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 2nyt_1_C DATA FIRST_RESID 40 DATA SEQUENCE MIVTGERLPA NFFKFQFRNV EYSSGRNKTF LCYVVEAQGK GGQVQASRGY DATA SEQUENCE LEDEHAAAHA EEAFFNTILP AFDPALRYNV TWYVSSSPCA ACADRIIKTL DATA SEQUENCE SKTKNLRLLI LVGRLFMWEE PEIQAALKKL KEAGCKLRIM KPQDFEYVWQ DATA SEQUENCE NFVEQEEGES KAFQPWEDIQ ENFLYYEEKL ADILK 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 40 M HA 0.000 nan 4.480 nan 0.000 0.227 40 M C 0.000 176.283 176.300 -0.028 0.000 1.140 40 M CA 0.000 55.270 55.300 -0.050 0.000 0.988 40 M CB 0.000 32.613 32.600 0.022 0.000 1.302 41 I N 4.166 124.618 120.570 -0.196 0.000 2.379 41 I HA 0.300 4.470 4.170 0.001 0.000 0.290 41 I C -0.261 175.745 176.117 -0.184 0.000 1.063 41 I CA -0.683 60.413 61.300 -0.340 0.000 1.351 41 I CB 1.452 39.078 38.000 -0.623 0.000 1.410 41 I HN -0.052 nan 8.210 nan 0.000 0.505 42 V N 6.382 126.271 119.914 -0.042 0.000 2.364 42 V HA 0.397 4.517 4.120 0.001 0.000 0.272 42 V C 0.237 176.341 176.094 0.017 0.000 1.036 42 V CA -0.089 62.195 62.300 -0.026 0.000 0.880 42 V CB 1.046 32.880 31.823 0.019 0.000 0.991 42 V HN 0.814 nan 8.190 nan 0.000 0.460 43 T N 2.824 117.368 114.554 -0.016 0.000 2.883 43 T HA 0.494 4.844 4.350 0.001 0.000 0.296 43 T C 1.007 175.732 174.700 0.040 0.000 1.117 43 T CA 0.090 62.221 62.100 0.053 0.000 1.006 43 T CB 1.985 70.910 68.868 0.095 0.000 1.191 43 T HN 0.618 nan 8.240 nan 0.000 0.508 44 G N -0.096 108.748 108.800 0.073 0.000 2.539 44 G HA2 0.103 4.063 3.960 0.001 0.000 0.215 44 G HA3 0.103 4.063 3.960 0.001 0.000 0.215 44 G C 0.498 175.447 174.900 0.083 0.000 1.141 44 G CA 0.056 45.192 45.100 0.060 0.000 0.806 44 G HN 0.608 nan 8.290 nan 0.000 0.533 45 E N 0.085 120.364 120.200 0.132 0.000 2.452 45 E HA 0.206 4.557 4.350 0.001 0.000 0.261 45 E C 1.323 178.047 176.600 0.207 0.000 0.987 45 E CA 0.038 56.543 56.400 0.175 0.000 0.926 45 E CB 1.002 30.863 29.700 0.267 0.000 0.934 45 E HN 0.141 nan 8.360 nan 0.000 0.452 46 R N 2.970 123.582 120.500 0.187 0.000 2.142 46 R HA 0.290 4.631 4.340 0.001 0.000 0.204 46 R C 0.045 176.494 176.300 0.248 0.000 1.059 46 R CA 0.023 56.253 56.100 0.216 0.000 1.055 46 R CB -0.037 30.338 30.300 0.124 0.000 0.976 46 R HN 0.534 nan 8.270 nan 0.000 0.483 47 L N 1.865 123.157 121.223 0.115 0.000 2.331 47 L HA 0.356 4.696 4.340 0.001 0.000 0.278 47 L C -2.046 174.723 176.870 -0.167 0.000 1.106 47 L CA -1.858 52.962 54.840 -0.033 0.000 0.824 47 L CB 1.333 43.380 42.059 -0.019 0.000 1.142 47 L HN 0.037 nan 8.230 nan 0.000 0.443 48 P HA -0.185 nan 4.420 nan 0.000 0.214 48 P C 1.305 178.633 177.300 0.046 0.000 1.163 48 P CA 2.298 65.064 63.100 -0.558 0.000 0.883 48 P CB 0.087 31.406 31.700 -0.635 0.000 0.788 49 A N -0.302 122.488 122.820 -0.050 0.000 1.892 49 A HA -0.289 4.031 4.320 0.001 0.000 0.218 49 A C 2.216 179.580 177.584 -0.366 0.000 1.188 49 A CA 2.197 53.959 52.037 -0.459 0.000 0.631 49 A CB -1.593 17.254 19.000 -0.255 0.000 0.822 49 A HN 0.158 nan 8.150 nan 0.000 0.447 50 N N -1.318 117.328 118.700 -0.091 0.000 2.142 50 N HA -0.126 4.614 4.740 0.001 0.000 0.186 50 N C 1.528 177.108 175.510 0.117 0.000 1.023 50 N CA 1.551 54.659 53.050 0.095 0.000 0.852 50 N CB -0.529 38.063 38.487 0.176 0.000 0.998 50 N HN 0.554 nan 8.380 nan 0.000 0.424 51 F N 1.221 121.148 119.950 -0.039 0.000 2.046 51 F HA -0.130 4.398 4.527 0.001 0.000 0.297 51 F C 1.909 177.571 175.800 -0.230 0.000 1.123 51 F CA 1.429 59.370 58.000 -0.098 0.000 1.199 51 F CB -0.739 38.224 39.000 -0.061 0.000 0.972 51 F HN -0.118 nan 8.300 nan 0.000 0.474 52 F N 0.340 120.137 119.950 -0.256 0.000 2.365 52 F HA -0.086 4.441 4.527 -0.000 0.000 0.300 52 F C 1.973 177.555 175.800 -0.362 0.000 1.090 52 F CA 1.010 58.805 58.000 -0.342 0.000 1.408 52 F CB -0.449 38.462 39.000 -0.150 0.000 1.060 52 F HN -0.092 nan 8.300 nan 0.000 0.534 53 K N -1.309 118.838 120.400 -0.422 0.000 2.356 53 K HA 0.135 4.456 4.320 0.001 0.000 0.195 53 K C 0.740 176.803 176.600 -0.895 0.000 1.037 53 K CA 0.775 56.645 56.287 -0.696 0.000 1.014 53 K CB -0.032 31.873 32.500 -0.993 0.000 0.815 53 K HN 0.196 nan 8.250 nan 0.000 0.507 54 F N -1.516 118.295 119.950 -0.231 0.000 2.102 54 F HA 0.091 4.618 4.527 0.000 0.000 0.245 54 F C 1.692 177.312 175.800 -0.301 0.000 1.049 54 F CA -0.550 57.322 58.000 -0.213 0.000 1.227 54 F CB -0.087 38.823 39.000 -0.150 0.000 1.527 54 F HN -0.335 nan 8.300 nan 0.000 0.624 55 Q N 0.395 120.096 119.800 -0.165 0.000 2.234 55 Q HA -0.154 4.187 4.340 0.001 0.000 0.206 55 Q C 1.612 177.098 176.000 -0.857 0.000 0.980 55 Q CA 1.416 57.004 55.803 -0.357 0.000 0.869 55 Q CB -0.401 28.206 28.738 -0.217 0.000 0.912 55 Q HN 0.430 nan 8.270 nan 0.000 0.436 56 F N 0.652 119.830 119.950 -1.286 0.000 2.811 56 F HA 0.142 4.669 4.527 -0.001 0.000 0.301 56 F C 0.682 176.059 175.800 -0.706 0.000 1.151 56 F CA -0.282 56.859 58.000 -1.432 0.000 1.412 56 F CB 0.144 38.444 39.000 -1.167 0.000 1.113 56 F HN -0.188 nan 8.300 nan 0.000 0.579 57 R N 1.658 121.858 120.500 -0.499 0.000 2.537 57 R HA 0.050 4.391 4.340 0.001 0.000 0.280 57 R C -0.807 175.289 176.300 -0.339 0.000 1.058 57 R CA 0.094 55.975 56.100 -0.365 0.000 1.057 57 R CB 0.095 30.250 30.300 -0.242 0.000 0.973 57 R HN 0.216 nan 8.270 nan 0.000 0.438 58 N N 3.410 121.900 118.700 -0.351 0.000 2.524 58 N HA 0.170 4.911 4.740 0.001 0.000 0.261 58 N C -1.515 173.756 175.510 -0.399 0.000 0.998 58 N CA -0.594 52.266 53.050 -0.317 0.000 0.915 58 N CB 1.503 39.803 38.487 -0.312 0.000 1.187 58 N HN 0.254 nan 8.380 nan 0.000 0.507 59 V N 2.906 122.564 119.914 -0.427 0.000 2.572 59 V HA 0.149 4.270 4.120 0.001 0.000 0.291 59 V C 0.778 176.472 176.094 -0.666 0.000 1.039 59 V CA 0.176 62.123 62.300 -0.587 0.000 1.055 59 V CB 1.193 32.698 31.823 -0.529 0.000 0.969 59 V HN 0.685 nan 8.190 nan 0.000 0.482 60 E N 2.930 122.657 120.200 -0.789 0.000 2.734 60 E HA 0.162 4.513 4.350 0.001 0.000 0.211 60 E C -0.292 176.192 176.600 -0.193 0.000 0.991 60 E CA -0.302 55.712 56.400 -0.644 0.000 1.065 60 E CB 0.404 29.588 29.700 -0.861 0.000 1.047 60 E HN 0.737 nan 8.360 nan 0.000 0.470 61 Y N 2.029 122.251 120.300 -0.129 0.000 2.802 61 Y HA -0.167 4.384 4.550 0.001 0.000 0.333 61 Y C 2.105 178.121 175.900 0.192 0.000 1.244 61 Y CA 0.090 58.260 58.100 0.116 0.000 1.558 61 Y CB 0.453 38.954 38.460 0.068 0.000 1.233 61 Y HN 0.109 nan 8.280 nan 0.000 0.547 62 S N 0.921 116.867 115.700 0.410 0.000 2.441 62 S HA -0.183 4.287 4.470 0.001 0.000 0.242 62 S C 0.658 175.389 174.600 0.218 0.000 1.018 62 S CA 0.982 59.353 58.200 0.284 0.000 0.988 62 S CB -0.381 62.940 63.200 0.202 0.000 0.778 62 S HN 0.600 nan 8.310 nan 0.000 0.498 63 S N -0.627 115.197 115.700 0.206 0.000 2.667 63 S HA 0.777 5.247 4.470 0.001 0.000 0.292 63 S C 0.263 174.966 174.600 0.172 0.000 1.126 63 S CA -0.347 57.943 58.200 0.151 0.000 0.881 63 S CB 1.294 64.544 63.200 0.084 0.000 1.132 63 S HN 1.677 nan 8.310 nan 0.000 0.492 64 G N 0.888 109.770 108.800 0.136 0.000 2.782 64 G HA2 -0.097 3.863 3.960 0.001 0.000 0.228 64 G HA3 -0.097 3.863 3.960 0.001 0.000 0.228 64 G C -0.917 174.080 174.900 0.162 0.000 1.372 64 G CA -0.467 44.716 45.100 0.137 0.000 0.862 64 G HN 1.028 nan 8.290 nan 0.000 0.547 65 R N 0.981 121.579 120.500 0.163 0.000 2.564 65 R HA 0.342 4.683 4.340 0.001 0.000 0.282 65 R C 0.021 176.441 176.300 0.200 0.000 1.573 65 R CA -0.705 55.495 56.100 0.168 0.000 1.588 65 R CB 0.410 30.802 30.300 0.154 0.000 1.154 65 R HN 0.534 nan 8.270 nan 0.000 0.606 66 N N 1.899 120.641 118.700 0.070 0.000 2.385 66 N HA 0.089 4.829 4.740 0.001 0.000 0.291 66 N C -0.152 175.238 175.510 -0.201 0.000 1.298 66 N CA -0.672 52.336 53.050 -0.070 0.000 0.955 66 N CB 0.369 38.800 38.487 -0.094 0.000 1.096 66 N HN 0.334 nan 8.380 nan 0.000 0.543 67 K N -1.051 119.182 120.400 -0.280 0.000 2.098 67 K HA 0.520 4.840 4.320 0.001 0.000 0.257 67 K C -0.736 175.750 176.600 -0.190 0.000 0.999 67 K CA -0.656 55.494 56.287 -0.229 0.000 0.924 67 K CB 0.957 33.331 32.500 -0.209 0.000 1.028 67 K HN 0.642 nan 8.250 nan 0.000 0.466 68 T N -1.253 113.230 114.554 -0.119 0.000 2.903 68 T HA 0.629 4.980 4.350 0.001 0.000 0.299 68 T C -1.199 173.499 174.700 -0.004 0.000 1.093 68 T CA -0.827 61.203 62.100 -0.116 0.000 1.002 68 T CB 0.848 69.640 68.868 -0.128 0.000 1.127 68 T HN 0.625 nan 8.240 nan 0.000 0.488 69 F N 1.326 121.143 119.950 -0.223 0.000 2.628 69 F HA 0.778 5.307 4.527 0.002 0.000 0.309 69 F C -2.064 173.596 175.800 -0.232 0.000 1.108 69 F CA -1.026 56.870 58.000 -0.174 0.000 0.971 69 F CB 1.959 40.820 39.000 -0.232 0.000 1.279 69 F HN 0.890 nan 8.300 nan 0.000 0.441 70 L N 5.542 126.652 121.223 -0.189 0.000 2.787 70 L HA 0.501 4.841 4.340 0.001 0.000 0.260 70 L C -1.873 174.995 176.870 -0.002 0.000 0.921 70 L CA -0.165 54.615 54.840 -0.099 0.000 0.984 70 L CB 1.109 42.996 42.059 -0.287 0.000 1.519 70 L HN 0.783 nan 8.230 nan 0.000 0.452 71 C N 3.666 123.029 119.300 0.105 0.000 2.366 71 C HA 0.872 5.332 4.460 0.001 0.000 0.345 71 C C -0.527 174.516 174.990 0.087 0.000 1.209 71 C CA -0.450 58.531 59.018 -0.061 0.000 2.050 71 C CB 0.769 28.158 27.740 -0.585 0.000 2.359 71 C HN 0.725 nan 8.230 nan 0.000 0.527 72 Y N -0.531 119.912 120.300 0.239 0.000 2.644 72 Y HA 0.881 5.429 4.550 -0.003 0.000 0.338 72 Y C -1.256 175.033 175.900 0.649 0.000 1.119 72 Y CA -1.541 56.812 58.100 0.422 0.000 1.060 72 Y CB 0.800 39.451 38.460 0.318 0.000 1.294 72 Y HN 0.315 nan 8.280 nan 0.000 0.472 73 V N 2.008 122.419 119.914 0.829 0.000 2.668 73 V HA 0.609 4.730 4.120 0.001 0.000 0.304 73 V C -1.243 175.186 176.094 0.558 0.000 1.071 73 V CA -0.749 61.943 62.300 0.654 0.000 0.894 73 V CB 1.766 33.941 31.823 0.586 0.000 1.008 73 V HN 0.759 nan 8.190 nan 0.000 0.425 74 V N 4.251 124.462 119.914 0.495 0.000 2.540 74 V HA 0.613 4.734 4.120 0.001 0.000 0.302 74 V C -0.528 175.736 176.094 0.283 0.000 1.035 74 V CA -0.558 61.987 62.300 0.409 0.000 0.873 74 V CB 2.083 34.166 31.823 0.433 0.000 0.992 74 V HN 0.950 nan 8.190 nan 0.000 0.428 75 E N 3.032 123.370 120.200 0.231 0.000 2.302 75 E HA 0.679 5.029 4.350 0.001 0.000 0.263 75 E C -0.851 175.781 176.600 0.053 0.000 0.897 75 E CA -0.523 55.955 56.400 0.129 0.000 0.809 75 E CB 2.312 32.080 29.700 0.114 0.000 1.270 75 E HN 0.796 nan 8.360 nan 0.000 0.410 76 A N 3.406 126.190 122.820 -0.060 0.000 2.318 76 A HA 0.446 4.766 4.320 0.001 0.000 0.324 76 A C -0.621 176.868 177.584 -0.157 0.000 1.170 76 A CA -0.611 51.269 52.037 -0.262 0.000 0.810 76 A CB 1.370 19.992 19.000 -0.629 0.000 1.198 76 A HN 0.558 nan 8.150 nan 0.000 0.484 77 Q N 2.069 121.789 119.800 -0.134 0.000 2.342 77 Q HA 0.641 4.982 4.340 0.001 0.000 0.267 77 Q C -0.696 175.260 176.000 -0.073 0.000 1.038 77 Q CA -0.625 55.134 55.803 -0.073 0.000 0.832 77 Q CB 2.124 30.841 28.738 -0.035 0.000 1.323 77 Q HN 0.911 nan 8.270 nan 0.000 0.448 78 G N 2.504 111.275 108.800 -0.048 0.000 2.707 78 G HA2 0.255 4.216 3.960 0.001 0.000 0.299 78 G HA3 0.255 4.216 3.960 0.001 0.000 0.299 78 G C -1.302 173.589 174.900 -0.016 0.000 1.442 78 G CA -0.750 44.331 45.100 -0.032 0.000 1.009 78 G HN 0.645 nan 8.290 nan 0.000 0.515 79 K N 1.343 121.739 120.400 -0.008 0.000 2.079 79 K HA 0.421 4.742 4.320 0.001 0.000 0.255 79 K C 1.162 177.761 176.600 -0.002 0.000 1.114 79 K CA 0.959 57.244 56.287 -0.003 0.000 1.056 79 K CB -0.351 32.148 32.500 0.000 0.000 1.176 79 K HN 0.826 nan 8.250 nan 0.000 0.353 80 G N 1.329 110.128 108.800 -0.003 0.000 4.470 80 G HA2 0.125 4.085 3.960 0.001 0.000 0.220 80 G HA3 0.125 4.085 3.960 0.001 0.000 0.220 80 G C 0.557 175.456 174.900 -0.002 0.000 0.780 80 G CA -0.105 44.994 45.100 -0.001 0.000 0.977 80 G HN 0.797 nan 8.290 nan 0.000 0.749 81 G N -0.342 108.455 108.800 -0.004 0.000 2.175 81 G HA2 -0.213 3.748 3.960 0.001 0.000 0.244 81 G HA3 -0.213 3.748 3.960 0.001 0.000 0.244 81 G C 0.189 175.085 174.900 -0.006 0.000 0.982 81 G CA 0.431 45.529 45.100 -0.004 0.000 0.641 81 G HN 0.874 nan 8.290 nan 0.000 0.527 82 Q N 0.149 119.943 119.800 -0.010 0.000 2.295 82 Q HA 0.604 4.945 4.340 0.001 0.000 0.259 82 Q C -0.299 175.686 176.000 -0.025 0.000 0.976 82 Q CA -0.302 55.492 55.803 -0.015 0.000 0.923 82 Q CB 2.357 31.084 28.738 -0.017 0.000 1.185 82 Q HN 0.261 nan 8.270 nan 0.000 0.410 83 V N 2.833 122.735 119.914 -0.020 0.000 2.733 83 V HA 0.342 4.462 4.120 0.001 0.000 0.306 83 V C -0.808 175.278 176.094 -0.014 0.000 1.084 83 V CA -0.877 61.410 62.300 -0.022 0.000 0.905 83 V CB 2.025 33.843 31.823 -0.009 0.000 1.010 83 V HN 0.749 nan 8.190 nan 0.000 0.424 84 Q N 2.689 122.477 119.800 -0.020 0.000 2.285 84 Q HA 0.818 5.158 4.340 0.001 0.000 0.269 84 Q C -0.784 175.239 176.000 0.037 0.000 1.030 84 Q CA -0.585 55.222 55.803 0.008 0.000 0.788 84 Q CB 2.773 31.512 28.738 0.001 0.000 1.266 84 Q HN 0.951 nan 8.270 nan 0.000 0.438 85 A N 1.733 124.590 122.820 0.062 0.000 2.569 85 A HA 0.630 4.951 4.320 0.001 0.000 0.282 85 A C -0.550 177.101 177.584 0.112 0.000 1.165 85 A CA -0.539 51.555 52.037 0.095 0.000 0.747 85 A CB 0.835 19.881 19.000 0.076 0.000 1.215 85 A HN 0.649 nan 8.150 nan 0.000 0.431 86 S N 1.891 117.691 115.700 0.167 0.000 2.739 86 S HA 0.923 5.393 4.470 0.001 0.000 0.306 86 S C -0.220 174.518 174.600 0.230 0.000 1.115 86 S CA -0.791 57.515 58.200 0.177 0.000 0.985 86 S CB 1.900 65.225 63.200 0.208 0.000 1.133 86 S HN 0.965 nan 8.310 nan 0.000 0.541 87 R N -0.380 120.219 120.500 0.164 0.000 2.561 87 R HA 0.601 4.942 4.340 0.001 0.000 0.266 87 R C -0.458 175.809 176.300 -0.055 0.000 1.091 87 R CA -0.072 56.082 56.100 0.091 0.000 0.927 87 R CB 1.340 31.609 30.300 -0.051 0.000 1.240 87 R HN 1.137 nan 8.270 nan 0.000 0.449 88 G N 1.780 110.394 108.800 -0.310 0.000 2.578 88 G HA2 0.422 4.382 3.960 0.001 0.000 0.302 88 G HA3 0.422 4.382 3.960 0.001 0.000 0.302 88 G C -2.110 172.591 174.900 -0.331 0.000 1.243 88 G CA -0.130 44.798 45.100 -0.287 0.000 0.843 88 G HN 0.654 nan 8.290 nan 0.000 0.486 89 Y N -1.602 118.512 120.300 -0.311 0.000 2.689 89 Y HA 0.828 5.377 4.550 -0.002 0.000 0.333 89 Y C -2.237 173.617 175.900 -0.077 0.000 1.208 89 Y CA -1.423 56.566 58.100 -0.185 0.000 1.055 89 Y CB 1.810 40.194 38.460 -0.126 0.000 1.304 89 Y HN 1.182 nan 8.280 nan 0.000 0.455 90 L N 2.522 123.424 121.223 -0.534 0.000 2.472 90 L HA 0.717 5.058 4.340 0.001 0.000 0.260 90 L C -1.630 174.864 176.870 -0.627 0.000 0.963 90 L CA -0.336 54.133 54.840 -0.618 0.000 0.829 90 L CB 2.320 44.255 42.059 -0.207 0.000 1.348 90 L HN 0.972 nan 8.230 nan 0.000 0.408 91 E N 2.006 121.896 120.200 -0.517 0.000 2.412 91 E HA 0.690 5.040 4.350 0.001 0.000 0.279 91 E C -2.029 174.497 176.600 -0.123 0.000 0.984 91 E CA -0.861 55.368 56.400 -0.285 0.000 0.788 91 E CB 2.428 32.033 29.700 -0.158 0.000 1.277 91 E HN 0.500 nan 8.360 nan 0.000 0.455 92 D N 0.041 120.417 120.400 -0.041 0.000 2.803 92 D HA 0.139 4.779 4.640 0.001 0.000 0.218 92 D C -0.203 176.087 176.300 -0.016 0.000 1.245 92 D CA -0.408 53.578 54.000 -0.024 0.000 0.821 92 D CB 2.292 43.070 40.800 -0.036 0.000 1.626 92 D HN 0.606 nan 8.370 nan 0.000 0.487 93 E N 0.361 120.560 120.200 -0.000 0.000 2.072 93 E HA -0.065 4.285 4.350 0.001 0.000 0.190 93 E C 0.133 176.613 176.600 -0.200 0.000 0.982 93 E CA 0.736 57.108 56.400 -0.046 0.000 0.803 93 E CB 0.331 30.059 29.700 0.047 0.000 0.755 93 E HN 0.312 nan 8.360 nan 0.000 0.453 94 H N -0.975 118.098 119.070 0.006 0.000 2.490 94 H HA 0.364 4.921 4.556 0.001 0.000 0.230 94 H C -1.149 174.182 175.328 0.005 0.000 1.417 94 H CA -0.317 55.734 56.048 0.006 0.000 1.449 94 H CB 0.639 30.409 29.762 0.013 0.000 1.649 94 H HN 0.031 nan 8.280 nan 0.000 0.519 95 A N 0.818 123.671 122.820 0.056 0.000 2.354 95 A HA 0.545 4.865 4.320 0.001 0.000 0.269 95 A C 1.320 178.952 177.584 0.080 0.000 1.109 95 A CA 0.359 52.425 52.037 0.048 0.000 0.800 95 A CB 0.583 19.586 19.000 0.005 0.000 1.045 95 A HN 0.670 nan 8.150 nan 0.000 0.489 96 A N 1.980 124.846 122.820 0.076 0.000 1.929 96 A HA 0.424 4.745 4.320 0.001 0.000 0.216 96 A C 1.379 179.033 177.584 0.116 0.000 1.176 96 A CA 1.567 53.656 52.037 0.087 0.000 0.628 96 A CB -0.482 18.553 19.000 0.058 0.000 0.816 96 A HN 1.756 nan 8.150 nan 0.000 0.444 97 A N -0.764 122.117 122.820 0.102 0.000 2.320 97 A HA 0.604 4.925 4.320 0.001 0.000 0.334 97 A C -0.312 177.391 177.584 0.199 0.000 1.147 97 A CA -0.640 51.471 52.037 0.124 0.000 0.820 97 A CB 0.179 19.215 19.000 0.059 0.000 1.218 97 A HN 0.585 nan 8.150 nan 0.000 0.482 98 H N 0.411 119.470 119.070 -0.018 0.000 2.607 98 H HA 0.300 4.856 4.556 0.000 0.000 0.367 98 H C 1.600 176.873 175.328 -0.093 0.000 1.181 98 H CA -0.185 55.828 56.048 -0.058 0.000 1.402 98 H CB 1.175 30.907 29.762 -0.050 0.000 1.474 98 H HN 0.826 nan 8.280 nan 0.000 0.596 99 A N 2.386 125.179 122.820 -0.046 0.000 1.927 99 A HA -0.302 4.019 4.320 0.001 0.000 0.220 99 A C 2.070 179.505 177.584 -0.248 0.000 1.185 99 A CA 2.163 54.090 52.037 -0.182 0.000 0.639 99 A CB -0.519 18.313 19.000 -0.280 0.000 0.820 99 A HN 0.787 nan 8.150 nan 0.000 0.451 100 E N 0.082 120.162 120.200 -0.200 0.000 2.085 100 E HA -0.182 4.169 4.350 0.001 0.000 0.194 100 E C 1.963 178.626 176.600 0.104 0.000 0.994 100 E CA 1.696 58.010 56.400 -0.143 0.000 0.801 100 E CB -0.272 29.500 29.700 0.120 0.000 0.743 100 E HN 0.810 nan 8.360 nan 0.000 0.453 101 E N 0.249 120.516 120.200 0.111 0.000 2.016 101 E HA -0.107 4.243 4.350 0.001 0.000 0.190 101 E C 2.175 178.840 176.600 0.108 0.000 0.985 101 E CA 0.864 57.355 56.400 0.151 0.000 0.802 101 E CB -0.258 29.492 29.700 0.084 0.000 0.762 101 E HN 0.266 nan 8.360 nan 0.000 0.448 102 A N 1.277 124.115 122.820 0.030 0.000 1.958 102 A HA -0.243 4.078 4.320 0.001 0.000 0.221 102 A C 2.006 179.562 177.584 -0.046 0.000 1.178 102 A CA 1.435 53.464 52.037 -0.014 0.000 0.642 102 A CB -0.856 18.117 19.000 -0.046 0.000 0.816 102 A HN 0.319 nan 8.150 nan 0.000 0.453 103 F N -0.465 119.327 119.950 -0.264 0.000 2.069 103 F HA -0.136 4.391 4.527 -0.000 0.000 0.298 103 F C 1.649 177.249 175.800 -0.334 0.000 1.113 103 F CA 1.704 59.454 58.000 -0.417 0.000 1.214 103 F CB -0.372 38.213 39.000 -0.692 0.000 0.978 103 F HN 0.220 nan 8.300 nan 0.000 0.474 104 F N -0.173 119.830 119.950 0.090 0.000 2.804 104 F HA 0.039 4.567 4.527 0.001 0.000 0.303 104 F C 1.487 177.250 175.800 -0.063 0.000 1.154 104 F CA -0.020 57.985 58.000 0.008 0.000 1.401 104 F CB -0.341 38.773 39.000 0.189 0.000 1.106 104 F HN 0.024 nan 8.300 nan 0.000 0.568 105 N N -1.094 117.631 118.700 0.043 0.000 2.332 105 N HA 0.028 4.768 4.740 0.001 0.000 0.190 105 N C 1.528 176.998 175.510 -0.066 0.000 1.117 105 N CA 1.305 54.359 53.050 0.008 0.000 0.883 105 N CB 0.339 38.841 38.487 0.026 0.000 1.089 105 N HN 0.262 nan 8.380 nan 0.000 0.480 106 T N -3.000 111.473 114.554 -0.135 0.000 3.051 106 T HA 0.358 4.708 4.350 0.001 0.000 0.254 106 T C 1.733 176.295 174.700 -0.230 0.000 0.916 106 T CA -0.162 61.848 62.100 -0.150 0.000 0.894 106 T CB 0.056 68.859 68.868 -0.109 0.000 1.251 106 T HN -0.096 nan 8.240 nan 0.000 0.517 107 I N 0.173 120.516 120.570 -0.379 0.000 2.494 107 I HA 0.301 4.471 4.170 0.001 0.000 0.250 107 I C 0.526 176.266 176.117 -0.628 0.000 1.112 107 I CA 0.737 61.721 61.300 -0.527 0.000 1.438 107 I CB 0.315 37.828 38.000 -0.812 0.000 1.111 107 I HN 0.118 nan 8.210 nan 0.000 0.431 108 L N 1.415 122.176 121.223 -0.771 0.000 2.594 108 L HA 0.378 4.718 4.340 0.001 0.000 0.245 108 L C -1.992 174.565 176.870 -0.522 0.000 1.460 108 L CA -1.532 52.890 54.840 -0.697 0.000 0.865 108 L CB 0.362 41.928 42.059 -0.823 0.000 1.131 108 L HN -0.180 nan 8.230 nan 0.000 0.506 109 P HA -0.007 nan 4.420 nan 0.000 0.214 109 P C -0.104 177.049 177.300 -0.245 0.000 1.163 109 P CA 1.225 64.195 63.100 -0.216 0.000 0.883 109 P CB 0.364 31.968 31.700 -0.161 0.000 0.788 110 A N -2.053 120.539 122.820 -0.380 0.000 2.479 110 A HA 0.702 5.023 4.320 0.001 0.000 0.296 110 A C -1.408 175.852 177.584 -0.540 0.000 1.121 110 A CA -0.447 51.422 52.037 -0.281 0.000 0.743 110 A CB 0.824 19.778 19.000 -0.077 0.000 1.323 110 A HN -0.099 nan 8.150 nan 0.000 0.415 111 F N 0.971 120.853 119.950 -0.113 0.000 2.551 111 F HA 0.410 4.939 4.527 0.003 0.000 0.316 111 F C -0.142 175.705 175.800 0.079 0.000 1.089 111 F CA -1.123 56.798 58.000 -0.131 0.000 0.915 111 F CB 1.878 40.640 39.000 -0.396 0.000 1.186 111 F HN 0.597 nan 8.300 nan 0.000 0.456 112 D N 2.547 123.186 120.400 0.397 0.000 2.249 112 D HA 0.232 4.872 4.640 0.001 0.000 0.246 112 D C -2.321 174.136 176.300 0.261 0.000 1.114 112 D CA -1.929 52.224 54.000 0.255 0.000 0.854 112 D CB 1.876 42.785 40.800 0.183 0.000 1.132 112 D HN 0.169 nan 8.370 nan 0.000 0.461 113 P HA -0.189 nan 4.420 nan 0.000 0.218 113 P C 1.243 178.606 177.300 0.105 0.000 1.152 113 P CA 2.188 65.363 63.100 0.124 0.000 0.857 113 P CB 0.101 31.847 31.700 0.077 0.000 0.787 114 A N -2.000 120.874 122.820 0.089 0.000 2.216 114 A HA -0.019 4.302 4.320 0.001 0.000 0.214 114 A C 1.000 178.608 177.584 0.039 0.000 1.160 114 A CA 0.907 52.977 52.037 0.055 0.000 0.725 114 A CB -0.881 18.144 19.000 0.041 0.000 0.784 114 A HN 0.160 nan 8.150 nan 0.000 0.472 115 L N -0.957 120.304 121.223 0.063 0.000 2.319 115 L HA 0.513 4.853 4.340 0.001 0.000 0.267 115 L C -0.048 176.828 176.870 0.010 0.000 1.011 115 L CA -0.927 53.890 54.840 -0.038 0.000 0.818 115 L CB 1.741 43.673 42.059 -0.212 0.000 1.316 115 L HN 0.099 nan 8.230 nan 0.000 0.432 116 R N 1.365 121.817 120.500 -0.079 0.000 2.388 116 R HA 0.404 4.745 4.340 0.001 0.000 0.314 116 R C -1.642 174.649 176.300 -0.014 0.000 0.959 116 R CA -0.731 55.389 56.100 0.034 0.000 0.851 116 R CB 1.494 31.808 30.300 0.024 0.000 1.168 116 R HN 0.346 nan 8.270 nan 0.000 0.472 117 Y N 1.173 121.535 120.300 0.104 0.000 2.299 117 Y HA 0.198 4.749 4.550 0.001 0.000 0.326 117 Y C 0.578 176.540 175.900 0.104 0.000 1.164 117 Y CA -0.628 57.560 58.100 0.147 0.000 1.234 117 Y CB 1.013 39.636 38.460 0.271 0.000 1.219 117 Y HN 0.428 nan 8.280 nan 0.000 0.497 118 N N 1.391 120.239 118.700 0.247 0.000 2.804 118 N HA 0.362 5.103 4.740 0.001 0.000 0.251 118 N C -1.686 173.934 175.510 0.183 0.000 1.250 118 N CA -0.178 52.966 53.050 0.156 0.000 0.820 118 N CB 0.731 39.279 38.487 0.102 0.000 1.156 118 N HN 0.304 nan 8.380 nan 0.000 0.512 119 V N 1.081 121.101 119.914 0.176 0.000 2.607 119 V HA 0.474 4.595 4.120 0.001 0.000 0.289 119 V C 0.384 176.479 176.094 0.001 0.000 1.053 119 V CA -0.055 62.345 62.300 0.166 0.000 0.996 119 V CB 1.581 33.506 31.823 0.171 0.000 0.995 119 V HN 0.421 nan 8.190 nan 0.000 0.476 120 T N 3.952 118.556 114.554 0.085 0.000 2.881 120 T HA 0.420 4.770 4.350 0.001 0.000 0.291 120 T C -1.118 173.651 174.700 0.114 0.000 0.990 120 T CA -0.335 61.755 62.100 -0.017 0.000 0.976 120 T CB 0.738 69.635 68.868 0.047 0.000 0.970 120 T HN 0.548 nan 8.240 nan 0.000 0.438 121 W N 2.171 123.340 121.300 -0.219 0.000 2.516 121 W HA 0.597 5.256 4.660 -0.002 0.000 0.343 121 W C -0.813 175.510 176.519 -0.327 0.000 1.094 121 W CA -1.508 55.720 57.345 -0.196 0.000 1.250 121 W CB 0.463 29.799 29.460 -0.207 0.000 1.308 121 W HN 0.607 nan 8.180 nan 0.000 0.588 122 Y N 1.472 121.916 120.300 0.240 0.000 2.445 122 Y HA 0.382 4.932 4.550 -0.000 0.000 0.332 122 Y C 0.084 176.154 175.900 0.283 0.000 1.037 122 Y CA -0.936 57.298 58.100 0.224 0.000 1.296 122 Y CB 1.008 39.554 38.460 0.144 0.000 1.099 122 Y HN 0.124 nan 8.280 nan 0.000 0.496 123 V N -1.097 118.995 119.914 0.295 0.000 3.046 123 V HA 0.545 4.666 4.120 0.001 0.000 0.316 123 V C 0.845 176.971 176.094 0.055 0.000 1.104 123 V CA -0.316 61.988 62.300 0.007 0.000 1.006 123 V CB 1.731 33.513 31.823 -0.069 0.000 1.058 123 V HN 0.609 nan 8.190 nan 0.000 0.440 124 S N 0.957 116.496 115.700 -0.268 0.000 2.382 124 S HA -0.009 4.462 4.470 0.001 0.000 0.228 124 S C 0.937 175.562 174.600 0.042 0.000 1.027 124 S CA 0.964 59.155 58.200 -0.015 0.000 0.991 124 S CB -0.473 62.594 63.200 -0.222 0.000 0.823 124 S HN 1.974 nan 8.310 nan 0.000 0.469 125 S N 0.491 116.167 115.700 -0.040 0.000 2.638 125 S HA 0.642 5.112 4.470 0.001 0.000 0.274 125 S C -0.413 174.204 174.600 0.028 0.000 1.157 125 S CA -0.355 57.846 58.200 0.002 0.000 0.826 125 S CB 1.227 64.422 63.200 -0.008 0.000 1.139 125 S HN 0.676 nan 8.310 nan 0.000 0.474 126 S N 1.572 117.336 115.700 0.107 0.000 2.573 126 S HA 0.441 4.911 4.470 0.001 0.000 0.277 126 S C -2.308 172.384 174.600 0.153 0.000 1.346 126 S CA -0.715 57.574 58.200 0.148 0.000 1.034 126 S CB -0.555 62.758 63.200 0.188 0.000 0.879 126 S HN 0.783 nan 8.310 nan 0.000 0.528 127 P HA 0.181 nan 4.420 nan 0.000 0.272 127 P C 0.434 177.882 177.300 0.247 0.000 1.240 127 P CA -0.654 62.542 63.100 0.160 0.000 0.791 127 P CB 0.162 31.979 31.700 0.195 0.000 0.978 128 C N -0.724 118.721 119.300 0.241 0.000 2.480 128 C HA 0.608 5.069 4.460 0.001 0.000 0.358 128 C C 2.272 177.401 174.990 0.231 0.000 1.309 128 C CA 0.145 59.366 59.018 0.337 0.000 2.465 128 C CB -0.524 27.420 27.740 0.340 0.000 2.379 128 C HN 0.710 nan 8.230 nan 0.000 0.642 129 A N 1.470 124.413 122.820 0.205 0.000 1.873 129 A HA 0.043 4.363 4.320 0.001 0.000 0.218 129 A C 2.415 180.062 177.584 0.105 0.000 1.193 129 A CA 3.079 55.197 52.037 0.135 0.000 0.629 129 A CB -1.514 17.550 19.000 0.107 0.000 0.826 129 A HN 1.675 nan 8.150 nan 0.000 0.447 130 A N -1.087 121.789 122.820 0.093 0.000 1.865 130 A HA -0.218 4.102 4.320 0.001 0.000 0.217 130 A C 2.357 179.973 177.584 0.053 0.000 1.191 130 A CA 1.788 53.855 52.037 0.050 0.000 0.623 130 A CB -1.449 17.555 19.000 0.008 0.000 0.826 130 A HN 0.630 nan 8.150 nan 0.000 0.444 131 C N -1.097 118.245 119.300 0.070 0.000 2.413 131 C HA -0.021 4.439 4.460 0.001 0.000 0.277 131 C C 3.326 178.401 174.990 0.143 0.000 1.265 131 C CA 0.841 59.923 59.018 0.106 0.000 1.752 131 C CB -1.456 26.374 27.740 0.149 0.000 1.998 131 C HN 0.699 nan 8.230 nan 0.000 0.489 132 A N 0.676 123.577 122.820 0.135 0.000 1.873 132 A HA -0.271 4.050 4.320 0.001 0.000 0.218 132 A C 1.711 179.348 177.584 0.088 0.000 1.193 132 A CA 2.502 54.613 52.037 0.123 0.000 0.629 132 A CB -0.891 18.176 19.000 0.111 0.000 0.826 132 A HN 0.585 nan 8.150 nan 0.000 0.447 133 D N -1.079 119.362 120.400 0.068 0.000 2.123 133 D HA -0.134 4.507 4.640 0.001 0.000 0.196 133 D C 2.246 178.566 176.300 0.033 0.000 0.992 133 D CA 1.326 55.350 54.000 0.041 0.000 0.833 133 D CB -0.147 40.672 40.800 0.032 0.000 0.954 133 D HN 0.393 nan 8.370 nan 0.000 0.455 134 R N -0.040 120.492 120.500 0.053 0.000 2.105 134 R HA -0.074 4.267 4.340 0.001 0.000 0.239 134 R C 2.301 178.623 176.300 0.037 0.000 1.135 134 R CA 0.817 56.947 56.100 0.051 0.000 0.967 134 R CB -0.281 30.075 30.300 0.093 0.000 0.861 134 R HN 0.312 nan 8.270 nan 0.000 0.442 135 I N 0.397 121.025 120.570 0.097 0.000 2.315 135 I HA -0.242 3.928 4.170 0.001 0.000 0.248 135 I C 2.167 178.264 176.117 -0.033 0.000 1.117 135 I CA 1.157 62.507 61.300 0.083 0.000 1.404 135 I CB -0.160 37.950 38.000 0.182 0.000 1.071 135 I HN 0.125 nan 8.210 nan 0.000 0.419 136 I N 0.658 121.221 120.570 -0.012 0.000 2.252 136 I HA -0.257 3.913 4.170 0.001 0.000 0.245 136 I C 2.374 178.451 176.117 -0.066 0.000 1.102 136 I CA 1.406 62.684 61.300 -0.036 0.000 1.385 136 I CB -0.336 37.657 38.000 -0.011 0.000 1.064 136 I HN 0.143 nan 8.210 nan 0.000 0.414 137 K N 0.059 120.420 120.400 -0.064 0.000 2.217 137 K HA -0.068 4.253 4.320 0.001 0.000 0.202 137 K C 2.026 178.548 176.600 -0.130 0.000 1.051 137 K CA 1.333 57.574 56.287 -0.077 0.000 0.952 137 K CB -0.064 32.404 32.500 -0.054 0.000 0.736 137 K HN 0.319 nan 8.250 nan 0.000 0.453 138 T N 1.686 116.119 114.554 -0.201 0.000 2.809 138 T HA -0.001 4.349 4.350 0.001 0.000 0.260 138 T C 1.823 176.336 174.700 -0.311 0.000 1.039 138 T CA 0.709 62.610 62.100 -0.333 0.000 1.141 138 T CB -0.056 68.397 68.868 -0.692 0.000 0.869 138 T HN 0.086 nan 8.240 nan 0.000 0.437 139 L N 0.996 122.066 121.223 -0.254 0.000 2.191 139 L HA -0.047 4.294 4.340 0.001 0.000 0.212 139 L C 2.740 179.508 176.870 -0.169 0.000 1.103 139 L CA 0.792 55.505 54.840 -0.211 0.000 0.769 139 L CB -0.432 41.539 42.059 -0.147 0.000 0.908 139 L HN 0.262 nan 8.230 nan 0.000 0.438 140 S N -0.765 114.853 115.700 -0.138 0.000 2.461 140 S HA -0.061 4.409 4.470 0.001 0.000 0.228 140 S C 1.912 176.447 174.600 -0.107 0.000 1.005 140 S CA 0.830 58.968 58.200 -0.103 0.000 0.942 140 S CB 0.072 63.226 63.200 -0.077 0.000 0.776 140 S HN 0.255 nan 8.310 nan 0.000 0.514 141 K N 1.010 121.329 120.400 -0.136 0.000 2.323 141 K HA 0.115 4.436 4.320 0.001 0.000 0.197 141 K C 0.508 177.013 176.600 -0.158 0.000 1.043 141 K CA 0.526 56.740 56.287 -0.121 0.000 0.997 141 K CB 0.007 32.441 32.500 -0.110 0.000 0.807 141 K HN 0.474 nan 8.250 nan 0.000 0.497 142 T N 0.162 114.570 114.554 -0.244 0.000 3.053 142 T HA 0.366 4.717 4.350 0.001 0.000 0.363 142 T C 0.678 175.226 174.700 -0.253 0.000 1.239 142 T CA -0.826 61.075 62.100 -0.332 0.000 1.071 142 T CB 1.289 69.723 68.868 -0.723 0.000 1.089 142 T HN -0.226 nan 8.240 nan 0.000 0.527 143 K N 2.318 122.628 120.400 -0.151 0.000 2.211 143 K HA -0.045 4.275 4.320 0.001 0.000 0.203 143 K C 1.388 177.943 176.600 -0.075 0.000 1.050 143 K CA 0.721 56.949 56.287 -0.097 0.000 0.945 143 K CB -0.137 32.328 32.500 -0.059 0.000 0.732 143 K HN 0.717 nan 8.250 nan 0.000 0.451 144 N N 1.226 119.885 118.700 -0.069 0.000 2.362 144 N HA -0.028 4.713 4.740 0.001 0.000 0.211 144 N C -0.158 175.379 175.510 0.046 0.000 1.170 144 N CA -0.097 52.963 53.050 0.017 0.000 0.828 144 N CB -0.216 38.327 38.487 0.093 0.000 1.034 144 N HN 0.019 nan 8.380 nan 0.000 0.475 145 L N -0.068 121.103 121.223 -0.088 0.000 2.343 145 L HA 0.479 4.820 4.340 0.001 0.000 0.278 145 L C -0.632 176.210 176.870 -0.048 0.000 0.996 145 L CA -0.750 54.037 54.840 -0.088 0.000 0.831 145 L CB 1.573 43.394 42.059 -0.397 0.000 1.232 145 L HN 0.062 nan 8.230 nan 0.000 0.413 146 R N 4.502 125.014 120.500 0.020 0.000 2.393 146 R HA 0.708 5.049 4.340 0.001 0.000 0.310 146 R C -1.817 174.460 176.300 -0.039 0.000 0.968 146 R CA -0.785 55.305 56.100 -0.016 0.000 0.867 146 R CB 1.431 31.734 30.300 0.004 0.000 1.124 146 R HN 0.701 nan 8.270 nan 0.000 0.450 147 L N 5.352 126.511 121.223 -0.107 0.000 2.362 147 L HA 0.492 4.832 4.340 0.001 0.000 0.275 147 L C -1.821 174.914 176.870 -0.226 0.000 0.998 147 L CA -0.826 53.882 54.840 -0.220 0.000 0.820 147 L CB 1.735 43.602 42.059 -0.321 0.000 1.270 147 L HN 0.630 nan 8.230 nan 0.000 0.415 148 L N 6.572 127.639 121.223 -0.261 0.000 2.343 148 L HA 0.639 4.980 4.340 0.001 0.000 0.278 148 L C -1.337 175.383 176.870 -0.251 0.000 0.996 148 L CA -0.115 54.604 54.840 -0.202 0.000 0.831 148 L CB 1.236 43.209 42.059 -0.143 0.000 1.232 148 L HN 0.537 nan 8.230 nan 0.000 0.413 149 I N 6.427 126.891 120.570 -0.176 0.000 2.355 149 I HA 0.334 4.504 4.170 0.001 0.000 0.288 149 I C -0.706 175.381 176.117 -0.051 0.000 0.999 149 I CA -0.489 60.762 61.300 -0.082 0.000 1.163 149 I CB 1.331 39.346 38.000 0.025 0.000 1.316 149 I HN 0.457 nan 8.210 nan 0.000 0.454 150 L N 7.564 128.725 121.223 -0.102 0.000 2.265 150 L HA 0.494 4.834 4.340 0.001 0.000 0.289 150 L C -0.067 176.830 176.870 0.045 0.000 1.033 150 L CA -0.861 53.938 54.840 -0.068 0.000 0.814 150 L CB 1.464 43.406 42.059 -0.196 0.000 1.203 150 L HN 0.419 nan 8.230 nan 0.000 0.423 151 V N -0.040 119.924 119.914 0.082 0.000 2.630 151 V HA 0.636 4.756 4.120 0.001 0.000 0.305 151 V C 0.931 177.110 176.094 0.141 0.000 1.046 151 V CA -0.216 62.155 62.300 0.118 0.000 0.934 151 V CB 1.484 33.363 31.823 0.094 0.000 1.003 151 V HN 0.755 nan 8.190 nan 0.000 0.451 152 G N 3.480 112.405 108.800 0.208 0.000 2.421 152 G HA2 0.124 4.084 3.960 0.001 0.000 0.217 152 G HA3 0.124 4.084 3.960 0.001 0.000 0.217 152 G C 0.651 175.690 174.900 0.231 0.000 1.143 152 G CA 0.781 46.082 45.100 0.335 0.000 0.784 152 G HN 1.135 nan 8.290 nan 0.000 0.541 153 R N -2.534 117.971 120.500 0.008 0.000 2.741 153 R HA 0.590 4.930 4.340 0.001 0.000 0.274 153 R C -1.830 174.247 176.300 -0.371 0.000 1.029 153 R CA -1.053 54.788 56.100 -0.430 0.000 0.880 153 R CB 0.349 30.289 30.300 -0.600 0.000 1.264 153 R HN -0.075 nan 8.270 nan 0.000 0.465 154 L N 1.012 121.840 121.223 -0.659 0.000 2.375 154 L HA 0.475 4.816 4.340 0.001 0.000 0.271 154 L C -0.606 176.395 176.870 0.218 0.000 1.107 154 L CA -0.269 54.548 54.840 -0.039 0.000 0.806 154 L CB 0.852 43.018 42.059 0.178 0.000 1.146 154 L HN 0.575 nan 8.230 nan 0.000 0.447 155 F N 4.236 124.274 119.950 0.147 0.000 2.426 155 F HA 0.411 4.939 4.527 0.002 0.000 0.348 155 F C 0.539 176.463 175.800 0.205 0.000 1.124 155 F CA -0.929 57.164 58.000 0.156 0.000 1.008 155 F CB 0.595 39.649 39.000 0.090 0.000 1.139 155 F HN 0.539 nan 8.300 nan 0.000 0.452 156 M N 6.904 126.262 119.600 -0.404 0.000 2.333 156 M HA -0.303 4.177 4.480 0.001 0.000 0.199 156 M C 1.038 177.245 176.300 -0.156 0.000 0.376 156 M CA 0.930 55.978 55.300 -0.420 0.000 0.440 156 M CB -1.014 31.166 32.600 -0.698 0.000 1.506 156 M HN 0.906 nan 8.290 nan 0.000 0.889 157 W N 1.924 123.223 121.300 -0.001 0.000 2.350 157 W HA -0.196 4.465 4.660 0.001 0.000 0.289 157 W C 1.511 178.049 176.519 0.032 0.000 1.215 157 W CA 1.834 59.213 57.345 0.057 0.000 1.236 157 W CB -1.116 28.432 29.460 0.146 0.000 1.130 157 W HN 0.622 nan 8.180 nan 0.000 0.541 158 E N 1.012 120.635 120.200 -0.963 0.000 2.268 158 E HA -0.135 4.216 4.350 0.001 0.000 0.195 158 E C 0.188 176.569 176.600 -0.365 0.000 0.995 158 E CA 0.859 56.717 56.400 -0.903 0.000 0.836 158 E CB -0.742 28.302 29.700 -1.093 0.000 0.763 158 E HN 0.179 nan 8.360 nan 0.000 0.491 159 E N 2.735 122.777 120.200 -0.262 0.000 2.344 159 E HA 0.045 4.396 4.350 0.001 0.000 0.270 159 E C -1.450 175.107 176.600 -0.071 0.000 1.021 159 E CA -2.281 54.029 56.400 -0.149 0.000 0.887 159 E CB 0.867 30.485 29.700 -0.137 0.000 0.997 159 E HN 0.072 nan 8.360 nan 0.000 0.429 160 P HA -0.141 nan 4.420 nan 0.000 0.220 160 P C 0.595 177.897 177.300 0.003 0.000 1.148 160 P CA 1.055 64.146 63.100 -0.015 0.000 0.803 160 P CB 0.605 32.294 31.700 -0.018 0.000 0.782 161 E N -0.030 120.169 120.200 -0.002 0.000 2.072 161 E HA -0.107 4.244 4.350 0.001 0.000 0.191 161 E C 2.174 178.796 176.600 0.037 0.000 0.985 161 E CA 0.867 57.277 56.400 0.017 0.000 0.801 161 E CB -0.894 28.816 29.700 0.016 0.000 0.750 161 E HN 0.187 nan 8.360 nan 0.000 0.452 162 I N 0.928 121.519 120.570 0.034 0.000 2.226 162 I HA -0.237 3.933 4.170 0.001 0.000 0.245 162 I C 2.113 178.282 176.117 0.087 0.000 1.100 162 I CA 1.395 62.737 61.300 0.071 0.000 1.374 162 I CB -1.121 36.913 38.000 0.058 0.000 1.057 162 I HN 0.231 nan 8.210 nan 0.000 0.413 163 Q N 0.413 120.257 119.800 0.075 0.000 2.124 163 Q HA -0.139 4.201 4.340 0.001 0.000 0.202 163 Q C 2.382 178.421 176.000 0.064 0.000 0.977 163 Q CA 1.758 57.612 55.803 0.084 0.000 0.850 163 Q CB -0.144 28.641 28.738 0.079 0.000 0.901 163 Q HN 0.547 nan 8.270 nan 0.000 0.429 164 A N 0.874 123.724 122.820 0.050 0.000 1.929 164 A HA -0.031 4.289 4.320 0.001 0.000 0.216 164 A C 2.256 179.868 177.584 0.046 0.000 1.176 164 A CA 1.351 53.413 52.037 0.041 0.000 0.628 164 A CB -0.554 18.465 19.000 0.031 0.000 0.816 164 A HN 0.379 nan 8.150 nan 0.000 0.444 165 A N -0.175 122.680 122.820 0.058 0.000 1.930 165 A HA 0.016 4.336 4.320 0.001 0.000 0.217 165 A C 2.112 179.738 177.584 0.069 0.000 1.175 165 A CA 1.341 53.417 52.037 0.066 0.000 0.627 165 A CB -0.532 18.519 19.000 0.085 0.000 0.815 165 A HN 0.461 nan 8.150 nan 0.000 0.443 166 L N -0.822 120.448 121.223 0.079 0.000 2.141 166 L HA -0.182 4.159 4.340 0.001 0.000 0.209 166 L C 2.524 179.426 176.870 0.053 0.000 1.094 166 L CA 1.505 56.391 54.840 0.076 0.000 0.763 166 L CB -0.425 41.689 42.059 0.093 0.000 0.908 166 L HN 0.381 nan 8.230 nan 0.000 0.437 167 K N 0.386 120.814 120.400 0.046 0.000 2.001 167 K HA -0.145 4.176 4.320 0.001 0.000 0.208 167 K C 2.111 178.725 176.600 0.023 0.000 1.048 167 K CA 1.186 57.492 56.287 0.032 0.000 0.932 167 K CB -0.094 32.423 32.500 0.029 0.000 0.715 167 K HN 0.202 nan 8.250 nan 0.000 0.437 168 K N 0.782 121.197 120.400 0.025 0.000 2.152 168 K HA -0.160 4.161 4.320 0.001 0.000 0.206 168 K C 2.112 178.720 176.600 0.014 0.000 1.048 168 K CA 0.942 57.240 56.287 0.017 0.000 0.933 168 K CB -0.176 32.336 32.500 0.020 0.000 0.721 168 K HN 0.017 nan 8.250 nan 0.000 0.447 169 L N 1.917 123.155 121.223 0.024 0.000 2.056 169 L HA -0.156 4.185 4.340 0.001 0.000 0.207 169 L C 2.276 179.148 176.870 0.004 0.000 1.078 169 L CA 1.768 56.620 54.840 0.020 0.000 0.749 169 L CB -0.306 41.777 42.059 0.040 0.000 0.901 169 L HN 0.020 nan 8.230 nan 0.000 0.433 170 K N -0.410 119.995 120.400 0.009 0.000 2.148 170 K HA -0.172 4.148 4.320 0.001 0.000 0.204 170 K C 1.733 178.329 176.600 -0.007 0.000 1.050 170 K CA 1.539 57.826 56.287 -0.000 0.000 0.942 170 K CB -0.054 32.450 32.500 0.006 0.000 0.724 170 K HN 0.508 nan 8.250 nan 0.000 0.446 171 E N -0.108 120.089 120.200 -0.003 0.000 2.274 171 E HA -0.090 4.260 4.350 0.001 0.000 0.194 171 E C 1.543 178.134 176.600 -0.016 0.000 0.996 171 E CA 0.660 57.055 56.400 -0.008 0.000 0.840 171 E CB 0.075 29.773 29.700 -0.003 0.000 0.772 171 E HN 0.368 nan 8.360 nan 0.000 0.491 172 A N 0.394 123.203 122.820 -0.019 0.000 2.235 172 A HA 0.226 4.546 4.320 0.001 0.000 0.208 172 A C 1.752 179.312 177.584 -0.040 0.000 1.172 172 A CA 0.872 52.891 52.037 -0.031 0.000 0.786 172 A CB -0.265 18.715 19.000 -0.033 0.000 0.804 172 A HN 0.342 nan 8.150 nan 0.000 0.479 173 G N -1.968 106.812 108.800 -0.035 0.000 2.176 173 G HA2 -0.257 3.704 3.960 0.001 0.000 0.232 173 G HA3 -0.257 3.704 3.960 0.001 0.000 0.232 173 G C 0.456 175.326 174.900 -0.049 0.000 0.986 173 G CA 0.125 45.201 45.100 -0.040 0.000 0.643 173 G HN 1.185 nan 8.290 nan 0.000 0.522 174 C N 2.203 121.472 119.300 -0.053 0.000 2.555 174 C HA 0.602 5.062 4.460 0.001 0.000 0.385 174 C C 1.030 175.987 174.990 -0.055 0.000 1.296 174 C CA -0.605 58.371 59.018 -0.070 0.000 1.757 174 C CB -0.343 27.354 27.740 -0.072 0.000 2.445 174 C HN 0.427 nan 8.230 nan 0.000 0.571 175 K N 5.899 126.260 120.400 -0.065 0.000 2.276 175 K HA 0.442 4.763 4.320 0.001 0.000 0.285 175 K C -0.963 175.609 176.600 -0.046 0.000 1.062 175 K CA -0.277 55.982 56.287 -0.047 0.000 0.918 175 K CB 0.488 32.959 32.500 -0.048 0.000 1.055 175 K HN 0.850 nan 8.250 nan 0.000 0.477 176 L N 5.243 126.455 121.223 -0.018 0.000 2.333 176 L HA 0.532 4.872 4.340 0.001 0.000 0.280 176 L C -0.682 176.197 176.870 0.015 0.000 1.004 176 L CA -0.740 54.100 54.840 0.000 0.000 0.820 176 L CB 1.121 43.195 42.059 0.024 0.000 1.247 176 L HN 0.693 nan 8.230 nan 0.000 0.416 177 R N 4.255 124.770 120.500 0.025 0.000 2.799 177 R HA 0.557 4.898 4.340 0.001 0.000 0.270 177 R C -1.139 175.223 176.300 0.104 0.000 1.010 177 R CA -0.907 55.229 56.100 0.060 0.000 0.916 177 R CB 2.124 32.457 30.300 0.055 0.000 1.228 177 R HN 0.406 nan 8.270 nan 0.000 0.469 178 I N 1.972 122.655 120.570 0.189 0.000 2.440 178 I HA 0.313 4.483 4.170 0.001 0.000 0.294 178 I C 0.980 177.326 176.117 0.382 0.000 0.995 178 I CA -0.572 60.903 61.300 0.291 0.000 1.306 178 I CB 0.727 38.907 38.000 0.300 0.000 1.407 178 I HN 0.425 nan 8.210 nan 0.000 0.501 179 M N 6.156 125.895 119.600 0.232 0.000 2.217 179 M HA 0.101 4.582 4.480 0.001 0.000 0.352 179 M C 0.412 176.673 176.300 -0.064 0.000 1.376 179 M CA 0.124 55.410 55.300 -0.023 0.000 1.107 179 M CB 0.348 32.729 32.600 -0.365 0.000 1.723 179 M HN 0.505 nan 8.290 nan 0.000 0.461 180 K N 3.948 124.076 120.400 -0.453 0.000 2.168 180 K HA 0.540 4.860 4.320 0.001 0.000 0.239 180 K C -2.532 173.917 176.600 -0.253 0.000 0.999 180 K CA -1.728 54.044 56.287 -0.857 0.000 0.900 180 K CB 0.267 32.032 32.500 -1.225 0.000 1.111 180 K HN 0.163 nan 8.250 nan 0.000 0.452 181 P HA -0.241 nan 4.420 nan 0.000 0.218 181 P C 0.868 178.085 177.300 -0.139 0.000 1.154 181 P CA 1.638 64.681 63.100 -0.096 0.000 0.872 181 P CB 0.086 31.697 31.700 -0.149 0.000 0.790 182 Q N -0.922 118.772 119.800 -0.177 0.000 2.170 182 Q HA -0.160 4.180 4.340 0.001 0.000 0.203 182 Q C 1.836 177.746 176.000 -0.150 0.000 0.976 182 Q CA 1.414 57.118 55.803 -0.165 0.000 0.858 182 Q CB -0.820 27.838 28.738 -0.133 0.000 0.907 182 Q HN 0.355 nan 8.270 nan 0.000 0.433 183 D N -0.387 119.915 120.400 -0.162 0.000 2.117 183 D HA -0.120 4.520 4.640 0.001 0.000 0.198 183 D C 1.584 177.759 176.300 -0.208 0.000 0.982 183 D CA 0.973 54.893 54.000 -0.134 0.000 0.828 183 D CB -0.203 40.485 40.800 -0.187 0.000 0.967 183 D HN 0.238 nan 8.370 nan 0.000 0.464 184 F N 1.487 121.257 119.950 -0.299 0.000 2.134 184 F HA -0.118 4.410 4.527 0.001 0.000 0.299 184 F C 2.560 178.027 175.800 -0.554 0.000 1.097 184 F CA 1.094 58.781 58.000 -0.523 0.000 1.264 184 F CB -0.273 38.360 39.000 -0.611 0.000 1.001 184 F HN -0.054 nan 8.300 nan 0.000 0.479 185 E N -0.434 119.310 120.200 -0.760 0.000 2.085 185 E HA -0.307 4.044 4.350 0.001 0.000 0.194 185 E C 2.204 178.666 176.600 -0.231 0.000 0.994 185 E CA 1.413 57.184 56.400 -1.048 0.000 0.801 185 E CB -0.456 28.622 29.700 -1.037 0.000 0.743 185 E HN 0.507 nan 8.360 nan 0.000 0.453 186 Y N 0.996 121.164 120.300 -0.220 0.000 2.097 186 Y HA -0.257 4.293 4.550 -0.000 0.000 0.282 186 Y C 2.148 178.040 175.900 -0.013 0.000 1.152 186 Y CA 1.907 59.947 58.100 -0.099 0.000 1.136 186 Y CB -0.515 37.892 38.460 -0.089 0.000 0.975 186 Y HN -0.075 nan 8.280 nan 0.000 0.498 187 V N 0.250 120.168 119.914 0.008 0.000 2.332 187 V HA -0.340 3.781 4.120 0.001 0.000 0.248 187 V C 2.285 178.516 176.094 0.228 0.000 1.055 187 V CA 2.008 64.364 62.300 0.092 0.000 1.038 187 V CB -1.126 30.737 31.823 0.067 0.000 0.651 187 V HN 0.752 nan 8.190 nan 0.000 0.450 188 W N 1.091 122.484 121.300 0.154 0.000 2.354 188 W HA -0.210 4.452 4.660 0.005 0.000 0.315 188 W C 2.294 178.789 176.519 -0.041 0.000 1.206 188 W CA 1.944 59.371 57.345 0.137 0.000 1.290 188 W CB -0.134 29.539 29.460 0.355 0.000 1.152 188 W HN 0.335 nan 8.180 nan 0.000 0.489 189 Q N -0.558 119.221 119.800 -0.035 0.000 2.435 189 Q HA -0.062 4.279 4.340 0.001 0.000 0.207 189 Q C 1.421 177.231 176.000 -0.316 0.000 0.956 189 Q CA 0.709 56.399 55.803 -0.189 0.000 0.917 189 Q CB -0.065 28.644 28.738 -0.048 0.000 0.997 189 Q HN 0.349 nan 8.270 nan 0.000 0.497 190 N N -1.041 117.417 118.700 -0.404 0.000 2.332 190 N HA 0.108 4.848 4.740 0.001 0.000 0.190 190 N C 0.612 175.742 175.510 -0.632 0.000 1.117 190 N CA 0.451 53.158 53.050 -0.571 0.000 0.883 190 N CB 0.462 38.403 38.487 -0.910 0.000 1.089 190 N HN 0.144 nan 8.380 nan 0.000 0.480 191 F N 0.722 120.453 119.950 -0.366 0.000 2.653 191 F HA 0.258 4.788 4.527 0.005 0.000 0.288 191 F C 0.765 176.327 175.800 -0.397 0.000 1.121 191 F CA 0.022 57.841 58.000 -0.302 0.000 1.384 191 F CB 0.604 39.484 39.000 -0.199 0.000 1.115 191 F HN -0.317 nan 8.300 nan 0.000 0.599 192 V N 1.794 121.476 119.914 -0.387 0.000 2.385 192 V HA 0.063 4.183 4.120 0.001 0.000 0.269 192 V C 0.215 175.957 176.094 -0.588 0.000 1.043 192 V CA -0.961 60.936 62.300 -0.671 0.000 0.906 192 V CB 0.918 31.977 31.823 -1.272 0.000 0.995 192 V HN 0.118 nan 8.190 nan 0.000 0.467 193 E N 4.121 124.064 120.200 -0.428 0.000 2.406 193 E HA 0.013 4.364 4.350 0.001 0.000 0.258 193 E C -0.120 176.279 176.600 -0.335 0.000 1.043 193 E CA -0.531 55.681 56.400 -0.313 0.000 0.929 193 E CB 0.519 30.096 29.700 -0.206 0.000 0.969 193 E HN 0.581 nan 8.360 nan 0.000 0.462 194 Q N 3.817 123.442 119.800 -0.292 0.000 2.271 194 Q HA -0.060 4.280 4.340 0.001 0.000 0.273 194 Q C 0.640 176.551 176.000 -0.148 0.000 1.051 194 Q CA 0.324 55.984 55.803 -0.238 0.000 0.901 194 Q CB 0.757 29.389 28.738 -0.177 0.000 1.174 194 Q HN 0.554 nan 8.270 nan 0.000 0.385 195 E N 2.376 122.504 120.200 -0.120 0.000 2.200 195 E HA -0.257 4.094 4.350 0.001 0.000 0.211 195 E C -0.066 176.505 176.600 -0.049 0.000 1.048 195 E CA 2.119 58.481 56.400 -0.064 0.000 0.851 195 E CB 0.015 29.704 29.700 -0.019 0.000 0.747 195 E HN 0.695 nan 8.360 nan 0.000 0.462 196 E N 0.113 120.286 120.200 -0.045 0.000 2.294 196 E HA 0.470 4.820 4.350 0.001 0.000 0.272 196 E C -0.043 176.532 176.600 -0.041 0.000 0.896 196 E CA 0.036 56.415 56.400 -0.035 0.000 0.802 196 E CB 0.752 30.442 29.700 -0.017 0.000 1.267 196 E HN 0.193 nan 8.360 nan 0.000 0.406 197 G N 0.943 109.714 108.800 -0.047 0.000 2.118 197 G HA2 0.472 4.432 3.960 0.001 0.000 0.268 197 G HA3 0.472 4.432 3.960 0.001 0.000 0.268 197 G C 0.904 175.783 174.900 -0.034 0.000 1.006 197 G CA 1.779 46.850 45.100 -0.049 0.000 1.066 197 G HN 2.201 nan 8.290 nan 0.000 0.388 198 E N -0.621 119.559 120.200 -0.033 0.000 2.386 198 E HA 0.212 4.562 4.350 0.001 0.000 0.263 198 E C 0.618 177.215 176.600 -0.005 0.000 1.080 198 E CA 1.360 57.750 56.400 -0.017 0.000 0.761 198 E CB -2.067 27.623 29.700 -0.016 0.000 1.311 198 E HN 2.580 nan 8.360 nan 0.000 0.396 199 S N -1.904 113.796 115.700 -0.000 0.000 2.680 199 S HA 0.823 5.294 4.470 0.001 0.000 0.153 199 S C 0.211 174.832 174.600 0.034 0.000 1.224 199 S CA 1.118 59.327 58.200 0.014 0.000 1.197 199 S CB -0.243 62.961 63.200 0.007 0.000 1.634 199 S HN 2.052 nan 8.310 nan 0.000 0.422 200 K N -0.496 119.938 120.400 0.057 0.000 2.735 200 K HA 1.054 5.375 4.320 0.001 0.000 0.295 200 K C -1.107 175.584 176.600 0.152 0.000 1.052 200 K CA -0.188 56.166 56.287 0.113 0.000 0.853 200 K CB 0.110 32.686 32.500 0.126 0.000 1.535 200 K HN 2.042 nan 8.250 nan 0.000 0.383 201 A N -0.099 122.860 122.820 0.231 0.000 2.608 201 A HA 0.778 5.098 4.320 0.001 0.000 0.292 201 A C -1.808 175.954 177.584 0.296 0.000 1.066 201 A CA -0.544 51.634 52.037 0.235 0.000 0.676 201 A CB 0.836 19.912 19.000 0.127 0.000 1.277 201 A HN 1.805 nan 8.150 nan 0.000 0.413 202 F N 1.182 121.203 119.950 0.118 0.000 2.404 202 F HA 0.600 5.127 4.527 0.001 0.000 0.345 202 F C 0.346 176.087 175.800 -0.099 0.000 1.110 202 F CA 0.093 58.067 58.000 -0.043 0.000 1.130 202 F CB 1.152 40.164 39.000 0.020 0.000 1.129 202 F HN 0.616 nan 8.300 nan 0.000 0.500 203 Q N 8.821 128.002 119.800 -1.032 0.000 2.327 203 Q HA 0.400 4.740 4.340 0.001 0.000 0.270 203 Q C -2.653 172.720 176.000 -1.044 0.000 1.022 203 Q CA -2.456 52.886 55.803 -0.769 0.000 0.773 203 Q CB 1.847 30.355 28.738 -0.383 0.000 1.251 203 Q HN 0.412 nan 8.270 nan 0.000 0.457 204 P HA 0.072 nan 4.420 nan 0.000 0.272 204 P C -1.234 175.816 177.300 -0.417 0.000 1.223 204 P CA -0.012 62.646 63.100 -0.737 0.000 0.784 204 P CB 0.335 31.783 31.700 -0.420 0.000 0.923 205 W N 0.433 121.571 121.300 -0.269 0.000 2.689 205 W HA 0.481 5.141 4.660 -0.000 0.000 0.340 205 W C 1.059 177.496 176.519 -0.136 0.000 1.060 205 W CA -0.973 56.250 57.345 -0.203 0.000 1.218 205 W CB -0.087 29.245 29.460 -0.214 0.000 1.410 205 W HN 0.488 nan 8.180 nan 0.000 0.528 206 E N 1.089 121.366 120.200 0.129 0.000 2.332 206 E HA -0.386 3.964 4.350 0.001 0.000 0.243 206 E C 0.922 177.561 176.600 0.065 0.000 1.088 206 E CA 2.412 58.855 56.400 0.071 0.000 1.048 206 E CB -0.283 29.462 29.700 0.075 0.000 0.911 206 E HN 0.660 nan 8.360 nan 0.000 0.487 207 D N -0.019 120.478 120.400 0.162 0.000 3.058 207 D HA 0.066 4.706 4.640 0.001 0.000 0.272 207 D C 0.885 177.276 176.300 0.150 0.000 1.350 207 D CA -0.141 53.938 54.000 0.131 0.000 0.863 207 D CB -0.079 40.795 40.800 0.124 0.000 1.064 207 D HN 0.285 nan 8.370 nan 0.000 0.488 208 I N -0.528 120.000 120.570 -0.070 0.000 2.500 208 I HA -0.189 3.982 4.170 0.001 0.000 0.252 208 I C 2.042 178.140 176.117 -0.032 0.000 1.142 208 I CA 0.920 62.050 61.300 -0.283 0.000 1.451 208 I CB 0.430 37.839 38.000 -0.985 0.000 1.093 208 I HN 0.037 nan 8.210 nan 0.000 0.430 209 Q N 0.348 120.150 119.800 0.003 0.000 2.134 209 Q HA -0.153 4.187 4.340 0.001 0.000 0.195 209 Q C 2.048 178.160 176.000 0.188 0.000 0.958 209 Q CA 1.143 57.014 55.803 0.113 0.000 0.840 209 Q CB 0.146 28.915 28.738 0.052 0.000 0.918 209 Q HN 0.448 nan 8.270 nan 0.000 0.467 210 E N 0.302 120.574 120.200 0.120 0.000 2.153 210 E HA -0.197 4.153 4.350 0.001 0.000 0.194 210 E C 1.335 178.022 176.600 0.146 0.000 0.988 210 E CA 1.032 57.495 56.400 0.106 0.000 0.811 210 E CB -0.426 29.309 29.700 0.058 0.000 0.746 210 E HN 0.314 nan 8.360 nan 0.000 0.466 211 N N 0.526 119.350 118.700 0.207 0.000 2.171 211 N HA -0.077 4.664 4.740 0.001 0.000 0.184 211 N C 1.475 177.236 175.510 0.418 0.000 1.021 211 N CA 0.779 54.012 53.050 0.304 0.000 0.854 211 N CB -0.557 38.140 38.487 0.350 0.000 0.994 211 N HN 0.190 nan 8.380 nan 0.000 0.426 212 F N 1.578 121.680 119.950 0.254 0.000 2.075 212 F HA -0.021 4.507 4.527 0.001 0.000 0.297 212 F C 1.873 177.771 175.800 0.163 0.000 1.113 212 F CA 1.156 59.299 58.000 0.239 0.000 1.218 212 F CB -0.594 38.516 39.000 0.182 0.000 0.984 212 F HN -0.057 nan 8.300 nan 0.000 0.472 213 L N -0.823 120.312 121.223 -0.146 0.000 2.187 213 L HA -0.246 4.094 4.340 0.001 0.000 0.213 213 L C 2.332 179.053 176.870 -0.248 0.000 1.100 213 L CA 1.515 56.179 54.840 -0.292 0.000 0.765 213 L CB -0.978 41.060 42.059 -0.036 0.000 0.904 213 L HN 0.322 nan 8.230 nan 0.000 0.437 214 Y N -0.388 119.758 120.300 -0.257 0.000 2.153 214 Y HA -0.255 4.296 4.550 0.000 0.000 0.289 214 Y C 2.341 177.941 175.900 -0.501 0.000 1.127 214 Y CA 1.464 59.339 58.100 -0.375 0.000 1.131 214 Y CB -0.460 37.733 38.460 -0.444 0.000 0.995 214 Y HN 0.004 nan 8.280 nan 0.000 0.505 215 Y N 0.544 120.680 120.300 -0.273 0.000 2.373 215 Y HA -0.128 4.422 4.550 0.001 0.000 0.293 215 Y C 2.563 178.222 175.900 -0.401 0.000 1.129 215 Y CA 1.319 59.187 58.100 -0.387 0.000 1.226 215 Y CB -0.330 38.065 38.460 -0.108 0.000 1.000 215 Y HN 0.314 nan 8.280 nan 0.000 0.549 216 E N 1.005 120.996 120.200 -0.348 0.000 2.051 216 E HA -0.278 4.072 4.350 0.001 0.000 0.192 216 E C 2.080 178.490 176.600 -0.317 0.000 0.991 216 E CA 1.486 57.648 56.400 -0.395 0.000 0.799 216 E CB -0.146 29.096 29.700 -0.763 0.000 0.748 216 E HN 0.558 nan 8.360 nan 0.000 0.449 217 E N -0.130 119.844 120.200 -0.377 0.000 2.110 217 E HA -0.201 4.149 4.350 0.001 0.000 0.193 217 E C 1.889 178.278 176.600 -0.352 0.000 0.988 217 E CA 0.909 57.114 56.400 -0.325 0.000 0.804 217 E CB 0.187 29.684 29.700 -0.338 0.000 0.745 217 E HN 0.077 nan 8.360 nan 0.000 0.458 218 K N 0.610 120.695 120.400 -0.526 0.000 2.001 218 K HA -0.135 4.186 4.320 0.001 0.000 0.208 218 K C 2.234 178.670 176.600 -0.273 0.000 1.048 218 K CA 0.517 56.468 56.287 -0.559 0.000 0.932 218 K CB -0.811 31.044 32.500 -1.074 0.000 0.715 218 K HN 0.173 nan 8.250 nan 0.000 0.437 219 L N 1.381 122.485 121.223 -0.199 0.000 2.042 219 L HA -0.152 4.189 4.340 0.001 0.000 0.210 219 L C 2.161 178.998 176.870 -0.054 0.000 1.076 219 L CA 2.017 56.817 54.840 -0.067 0.000 0.749 219 L CB -0.816 41.224 42.059 -0.032 0.000 0.893 219 L HN 0.178 nan 8.230 nan 0.000 0.432 220 A N -0.753 122.013 122.820 -0.090 0.000 1.858 220 A HA -0.238 4.083 4.320 0.001 0.000 0.216 220 A C 1.978 179.532 177.584 -0.050 0.000 1.190 220 A CA 1.870 53.868 52.037 -0.065 0.000 0.617 220 A CB -1.025 17.924 19.000 -0.084 0.000 0.827 220 A HN 0.505 nan 8.150 nan 0.000 0.443 221 D N -0.194 120.164 120.400 -0.070 0.000 2.126 221 D HA -0.195 4.445 4.640 0.001 0.000 0.190 221 D C 1.805 178.103 176.300 -0.002 0.000 1.001 221 D CA 1.631 55.607 54.000 -0.040 0.000 0.841 221 D CB -0.323 40.445 40.800 -0.052 0.000 0.949 221 D HN 0.536 nan 8.370 nan 0.000 0.446 222 I N -0.524 120.055 120.570 0.016 0.000 2.163 222 I HA -0.206 3.965 4.170 0.001 0.000 0.240 222 I C 1.735 177.872 176.117 0.032 0.000 1.081 222 I CA 0.781 62.110 61.300 0.048 0.000 1.353 222 I CB -0.074 37.982 38.000 0.092 0.000 1.054 222 I HN -0.047 nan 8.210 nan 0.000 0.407 223 L N 1.617 122.853 121.223 0.022 0.000 1.900 223 L HA -0.165 4.175 4.340 0.001 0.000 0.230 223 L C 1.553 178.429 176.870 0.010 0.000 1.089 223 L CA 1.792 56.642 54.840 0.017 0.000 0.807 223 L CB -1.031 41.034 42.059 0.010 0.000 0.895 223 L HN 0.183 nan 8.230 nan 0.000 0.430 224 K N 0.000 120.401 120.400 0.001 0.000 2.780 224 K HA 0.000 4.320 4.320 0.001 0.000 0.191 224 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 224 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543