800 54.953 53.050 0.172 0.000 0.854 257 N CB -0.856 37.748 38.487 0.194 0.000 0.994 257 N HN 0.660 nan 8.380 nan 0.000 0.426 258 T N -0.046 114.554 114.554 0.076 0.000 2.849 258 T HA -0.028 4.322 4.350 -0.000 0.000 0.270 258 T C 1.983 176.683 174.700 -0.001 0.000 1.066 258 T CA 0.700 62.827 62.100 0.044 0.000 1.130 258 T CB -0.319 68.575 68.868 0.043 0.000 0.864 258 T HN 0.126 nan 8.240 nan 0.000 0.481 259 I N -1.000 119.555 120.570 -0.025 0.000 2.235 259 I HA 0.002 4.172 4.170 -0.000 0.000 0.241 259 I C 2.587 178.636 176.117 -0.114 0.000 1.085 259 I CA 1.146 62.390 61.300 -0.093 0.000 1.378 259 I CB -0.638 37.299 38.000 -0.106 0.000 1.076 259 I HN 0.398 nan 8.210 nan 0.000 0.415 260 W N 2.908 124.057 121.300 -0.253 0.000 2.338 260 W HA -0.232 4.427 4.660 -0.000 0.000 0.304 260 W C 2.102 178.556 176.519 -0.109 0.000 1.212 260 W CA 1.908 59.118 57.345 -0.226 0.000 1.264 260 W CB -0.088 29.165 29.460 -0.344 0.000 1.142 260 W HN 0.237 nan 8.180 nan 0.000 0.512 261 E N -0.649 119.551 120.200 0.001 0.000 2.107 261 E HA -0.083 4.266 4.350 -0.000 0.000 0.191 261 E C 2.463 178.982 176.600 -0.134 0.000 0.982 261 E CA 1.077 57.450 56.400 -0.046 0.000 0.809 261 E CB -0.762 28.987 29.700 0.083 0.000 0.756 261 E HN 0.299 nan 8.360 nan 0.000 0.459 262 G N 0.759 109.492 108.800 -0.111 0.000 2.402 262 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.216 262 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.216 262 G C 1.668 176.485 174.900 -0.138 0.000 1.162 262 G CA 0.811 45.857 45.100 -0.089 0.000 0.777 262 G HN 0.300 nan 8.290 nan 0.000 0.539 263 C N -0.517 118.635 119.300 -0.245 0.000 2.457 263 C HA 0.005 4.465 4.460 -0.000 0.000 0.278 263 C C 2.999 177.809 174.990 -0.301 0.000 1.309 263 C CA 0.471 59.332 59.018 -0.262 0.000 1.735 263 C CB -1.174 26.363 27.740 -0.338 0.000 1.992 263 C HN 0.589 nan 8.230 nan 0.000 0.493 264 C N 0.667 119.678 119.300 -0.482 0.000 2.422 264 C HA -0.106 4.354 4.460 -0.000 0.000 0.279 264 C C 2.970 177.849 174.990 -0.186 0.000 1.305 264 C CA 1.311 60.066 59.018 -0.437 0.000 1.757 264 C CB -1.440 25.930 27.740 -0.615 0.000 1.962 264 C HN 0.647 nan 8.230 nan 0.000 0.499 265 R N -0.208 120.210 120.500 -0.137 0.000 2.062 265 R HA -0.110 4.230 4.340 -0.000 0.000 0.231 265 R C 2.142 178.435 176.300 -0.013 0.000 1.136 265 R CA 1.723 57.795 56.100 -0.047 0.000 0.948 265 R CB -0.595 29.694 30.300 -0.019 0.000 0.845 265 R HN 0.443 nan 8.270 nan 0.000 0.430 266 L N 1.058 122.278 121.223 -0.005 0.000 2.013 266 L HA -0.084 4.256 4.340 -0.000 0.000 0.212 266 L C 0.187 177.075 176.870 0.029 0.000 1.073 266 L CA 1.917 56.791 54.840 0.057 0.000 0.753 266 L CB -0.216 41.866 42.059 0.039 0.000 0.890 266 L HN 0.150 nan 8.230 nan 0.000 0.432 267 E N -1.015 119.167 120.200 -0.030 0.000 2.437 267 E HA 0.225 4.575 4.350 -0.000 0.000 0.238 267 E C -1.941 174.646 176.600 -0.023 0.000 0.969 267 E CA -1.995 54.395 56.400 -0.017 0.000 0.759 267 E CB 1.511 31.198 29.700 -0.022 0.000 1.283 267 E HN 0.089 nan 8.360 nan 0.000 0.416 268 P HA -0.176 nan 4.420 nan 0.000 0.217 268 P C 1.524 178.862 177.300 0.063 0.000 1.148 268 P CA 1.684 64.791 63.100 0.012 0.000 0.828 268 P CB 0.149 31.853 31.700 0.007 0.000 0.783 269 T N -2.495 112.133 114.554 0.123 0.000 2.849 269 T HA -0.163 4.187 4.350 -0.000 0.000 0.270 269 T C 1.701 176.613 174.700 0.352 0.000 1.066 269 T CA 1.036 63.273 62.100 0.228 0.000 1.130 269 T CB -1.344 67.741 68.868 0.361 0.000 0.864 269 T HN 0.041 nan 8.240 nan 0.000 0.481 270 L N 1.399 122.762 121.223 0.233 0.000 2.549 270 L HA -0.027 4.313 4.340 -0.000 0.000 0.230 270 L C 2.776 179.805 176.870 0.266 0.000 1.162 270 L CA 1.353 56.303 54.840 0.184 0.000 0.834 270 L CB -0.646 41.308 42.059 -0.174 0.000 0.947 270 L HN 0.524 nan 8.230 nan 0.000 0.452 271 K N -0.470 120.060 120.400 0.217 0.000 2.218 271 K HA -0.222 4.098 4.320 -0.000 0.000 0.205 271 K C 0.643 177.406 176.600 0.271 0.000 1.046 271 K CA 1.862 58.300 56.287 0.252 0.000 0.933 271 K CB -0.130 32.457 32.500 0.146 0.000 0.728 271 K HN 0.319 nan 8.250 nan 0.000 0.454 272 D N 0.604 121.163 120.400 0.266 0.000 2.398 272 D HA 0.163 4.803 4.640 -0.000 0.000 0.210 272 D C -0.040 176.474 176.300 0.357 0.000 1.094 272 D CA 0.100 54.241 54.000 0.236 0.000 0.839 272 D CB 0.736 41.597 40.800 0.101 0.000 0.963 272 D HN 0.360 nan 8.370 nan 0.000 0.506 273 A N 1.317 124.414 122.820 0.461 0.000 2.425 273 A HA 0.180 4.500 4.320 -0.000 0.000 0.249 273 A C 0.514 178.285 177.584 0.311 0.000 1.084 273 A CA -0.143 52.137 52.037 0.405 0.000 0.781 273 A CB 0.502 19.675 19.000 0.288 0.000 1.019 273 A HN -0.005 nan 8.150 nan 0.000 0.490 274 K N 3.547 124.076 120.400 0.214 0.000 2.211 274 K HA 0.455 4.775 4.320 -0.000 0.000 0.275 274 K C -0.891 175.777 176.600 0.114 0.000 1.024 274 K CA -0.387 55.981 56.287 0.135 0.000 0.887 274 K CB 0.482 33.042 32.500 0.101 0.000 1.084 274 K HN 0.651 nan 8.250 nan 0.000 0.463 275 I N 5.139 125.750 120.570 0.068 0.000 2.556 275 I HA -0.069 4.100 4.170 -0.000 0.000 0.284 275 I C 1.237 177.383 176.117 0.048 0.000 1.114 275 I CA -0.166 61.175 61.300 0.070 0.000 1.418 275 I CB 1.315 39.323 38.000 0.014 0.000 1.394 275 I HN 0.612 nan 8.210 nan 0.000 0.552 276 V N 2.739 122.693 119.914 0.067 0.000 3.605 276 V HA 0.626 4.746 4.120 -0.000 0.000 0.284 276 V C 0.473 176.598 176.094 0.051 0.000 1.386 276 V CA 0.460 62.794 62.300 0.056 0.000 1.053 276 V CB 0.121 31.987 31.823 0.071 0.000 0.857 276 V HN 0.848 nan 8.190 nan 0.000 0.436 277 G N -0.386 108.434 108.800 0.033 0.000 2.519 277 G HA2 0.555 4.515 3.960 -0.000 0.000 0.292 277 G HA3 0.555 4.515 3.960 -0.000 0.000 0.292 277 G C -1.945 172.768 174.900 -0.312 0.000 1.507 277 G CA -0.579 44.442 45.100 -0.133 0.000 0.806 277 G HN 0.172 nan 8.290 nan 0.000 0.523 278 E N -0.338 119.364 120.200 -0.831 0.000 2.314 278 E HA 0.595 4.945 4.350 -0.000 0.000 0.272 278 E C -1.655 174.352 176.600 -0.988 0.000 0.884 278 E CA -0.604 55.452 56.400 -0.574 0.000 0.753 278 E CB 2.836 32.409 29.700 -0.210 0.000 1.213 278 E HN 0.481 nan 8.360 nan 0.000 0.432 279 Y N -0.617 119.683 120.300 -0.000 0.000 2.625 279 Y HA 0.465 5.015 4.550 -0.000 0.000 0.338 279 Y C 0.046 175.919 175.900 -0.045 0.000 1.123 279 Y CA -0.927 57.159 58.100 -0.024 0.000 1.046 279 Y CB 2.305 40.742 38.460 -0.038 0.000 1.299 279 Y HN 0.429 nan 8.280 nan 0.000 0.464 280 T N -0.469 114.136 114.554 0.086 0.000 2.912 280 T HA 0.882 5.232 4.350 -0.000 0.000 0.299 280 T C -0.655 173.922 174.700 -0.206 0.000 1.052 280 T CA -0.280 61.784 62.100 -0.059 0.000 0.996 280 T CB 1.573 70.400 68.868 -0.067 0.000 1.070 280 T HN 1.171 nan 8.240 nan 0.000 0.465 281 G N 1.836 110.427 108.800 -0.350 0.000 2.695 281 G HA2 0.654 4.614 3.960 -0.000 0.000 0.290 281 G HA3 0.654 4.614 3.960 -0.000 0.000 0.290 281 G C -1.836 172.668 174.900 -0.661 0.000 1.410 281 G CA -0.813 43.992 45.100 -0.490 0.000 0.844 281 G HN 0.559 nan 8.290 nan 0.000 0.478 282 F N 0.977 120.843 119.950 -0.141 0.000 2.361 282 F HA 0.506 5.032 4.527 -0.000 0.000 0.364 282 F C 1.024 176.616 175.800 -0.345 0.000 1.117 282 F CA -0.919 56.890 58.000 -0.318 0.000 1.071 282 F CB 1.521 40.224 39.000 -0.495 0.000 1.188 282 F HN 0.078 nan 8.300 nan 0.000 0.464 283 R N 4.554 124.935 120.500 -0.199 0.000 2.389 283 R HA 0.204 4.544 4.340 -0.000 0.000 0.295 283 R C -2.291 173.907 176.300 -0.170 0.000 1.075 283 R CA -1.572 54.398 56.100 -0.217 0.000 1.005 283 R CB 0.235 30.330 30.300 -0.341 0.000 0.987 283 R HN 0.290 nan 8.270 nan 0.000 0.452 284 P HA 0.008 nan 4.420 nan 0.000 0.249 284 P C -0.247 177.040 177.300 -0.021 0.000 1.737 284 P CA 0.029 63.073 63.100 -0.093 0.000 1.128 284 P CB 0.262 31.951 31.700 -0.019 0.000 1.942 285 V N 4.567 124.475 119.914 -0.010 0.000 2.655 285 V HA 0.162 4.282 4.120 -0.000 0.000 0.300 285 V C 0.975 177.120 176.094 0.085 0.000 1.044 285 V CA 0.526 62.876 62.300 0.084 0.000 1.095 285 V CB -0.061 31.837 31.823 0.125 0.000 0.952 285 V HN 0.522 nan 8.190 nan 0.000 0.485 286 R N 4.325 124.894 120.500 0.114 0.000 2.633 286 R HA 0.273 4.613 4.340 -0.000 0.000 0.255 286 R C -2.356 174.018 176.300 0.124 0.000 1.106 286 R CA -1.066 55.097 56.100 0.105 0.000 0.959 286 R CB 2.023 32.380 30.300 0.095 0.000 1.259 286 R HN 0.416 nan 8.270 nan 0.000 0.453 287 P HA -0.227 nan 4.420 nan 0.000 0.218 287 P C -0.675 176.690 177.300 0.108 0.000 1.152 287 P CA 1.348 64.501 63.100 0.089 0.000 0.857 287 P CB 0.167 31.900 31.700 0.055 0.000 0.787 288 Q N -3.589 116.268 119.800 0.094 0.000 2.527 288 Q HA 0.336 4.676 4.340 -0.000 0.000 0.280 288 Q C -1.339 174.697 176.000 0.060 0.000 0.977 288 Q CA -0.914 54.953 55.803 0.106 0.000 0.837 288 Q CB 1.101 29.880 28.738 0.068 0.000 1.454 288 Q HN -0.313 nan 8.270 nan 0.000 0.387 289 V N 1.824 121.789 119.914 0.086 0.000 2.763 289 V HA 0.090 4.210 4.120 -0.000 0.000 0.306 289 V C 0.403 176.419 176.094 -0.129 0.000 1.059 289 V CA 0.298 62.566 62.300 -0.054 0.000 1.138 289 V CB 0.702 32.534 31.823 0.016 0.000 0.940 289 V HN 0.720 nan 8.190 nan 0.000 0.489 290 R N 4.731 125.010 120.500 -0.370 0.000 2.207 290 R HA 0.563 4.903 4.340 -0.000 0.000 0.334 290 R C -1.232 174.893 176.300 -0.293 0.000 1.013 290 R CA -0.613 55.242 56.100 -0.410 0.000 0.858 290 R CB 0.662 30.486 30.300 -0.793 0.000 1.094 290 R HN 0.494 nan 8.270 nan 0.000 0.457 291 L N 5.182 126.359 121.223 -0.077 0.000 2.563 291 L HA 0.430 4.770 4.340 -0.000 0.000 0.259 291 L C -1.638 175.271 176.870 0.064 0.000 1.034 291 L CA -0.168 54.672 54.840 -0.000 0.000 0.899 291 L CB 1.023 43.061 42.059 -0.035 0.000 1.159 291 L HN 0.879 nan 8.230 nan 0.000 0.456 292 E N 2.699 122.950 120.200 0.084 0.000 2.416 292 E HA 0.433 4.782 4.350 -0.000 0.000 0.280 292 E C -1.555 175.109 176.600 0.107 0.000 1.055 292 E CA -1.104 55.351 56.400 0.091 0.000 0.825 292 E CB 1.790 31.538 29.700 0.080 0.000 1.312 292 E HN 0.534 nan 8.360 nan 0.000 0.452 293 R N 0.595 121.131 120.500 0.060 0.000 2.531 293 R HA 0.325 4.665 4.340 -0.000 0.000 0.273 293 R C -0.734 175.583 176.300 0.027 0.000 1.070 293 R CA -0.040 56.070 56.100 0.016 0.000 1.112 293 R CB 1.002 31.302 30.300 -0.000 0.000 1.049 293 R HN 0.674 nan 8.270 nan 0.000 0.508 294 E N 2.103 122.283 120.200 -0.033 0.000 2.343 294 E HA 0.084 4.434 4.350 -0.000 0.000 0.288 294 E C -1.475 175.070 176.600 -0.092 0.000 0.907 294 E CA -0.501 55.886 56.400 -0.021 0.000 0.792 294 E CB 1.423 31.165 29.700 0.070 0.000 1.275 294 E HN 0.608 nan 8.360 nan 0.000 0.402 295 Q N 3.158 122.910 119.800 -0.079 0.000 2.260 295 Q HA 0.544 4.884 4.340 -0.000 0.000 0.242 295 Q C -0.410 175.503 176.000 -0.146 0.000 0.932 295 Q CA -0.408 55.331 55.803 -0.105 0.000 0.891 295 Q CB 1.688 30.375 28.738 -0.086 0.000 1.222 295 Q HN 0.428 nan 8.270 nan 0.000 0.453 296 L N 2.120 123.224 121.223 -0.199 0.000 2.476 296 L HA 0.474 4.814 4.340 -0.000 0.000 0.269 296 L C -0.636 175.929 176.870 -0.508 0.000 0.965 296 L CA -0.584 54.031 54.840 -0.375 0.000 0.845 296 L CB 1.932 43.745 42.059 -0.411 0.000 1.259 296 L HN 0.476 nan 8.230 nan 0.000 0.403 297 R N 3.214 123.399 120.500 -0.526 0.000 2.254 297 R HA 0.594 4.933 4.340 -0.000 0.000 0.318 297 R C -1.479 174.481 176.300 -0.567 0.000 1.031 297 R CA -0.348 55.523 56.100 -0.380 0.000 0.905 297 R CB 1.076 31.256 30.300 -0.200 0.000 1.050 297 R HN 0.253 nan 8.270 nan 0.000 0.456 298 F N 1.524 121.481 119.950 0.010 0.000 2.828 298 F HA 0.335 4.861 4.527 -0.000 0.000 0.355 298 F C 0.930 176.736 175.800 0.010 0.000 1.200 298 F CA -0.273 57.737 58.000 0.017 0.000 1.062 298 F CB 1.629 40.643 39.000 0.023 0.000 1.351 298 F HN 0.885 nan 8.300 nan 0.000 0.504 299 G N 1.837 110.737 108.800 0.167 0.000 2.527 299 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.268 299 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.268 299 G C 0.817 175.752 174.900 0.059 0.000 1.175 299 G CA 0.141 45.300 45.100 0.097 0.000 0.962 299 G HN 0.519 nan 8.290 nan 0.000 0.560 300 S N 0.736 116.465 115.700 0.048 0.000 2.634 300 S HA 0.475 4.945 4.470 -0.000 0.000 0.221 300 S C 0.690 175.306 174.600 0.027 0.000 0.952 300 S CA 0.965 59.182 58.200 0.028 0.000 0.930 300 S CB -0.112 63.101 63.200 0.020 0.000 0.780 300 S HN 1.624 nan 8.310 nan 0.000 0.498 301 S N 1.539 117.268 115.700 0.049 0.000 2.532 301 S HA 0.534 5.004 4.470 -0.000 0.000 0.299 301 S C -0.821 173.806 174.600 0.044 0.000 1.105 301 S CA -0.988 57.240 58.200 0.046 0.000 1.018 301 S CB 1.078 64.318 63.200 0.065 0.000 1.021 301 S HN 0.038 nan 8.310 nan 0.000 0.483 302 N N 1.757 120.460 118.700 0.005 0.000 2.513 302 N HA 0.561 5.300 4.740 -0.000 0.000 0.274 302 N C -0.741 174.772 175.510 0.005 0.000 1.189 302 N CA 0.085 53.118 53.050 -0.027 0.000 0.975 302 N CB 1.420 39.879 38.487 -0.048 0.000 1.157 302 N HN 0.759 nan 8.380 nan 0.000 0.465 303 T N 1.009 115.555 114.554 -0.013 0.000 2.971 303 T HA 0.226 4.575 4.350 -0.000 0.000 0.304 303 T C -0.821 173.852 174.700 -0.044 0.000 1.038 303 T CA -0.706 61.407 62.100 0.022 0.000 1.007 303 T CB 1.758 70.716 68.868 0.150 0.000 1.055 303 T HN 0.199 nan 8.240 nan 0.000 0.451 304 E N 2.212 122.381 120.200 -0.051 0.000 2.200 304 E HA 0.472 4.822 4.350 -0.000 0.000 0.283 304 E C -0.599 175.928 176.600 -0.122 0.000 1.015 304 E CA -0.295 56.053 56.400 -0.086 0.000 0.819 304 E CB 1.910 31.564 29.700 -0.077 0.000 1.081 304 E HN 0.282 nan 8.360 nan 0.000 0.397 305 V N 4.783 124.578 119.914 -0.198 0.000 2.715 305 V HA 0.510 4.630 4.120 -0.000 0.000 0.310 305 V C 0.045 175.960 176.094 -0.299 0.000 1.054 305 V CA -0.703 61.400 62.300 -0.330 0.000 0.928 305 V CB 1.798 33.256 31.823 -0.608 0.000 1.007 305 V HN 0.484 nan 8.190 nan 0.000 0.437 306 I N 3.185 123.582 120.570 -0.289 0.000 2.500 306 I HA 0.429 4.599 4.170 -0.000 0.000 0.286 306 I C -0.820 175.192 176.117 -0.175 0.000 1.063 306 I CA -0.576 60.620 61.300 -0.173 0.000 1.062 306 I CB 1.680 39.658 38.000 -0.038 0.000 1.223 306 I HN 0.638 nan 8.210 nan 0.000 0.435 307 H N 4.524 123.623 119.070 0.048 0.000 2.511 307 H HA 0.402 4.958 4.556 -0.000 0.000 0.346 307 H C -0.027 175.333 175.328 0.054 0.000 1.128 307 H CA -0.178 55.938 56.048 0.113 0.000 1.342 307 H CB 0.936 30.747 29.762 0.082 0.000 1.470 307 H HN 0.426 nan 8.280 nan 0.000 0.546 308 N N 2.353 121.216 118.700 0.271 0.000 2.827 308 N HA 0.077 4.816 4.740 -0.000 0.000 0.240 308 N C -2.049 173.677 175.510 0.360 0.000 1.352 308 N CA -0.542 52.622 53.050 0.189 0.000 0.760 308 N CB 0.220 38.804 38.487 0.162 0.000 1.426 308 N HN 0.609 nan 8.380 nan 0.000 0.561 309 Y N -0.888 119.475 120.300 0.104 0.000 2.677 309 Y HA 0.662 5.212 4.550 -0.000 0.000 0.334 309 Y C 0.491 176.266 175.900 -0.208 0.000 1.196 309 Y CA -0.749 57.385 58.100 0.056 0.000 1.059 309 Y CB 0.792 39.340 38.460 0.146 0.000 1.315 309 Y HN 0.299 nan 8.280 nan 0.000 0.455 310 G N 1.226 110.097 108.800 0.119 0.000 2.207 310 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 310 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 310 G C -0.482 174.324 174.900 -0.156 0.000 1.053 310 G CA 0.122 45.237 45.100 0.025 0.000 0.764 310 G HN 1.111 nan 8.290 nan 0.000 0.495 311 H N 0.082 119.153 119.070 0.002 0.000 2.566 311 H HA 0.418 4.974 4.556 -0.000 0.000 0.280 311 H C 2.259 177.149 175.328 -0.731 0.000 1.042 311 H CA 1.046 56.979 56.048 -0.192 0.000 1.168 311 H CB 0.027 29.772 29.762 -0.028 0.000 1.340 311 H HN 1.086 nan 8.280 nan 0.000 0.597 312 G N 0.985 109.599 108.800 -0.310 0.000 2.698 312 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.346 312 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.346 312 G C 1.459 176.182 174.900 -0.294 0.000 1.287 312 G CA 0.558 45.515 45.100 -0.238 0.000 0.990 312 G HN 0.600 nan 8.290 nan 0.000 0.545 313 G N -0.733 107.938 108.800 -0.214 0.000 3.523 313 G HA2 0.488 4.448 3.960 -0.000 0.000 0.270 313 G HA3 0.488 4.448 3.960 -0.000 0.000 0.270 313 G C 0.456 175.242 174.900 -0.190 0.000 1.134 313 G CA 1.095 46.161 45.100 -0.057 0.000 0.825 313 G HN 1.254 nan 8.290 nan 0.000 0.534 314 Y N -3.607 116.606 120.300 -0.146 0.000 2.768 314 Y HA 0.402 4.952 4.550 -0.000 0.000 0.249 314 Y C 1.635 177.479 175.900 -0.093 0.000 1.146 314 Y CA -1.234 56.730 58.100 -0.227 0.000 1.171 314 Y CB -0.267 37.965 38.460 -0.380 0.000 1.249 314 Y HN -0.067 nan 8.280 nan 0.000 0.567 315 G N 1.874 110.647 108.800 -0.046 0.000 2.469 315 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.219 315 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.219 315 G C 1.380 176.318 174.900 0.065 0.000 1.150 315 G CA 1.706 46.811 45.100 0.009 0.000 0.763 315 G HN 0.458 nan 8.290 nan 0.000 0.561 316 L N 0.039 121.283 121.223 0.035 0.000 2.044 316 L HA -0.034 4.305 4.340 -0.000 0.000 0.205 316 L C 3.158 180.180 176.870 0.254 0.000 1.075 316 L CA 1.431 56.322 54.840 0.086 0.000 0.747 316 L CB -0.835 41.216 42.059 -0.014 0.000 0.903 316 L HN 0.127 nan 8.230 nan 0.000 0.435 317 T N -0.224 114.338 114.554 0.013 0.000 2.822 317 T HA -0.198 4.152 4.350 -0.000 0.000 0.270 317 T C 1.552 176.267 174.700 0.026 0.000 1.064 317 T CA 1.430 63.348 62.100 -0.305 0.000 1.131 317 T CB 0.002 68.403 68.868 -0.778 0.000 0.858 317 T HN 0.276 nan 8.240 nan 0.000 0.483 318 I N 0.660 121.349 120.570 0.199 0.000 4.160 318 I HA 0.094 4.263 4.170 -0.000 0.000 0.325 318 I C 2.032 178.270 176.117 0.202 0.000 1.455 318 I CA -0.205 61.252 61.300 0.262 0.000 1.142 318 I CB 0.131 38.306 38.000 0.291 0.000 1.262 318 I HN 0.308 nan 8.210 nan 0.000 0.483 319 H N 0.553 119.716 119.070 0.155 0.000 2.289 319 H HA -0.321 4.235 4.556 -0.000 0.000 0.296 319 H C 1.880 177.265 175.328 0.096 0.000 1.091 319 H CA 1.992 58.085 56.048 0.074 0.000 1.274 319 H CB -1.169 28.687 29.762 0.156 0.000 1.364 319 H HN 0.617 nan 8.280 nan 0.000 0.490 320 W N 2.969 123.740 121.300 -0.881 0.000 2.342 320 W HA -0.133 4.527 4.660 -0.000 0.000 0.297 320 W C 2.568 178.899 176.519 -0.314 0.000 1.213 320 W CA 1.671 58.645 57.345 -0.620 0.000 1.251 320 W CB -0.393 28.634 29.460 -0.722 0.000 1.136 320 W HN 0.407 nan 8.180 nan 0.000 0.526 321 G N 0.414 109.144 108.800 -0.117 0.000 2.459 321 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.217 321 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.217 321 G C 1.481 176.000 174.900 -0.634 0.000 1.183 321 G CA 1.629 46.657 45.100 -0.121 0.000 0.776 321 G HN 0.345 nan 8.290 nan 0.000 0.552 322 C N 1.091 119.915 119.300 -0.794 0.000 2.432 322 C HA 0.144 4.604 4.460 -0.000 0.000 0.277 322 C C 3.552 178.202 174.990 -0.567 0.000 1.249 322 C CA 0.766 59.223 59.018 -0.935 0.000 1.725 322 C CB -1.167 26.242 27.740 -0.552 0.000 2.028 322 C HN 0.586 nan 8.230 nan 0.000 0.477 323 A N 0.605 123.127 122.820 -0.497 0.000 1.958 323 A HA -0.178 4.142 4.320 -0.000 0.000 0.221 323 A C 2.141 179.408 177.584 -0.527 0.000 1.178 323 A CA 1.775 53.519 52.037 -0.489 0.000 0.642 323 A CB -0.660 17.977 19.000 -0.603 0.000 0.816 323 A HN 0.661 nan 8.150 nan 0.000 0.453 324 L N -1.379 119.465 121.223 -0.632 0.000 2.005 324 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 324 L C 2.692 179.435 176.870 -0.211 0.000 1.072 324 L CA 1.782 56.364 54.840 -0.431 0.000 0.744 324 L CB -0.653 41.191 42.059 -0.360 0.000 0.895 324 L HN 0.451 nan 8.230 nan 0.000 0.433 325 E N 0.354 120.432 120.200 -0.204 0.000 2.086 325 E HA -0.217 4.133 4.350 -0.000 0.000 0.200 325 E C 2.063 178.637 176.600 -0.042 0.000 1.012 325 E CA 1.703 58.064 56.400 -0.065 0.000 0.812 325 E CB -0.339 29.292 29.700 -0.115 0.000 0.743 325 E HN 0.187 nan 8.360 nan 0.000 0.453 326 V N 0.662 120.509 119.914 -0.111 0.000 2.287 326 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 326 V C 2.373 178.503 176.094 0.059 0.000 1.053 326 V CA 1.969 64.249 62.300 -0.034 0.000 1.027 326 V CB -1.062 30.714 31.823 -0.079 0.000 0.646 326 V HN 0.495 nan 8.190 nan 0.000 0.447 327 A N -0.385 122.446 122.820 0.019 0.000 1.917 327 A HA -0.326 3.993 4.320 -0.000 0.000 0.219 327 A C 2.320 180.105 177.584 0.336 0.000 1.182 327 A CA 2.436 54.581 52.037 0.180 0.000 0.633 327 A CB -0.558 18.473 19.000 0.052 0.000 0.819 327 A HN 0.566 nan 8.150 nan 0.000 0.448 328 K N -0.250 120.250 120.400 0.168 0.000 2.001 328 K HA -0.151 4.169 4.320 -0.000 0.000 0.214 328 K C 1.911 178.604 176.600 0.154 0.000 1.050 328 K CA 1.867 58.249 56.287 0.159 0.000 0.934 328 K CB -0.396 32.161 32.500 0.095 0.000 0.718 328 K HN 0.497 nan 8.250 nan 0.000 0.443 329 L N 0.082 121.377 121.223 0.120 0.000 2.083 329 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 329 L C 2.504 179.415 176.870 0.068 0.000 1.083 329 L CA 1.033 55.919 54.840 0.078 0.000 0.752 329 L CB -0.613 41.485 42.059 0.064 0.000 0.899 329 L HN 0.233 nan 8.230 nan 0.000 0.433 330 F N 1.469 121.406 119.950 -0.023 0.000 2.161 330 F HA -0.143 4.383 4.527 -0.000 0.000 0.300 330 F C 2.168 177.859 175.800 -0.182 0.000 1.089 330 F CA 1.408 59.349 58.000 -0.100 0.000 1.282 330 F CB -0.562 38.383 39.000 -0.090 0.000 1.010 330 F HN -0.028 nan 8.300 nan 0.000 0.485 331 G N 0.753 109.543 108.800 -0.016 0.000 2.421 331 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 331 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 331 G C 1.776 176.557 174.900 -0.198 0.000 1.171 331 G CA 0.707 45.736 45.100 -0.118 0.000 0.775 331 G HN 0.190 nan 8.290 nan 0.000 0.543 332 K N 0.430 120.776 120.400 -0.090 0.000 2.044 332 K HA -0.075 4.245 4.320 -0.000 0.000 0.210 332 K C 2.588 179.086 176.600 -0.170 0.000 1.049 332 K CA 0.914 57.148 56.287 -0.088 0.000 0.927 332 K CB -1.223 31.251 32.500 -0.043 0.000 0.713 332 K HN 0.245 nan 8.250 nan 0.000 0.443 333 V N 2.015 121.784 119.914 -0.242 0.000 2.282 333 V HA -0.257 3.863 4.120 -0.000 0.000 0.249 333 V C 2.472 178.351 176.094 -0.358 0.000 1.057 333 V CA 1.644 63.769 62.300 -0.292 0.000 1.032 333 V CB -0.412 31.190 31.823 -0.368 0.000 0.645 333 V HN 0.233 nan 8.190 nan 0.000 0.447 334 L N -0.657 120.249 121.223 -0.529 0.000 2.083 334 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 334 L C 2.527 179.261 176.870 -0.228 0.000 1.083 334 L CA 1.646 56.230 54.840 -0.426 0.000 0.752 334 L CB -0.694 41.062 42.059 -0.506 0.000 0.899 334 L HN 0.419 nan 8.230 nan 0.000 0.433 335 E N 0.269 120.364 120.200 -0.175 0.000 2.038 335 E HA -0.251 4.099 4.350 -0.000 0.000 0.195 335 E C 2.035 178.581 176.600 -0.090 0.000 1.000 335 E CA 1.502 57.844 56.400 -0.097 0.000 0.803 335 E CB -0.170 29.493 29.700 -0.063 0.000 0.750 335 E HN 0.560 nan 8.360 nan 0.000 0.448 336 E N 0.679 120.818 120.200 -0.102 0.000 2.130 336 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 336 E C 1.940 178.490 176.600 -0.084 0.000 0.998 336 E CA 0.829 57.179 56.400 -0.084 0.000 0.806 336 E CB -0.209 29.438 29.700 -0.088 0.000 0.738 336 E HN 0.197 nan 8.360 nan 0.000 0.459 337 R N 0.592 121.026 120.500 -0.110 0.000 2.323 337 R HA 0.040 4.380 4.340 -0.000 0.000 0.198 337 R C 0.071 176.326 176.300 -0.075 0.000 0.988 337 R CA 0.079 56.123 56.100 -0.094 0.000 1.041 337 R CB -0.081 30.148 30.300 -0.118 0.000 0.926 337 R HN 0.124 nan 8.270 nan 0.000 0.476 338 N N 0.444 119.101 118.700 -0.072 0.000 2.780 338 N HA -0.194 4.546 4.740 -0.000 0.000 0.248 338 N C -0.480 174.999 175.510 -0.050 0.000 1.102 338 N CA 1.110 54.129 53.050 -0.051 0.000 0.697 338 N CB -1.015 37.450 38.487 -0.037 0.000 1.028 338 N HN 0.177 nan 8.380 nan 0.000 0.554 339 L N 0.000 121.179 121.223 -0.073 0.000 2.949 339 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 339 L CA 0.000 54.801 54.840 -0.065 0.000 0.813 339 L CB 0.000 42.042 42.059 -0.028 0.000 0.961 339 L HN 0.000 nan 8.230 nan 0.000 0.502