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 1kgo_1_C DATA FIRST_RESID 2 DATA SEQUENCE SNEYDEYIAN HTDPVKAINW NVIPDEKDLE VWDRLTGNFW LPEKIPVSND DATA SEQUENCE IQSWNKMTPQ EQLATMRVFT GLTLLDTIQG TVGAISLLPD AETMHEEAVY DATA SEQUENCE TNIAFMESVH AKSYSNIFMT LASTPQINEA FRWSEENENL QRKAKIIMSY DATA SEQUENCE YNGDDPLKKK VASTLLESFL FYSGFYLPMY LSSRAKLTNT ADIIRLIIRD DATA SEQUENCE ESVHGYYIGY KYQQGVKKLS EAEQEEYKAY TFDLMYDLYE NEIEYTEDIY DATA SEQUENCE DDLGWTEDVK RFLRYNANKA LNNLGYEGLF PTDETKVSPA ILSSLS 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.515 174.600 -0.142 0.000 1.055 2 S CA 0.000 58.151 58.200 -0.082 0.000 1.107 2 S CB 0.000 63.161 63.200 -0.065 0.000 0.593 3 N N 2.398 120.954 118.700 -0.240 0.000 2.456 3 N HA 0.259 5.000 4.740 0.002 0.000 0.296 3 N C 0.900 176.123 175.510 -0.477 0.000 1.102 3 N CA -0.428 52.338 53.050 -0.473 0.000 0.924 3 N CB 1.667 39.619 38.487 -0.890 0.000 1.186 3 N HN 0.882 nan 8.380 nan 0.000 0.492 4 E N 1.302 121.247 120.200 -0.425 0.000 2.209 4 E HA -0.222 4.130 4.350 0.002 0.000 0.196 4 E C 0.379 176.896 176.600 -0.138 0.000 0.993 4 E CA 1.530 57.807 56.400 -0.206 0.000 0.819 4 E CB 0.036 29.687 29.700 -0.082 0.000 0.745 4 E HN 0.705 nan 8.360 nan 0.000 0.477 5 Y N -1.564 118.755 120.300 0.032 0.000 2.485 5 Y HA 0.316 4.867 4.550 0.002 0.000 0.260 5 Y C 1.047 177.010 175.900 0.106 0.000 1.173 5 Y CA -0.398 57.739 58.100 0.062 0.000 1.252 5 Y CB -0.092 38.385 38.460 0.029 0.000 1.123 5 Y HN -0.128 nan 8.280 nan 0.000 0.524 6 D N 1.664 122.049 120.400 -0.026 0.000 2.144 6 D HA -0.216 4.426 4.640 0.002 0.000 0.199 6 D C 1.856 178.222 176.300 0.111 0.000 0.984 6 D CA 1.656 55.690 54.000 0.056 0.000 0.834 6 D CB -0.002 40.766 40.800 -0.053 0.000 0.955 6 D HN 0.691 nan 8.370 nan 0.000 0.465 7 E N -0.533 119.729 120.200 0.104 0.000 2.028 7 E HA -0.205 4.146 4.350 0.002 0.000 0.191 7 E C 2.137 178.841 176.600 0.173 0.000 0.988 7 E CA 0.519 56.986 56.400 0.111 0.000 0.799 7 E CB -0.165 29.592 29.700 0.096 0.000 0.755 7 E HN 0.272 nan 8.360 nan 0.000 0.447 8 Y N 1.398 121.768 120.300 0.117 0.000 2.128 8 Y HA -0.244 4.307 4.550 0.002 0.000 0.284 8 Y C 2.034 178.046 175.900 0.186 0.000 1.154 8 Y CA 2.060 60.241 58.100 0.135 0.000 1.149 8 Y CB -0.243 38.239 38.460 0.038 0.000 0.976 8 Y HN 0.056 nan 8.280 nan 0.000 0.505 9 I N -0.002 120.709 120.570 0.236 0.000 2.179 9 I HA -0.350 3.821 4.170 0.002 0.000 0.242 9 I C 2.658 178.811 176.117 0.061 0.000 1.088 9 I CA 1.281 62.664 61.300 0.139 0.000 1.357 9 I CB -0.833 37.299 38.000 0.219 0.000 1.051 9 I HN 0.361 nan 8.210 nan 0.000 0.409 10 A N 0.877 123.741 122.820 0.073 0.000 1.972 10 A HA -0.223 4.098 4.320 0.002 0.000 0.219 10 A C 1.877 179.456 177.584 -0.008 0.000 1.169 10 A CA 2.064 54.121 52.037 0.033 0.000 0.635 10 A CB -0.948 18.074 19.000 0.037 0.000 0.810 10 A HN 0.578 nan 8.150 nan 0.000 0.446 11 N N -1.529 117.164 118.700 -0.012 0.000 2.412 11 N HA 0.022 4.764 4.740 0.002 0.000 0.184 11 N C -0.527 174.776 175.510 -0.344 0.000 1.101 11 N CA 0.148 53.124 53.050 -0.123 0.000 0.881 11 N CB 0.134 38.563 38.487 -0.096 0.000 0.969 11 N HN 0.550 nan 8.380 nan 0.000 0.459 12 H N -0.738 118.170 119.070 -0.270 0.000 2.340 12 H HA 0.117 4.674 4.556 0.002 0.000 0.233 12 H C 0.922 176.162 175.328 -0.146 0.000 1.435 12 H CA -0.385 55.505 56.048 -0.263 0.000 1.389 12 H CB 0.808 30.282 29.762 -0.481 0.000 1.491 12 H HN -0.072 nan 8.280 nan 0.000 0.518 13 T N -0.605 113.916 114.554 -0.055 0.000 2.833 13 T HA -0.107 4.244 4.350 0.002 0.000 0.269 13 T C 0.724 175.415 174.700 -0.015 0.000 1.054 13 T CA 0.622 62.705 62.100 -0.028 0.000 1.135 13 T CB -0.136 68.708 68.868 -0.041 0.000 0.869 13 T HN 0.384 nan 8.240 nan 0.000 0.466 14 D N 3.186 123.575 120.400 -0.019 0.000 2.399 14 D HA 0.237 4.878 4.640 0.002 0.000 0.241 14 D C -1.930 174.375 176.300 0.008 0.000 1.133 14 D CA -1.192 52.803 54.000 -0.008 0.000 0.890 14 D CB 0.816 41.609 40.800 -0.012 0.000 1.201 14 D HN 0.385 nan 8.370 nan 0.000 0.432 15 P HA 0.107 nan 4.420 nan 0.000 0.278 15 P C -0.508 176.799 177.300 0.010 0.000 1.238 15 P CA -0.451 62.654 63.100 0.008 0.000 0.794 15 P CB 0.828 32.529 31.700 0.001 0.000 0.955 16 V N 3.542 123.465 119.914 0.015 0.000 2.555 16 V HA 0.133 4.254 4.120 0.002 0.000 0.286 16 V C 0.951 177.043 176.094 -0.003 0.000 1.044 16 V CA -0.050 62.258 62.300 0.014 0.000 1.026 16 V CB 0.170 32.005 31.823 0.020 0.000 0.981 16 V HN 0.482 nan 8.190 nan 0.000 0.480 17 K N 3.154 123.545 120.400 -0.014 0.000 2.138 17 K HA 0.727 5.048 4.320 0.002 0.000 0.263 17 K C -0.176 176.399 176.600 -0.041 0.000 0.965 17 K CA -0.422 55.847 56.287 -0.030 0.000 0.868 17 K CB 1.868 34.342 32.500 -0.043 0.000 1.083 17 K HN 0.794 nan 8.250 nan 0.000 0.443 18 A N 3.360 126.156 122.820 -0.040 0.000 2.309 18 A HA 0.285 4.606 4.320 0.002 0.000 0.298 18 A C -0.068 177.471 177.584 -0.075 0.000 1.165 18 A CA -0.649 51.364 52.037 -0.041 0.000 0.821 18 A CB 0.170 19.158 19.000 -0.019 0.000 1.102 18 A HN 0.901 nan 8.150 nan 0.000 0.500 19 I N 2.123 122.633 120.570 -0.100 0.000 2.710 19 I HA 0.032 4.203 4.170 0.002 0.000 0.286 19 I C -0.113 175.928 176.117 -0.128 0.000 1.181 19 I CA 0.217 61.391 61.300 -0.210 0.000 1.430 19 I CB 0.361 38.203 38.000 -0.264 0.000 1.367 19 I HN 0.693 nan 8.210 nan 0.000 0.577 20 N N 7.020 125.619 118.700 -0.169 0.000 2.531 20 N HA 0.184 4.925 4.740 0.002 0.000 0.268 20 N C -0.586 174.946 175.510 0.038 0.000 1.023 20 N CA -0.574 52.467 53.050 -0.016 0.000 0.896 20 N CB 0.602 39.084 38.487 -0.007 0.000 1.233 20 N HN 0.604 nan 8.380 nan 0.000 0.512 21 W N 1.981 123.313 121.300 0.054 0.000 3.180 21 W HA 0.189 4.850 4.660 0.002 0.000 0.254 21 W C 1.609 178.106 176.519 -0.038 0.000 1.318 21 W CA -0.245 57.114 57.345 0.023 0.000 1.608 21 W CB -0.046 29.375 29.460 -0.065 0.000 1.124 21 W HN 0.578 nan 8.180 nan 0.000 0.694 22 N N -0.088 118.699 118.700 0.146 0.000 2.463 22 N HA -0.038 4.704 4.740 0.002 0.000 0.181 22 N C -0.485 175.038 175.510 0.023 0.000 1.078 22 N CA 0.655 53.748 53.050 0.073 0.000 0.902 22 N CB 0.252 38.772 38.487 0.055 0.000 0.970 22 N HN -0.211 nan 8.380 nan 0.000 0.451 23 V N 2.349 122.263 119.914 0.001 0.000 2.419 23 V HA 0.354 4.475 4.120 0.002 0.000 0.287 23 V C -0.939 175.078 176.094 -0.127 0.000 1.017 23 V CA -0.749 61.530 62.300 -0.036 0.000 0.844 23 V CB 1.518 33.336 31.823 -0.008 0.000 1.011 23 V HN -0.014 nan 8.190 nan 0.000 0.429 24 I N 6.389 126.829 120.570 -0.216 0.000 2.359 24 I HA 0.369 4.540 4.170 0.002 0.000 0.284 24 I C -1.421 174.588 176.117 -0.180 0.000 1.018 24 I CA -2.031 59.015 61.300 -0.424 0.000 1.173 24 I CB 1.353 39.105 38.000 -0.414 0.000 1.326 24 I HN 0.364 nan 8.210 nan 0.000 0.462 25 P HA -0.085 nan 4.420 nan 0.000 0.216 25 P C 0.189 177.483 177.300 -0.011 0.000 1.153 25 P CA 1.284 64.368 63.100 -0.027 0.000 0.848 25 P CB 0.352 32.056 31.700 0.007 0.000 0.787 26 D N -0.979 119.419 120.400 -0.004 0.000 2.462 26 D HA 0.060 4.701 4.640 0.002 0.000 0.245 26 D C 0.551 176.871 176.300 0.033 0.000 1.122 26 D CA -0.253 53.776 54.000 0.050 0.000 0.864 26 D CB 0.880 41.752 40.800 0.119 0.000 1.098 26 D HN 0.003 nan 8.370 nan 0.000 0.541 27 E N 2.015 122.232 120.200 0.029 0.000 2.209 27 E HA -0.239 4.112 4.350 0.002 0.000 0.196 27 E C 1.291 177.928 176.600 0.062 0.000 0.993 27 E CA 0.816 57.233 56.400 0.028 0.000 0.819 27 E CB 0.363 30.081 29.700 0.031 0.000 0.745 27 E HN 0.218 nan 8.360 nan 0.000 0.477 28 K N 1.336 121.782 120.400 0.076 0.000 2.103 28 K HA -0.179 4.142 4.320 0.002 0.000 0.207 28 K C 1.370 178.061 176.600 0.153 0.000 1.048 28 K CA 1.597 57.923 56.287 0.065 0.000 0.930 28 K CB -0.054 32.380 32.500 -0.110 0.000 0.716 28 K HN 0.054 nan 8.250 nan 0.000 0.444 29 D N 0.147 120.669 120.400 0.204 0.000 2.123 29 D HA -0.184 4.457 4.640 0.002 0.000 0.196 29 D C 1.808 178.231 176.300 0.205 0.000 0.992 29 D CA 1.066 55.190 54.000 0.207 0.000 0.833 29 D CB -0.267 40.651 40.800 0.196 0.000 0.954 29 D HN 0.174 nan 8.370 nan 0.000 0.455 30 L N 1.260 122.600 121.223 0.194 0.000 2.093 30 L HA -0.107 4.234 4.340 0.002 0.000 0.208 30 L C 1.990 178.999 176.870 0.231 0.000 1.085 30 L CA 1.606 56.614 54.840 0.279 0.000 0.755 30 L CB -0.366 41.812 42.059 0.199 0.000 0.904 30 L HN -0.063 nan 8.230 nan 0.000 0.435 31 E N -1.051 119.237 120.200 0.147 0.000 2.058 31 E HA -0.216 4.135 4.350 0.002 0.000 0.194 31 E C 2.150 178.815 176.600 0.108 0.000 0.997 31 E CA 1.715 58.182 56.400 0.112 0.000 0.801 31 E CB -0.230 29.521 29.700 0.085 0.000 0.746 31 E HN 0.382 nan 8.360 nan 0.000 0.450 32 V N 1.254 121.212 119.914 0.073 0.000 2.427 32 V HA -0.216 3.905 4.120 0.002 0.000 0.248 32 V C 1.936 178.058 176.094 0.048 0.000 1.051 32 V CA 1.455 63.749 62.300 -0.009 0.000 1.048 32 V CB -0.608 31.028 31.823 -0.312 0.000 0.666 32 V HN 0.545 nan 8.190 nan 0.000 0.456 33 W N 1.395 122.668 121.300 -0.045 0.000 2.335 33 W HA -0.204 4.457 4.660 0.002 0.000 0.311 33 W C 2.041 178.562 176.519 0.002 0.000 1.213 33 W CA 2.126 59.478 57.345 0.012 0.000 1.274 33 W CB -0.438 29.084 29.460 0.105 0.000 1.148 33 W HN 0.334 nan 8.180 nan 0.000 0.498 34 D N 0.342 120.889 120.400 0.245 0.000 2.104 34 D HA -0.214 4.427 4.640 0.002 0.000 0.194 34 D C 2.115 178.416 176.300 0.001 0.000 0.994 34 D CA 1.985 56.053 54.000 0.113 0.000 0.830 34 D CB -0.414 40.471 40.800 0.142 0.000 0.959 34 D HN 0.040 nan 8.370 nan 0.000 0.452 35 R N 0.775 121.291 120.500 0.026 0.000 2.073 35 R HA -0.028 4.313 4.340 0.002 0.000 0.234 35 R C 2.392 178.693 176.300 0.003 0.000 1.134 35 R CA 1.076 57.188 56.100 0.019 0.000 0.952 35 R CB -0.858 29.467 30.300 0.041 0.000 0.850 35 R HN 0.201 nan 8.270 nan 0.000 0.433 36 L N -0.093 121.118 121.223 -0.019 0.000 2.027 36 L HA -0.130 4.211 4.340 0.002 0.000 0.206 36 L C 2.446 179.271 176.870 -0.075 0.000 1.074 36 L CA 1.950 56.786 54.840 -0.007 0.000 0.745 36 L CB -1.036 41.028 42.059 0.008 0.000 0.898 36 L HN 0.448 nan 8.230 nan 0.000 0.433 37 T N -3.023 111.358 114.554 -0.288 0.000 2.867 37 T HA -0.100 4.251 4.350 0.002 0.000 0.268 37 T C 1.868 176.513 174.700 -0.092 0.000 1.057 37 T CA 1.046 62.957 62.100 -0.316 0.000 1.136 37 T CB -0.799 67.663 68.868 -0.677 0.000 0.874 37 T HN 0.392 nan 8.240 nan 0.000 0.466 38 G N 1.293 110.057 108.800 -0.059 0.000 2.484 38 G HA2 -0.086 3.875 3.960 0.002 0.000 0.218 38 G HA3 -0.086 3.875 3.960 0.002 0.000 0.218 38 G C 1.375 176.320 174.900 0.075 0.000 1.130 38 G CA 0.115 45.222 45.100 0.011 0.000 0.784 38 G HN 0.489 nan 8.290 nan 0.000 0.543 39 N N -0.050 118.708 118.700 0.097 0.000 2.276 39 N HA 0.127 4.868 4.740 0.002 0.000 0.212 39 N C -0.142 175.536 175.510 0.280 0.000 1.127 39 N CA -0.658 52.482 53.050 0.151 0.000 0.834 39 N CB -0.056 38.502 38.487 0.119 0.000 1.014 39 N HN 0.298 nan 8.380 nan 0.000 0.491 40 F N 2.758 122.763 119.950 0.091 0.000 2.607 40 F HA 0.142 4.670 4.527 0.002 0.000 0.374 40 F C 0.274 176.180 175.800 0.178 0.000 1.104 40 F CA -0.255 57.789 58.000 0.073 0.000 1.296 40 F CB 0.383 39.395 39.000 0.019 0.000 1.085 40 F HN 0.063 nan 8.300 nan 0.000 0.584 41 W N 6.102 126.852 121.300 -0.917 0.000 3.005 41 W HA 0.657 5.318 4.660 0.002 0.000 0.343 41 W C -2.694 173.313 176.519 -0.853 0.000 1.243 41 W CA -1.544 55.343 57.345 -0.762 0.000 1.186 41 W CB 0.733 29.974 29.460 -0.364 0.000 1.453 41 W HN 0.541 nan 8.180 nan 0.000 0.575 42 L N 2.239 123.205 121.223 -0.428 0.000 2.422 42 L HA 0.345 4.686 4.340 0.002 0.000 0.264 42 L C -1.145 175.730 176.870 0.008 0.000 0.984 42 L CA -2.050 52.538 54.840 -0.420 0.000 0.819 42 L CB 3.191 45.090 42.059 -0.265 0.000 1.330 42 L HN 0.107 nan 8.230 nan 0.000 0.410 43 P HA -0.162 nan 4.420 nan 0.000 0.219 43 P C 0.684 178.004 177.300 0.033 0.000 1.146 43 P CA 1.170 64.349 63.100 0.132 0.000 0.808 43 P CB 0.464 32.179 31.700 0.026 0.000 0.779 44 E N 0.487 120.685 120.200 -0.003 0.000 2.331 44 E HA -0.162 4.189 4.350 0.002 0.000 0.199 44 E C 2.049 178.650 176.600 0.001 0.000 1.008 44 E CA 0.872 57.269 56.400 -0.005 0.000 0.843 44 E CB -0.689 29.007 29.700 -0.006 0.000 0.761 44 E HN 0.394 nan 8.360 nan 0.000 0.507 45 K N 0.368 120.777 120.400 0.015 0.000 2.211 45 K HA -0.079 4.243 4.320 0.002 0.000 0.203 45 K C -0.196 176.392 176.600 -0.020 0.000 1.050 45 K CA 0.592 56.883 56.287 0.007 0.000 0.945 45 K CB 0.192 32.709 32.500 0.029 0.000 0.732 45 K HN 0.028 nan 8.250 nan 0.000 0.451 46 I N 2.987 123.539 120.570 -0.030 0.000 2.354 46 I HA 0.186 4.357 4.170 0.002 0.000 0.292 46 I C -2.262 173.825 176.117 -0.049 0.000 0.989 46 I CA -2.951 58.312 61.300 -0.061 0.000 1.188 46 I CB 1.644 39.580 38.000 -0.107 0.000 1.342 46 I HN 0.019 nan 8.210 nan 0.000 0.457 47 P HA 0.113 nan 4.420 nan 0.000 0.256 47 P C 0.654 177.932 177.300 -0.038 0.000 1.689 47 P CA -0.129 62.950 63.100 -0.035 0.000 1.124 47 P CB 0.684 32.367 31.700 -0.029 0.000 1.766 48 V N 2.555 122.444 119.914 -0.042 0.000 2.759 48 V HA -0.203 3.918 4.120 0.002 0.000 0.256 48 V C 2.700 178.772 176.094 -0.036 0.000 1.080 48 V CA 2.191 64.464 62.300 -0.045 0.000 1.101 48 V CB -1.425 30.365 31.823 -0.055 0.000 0.698 48 V HN 0.519 nan 8.190 nan 0.000 0.477 49 S N 1.047 116.731 115.700 -0.027 0.000 2.420 49 S HA -0.262 4.209 4.470 0.002 0.000 0.237 49 S C 1.637 176.234 174.600 -0.005 0.000 1.023 49 S CA 1.715 59.906 58.200 -0.016 0.000 0.991 49 S CB -0.723 62.472 63.200 -0.008 0.000 0.792 49 S HN 0.675 nan 8.310 nan 0.000 0.488 50 N N 1.584 120.280 118.700 -0.007 0.000 2.550 50 N HA -0.000 4.741 4.740 0.002 0.000 0.186 50 N C 0.346 175.864 175.510 0.013 0.000 1.110 50 N CA 0.892 53.942 53.050 0.001 0.000 0.912 50 N CB -0.233 38.249 38.487 -0.009 0.000 0.968 50 N HN 0.490 nan 8.380 nan 0.000 0.448 51 D N 0.641 121.048 120.400 0.012 0.000 2.348 51 D HA 0.129 4.770 4.640 0.002 0.000 0.211 51 D C 1.973 178.327 176.300 0.091 0.000 0.998 51 D CA -0.089 53.936 54.000 0.041 0.000 0.873 51 D CB 0.232 41.046 40.800 0.023 0.000 0.925 51 D HN 0.261 nan 8.370 nan 0.000 0.524 52 I N 0.688 121.299 120.570 0.068 0.000 2.194 52 I HA -0.318 3.853 4.170 0.002 0.000 0.246 52 I C 2.489 178.708 176.117 0.171 0.000 1.093 52 I CA 1.181 62.555 61.300 0.124 0.000 1.355 52 I CB -0.163 37.883 38.000 0.077 0.000 1.046 52 I HN 0.033 nan 8.210 nan 0.000 0.413 53 Q N 0.495 120.359 119.800 0.107 0.000 2.084 53 Q HA -0.193 4.148 4.340 0.002 0.000 0.202 53 Q C 2.498 178.557 176.000 0.098 0.000 0.978 53 Q CA 2.302 58.157 55.803 0.086 0.000 0.844 53 Q CB -0.072 28.696 28.738 0.051 0.000 0.898 53 Q HN 0.648 nan 8.270 nan 0.000 0.426 54 S N -0.478 115.289 115.700 0.112 0.000 2.406 54 S HA -0.112 4.360 4.470 0.002 0.000 0.228 54 S C 1.619 176.324 174.600 0.174 0.000 1.020 54 S CA 0.328 58.593 58.200 0.109 0.000 0.965 54 S CB -0.840 62.413 63.200 0.088 0.000 0.798 54 S HN 0.569 nan 8.310 nan 0.000 0.488 55 W N 3.008 124.317 121.300 0.014 0.000 2.358 55 W HA -0.090 4.571 4.660 0.002 0.000 0.303 55 W C 0.873 177.398 176.519 0.009 0.000 1.208 55 W CA 1.225 58.581 57.345 0.018 0.000 1.274 55 W CB -0.418 29.060 29.460 0.030 0.000 1.138 55 W HN 0.306 nan 8.180 nan 0.000 0.515 56 N N 0.850 119.615 118.700 0.107 0.000 2.573 56 N HA -0.099 4.643 4.740 0.002 0.000 0.187 56 N C 1.112 176.580 175.510 -0.071 0.000 1.107 56 N CA 1.079 54.113 53.050 -0.026 0.000 0.918 56 N CB -0.280 38.238 38.487 0.051 0.000 0.966 56 N HN 0.358 nan 8.380 nan 0.000 0.448 57 K N -0.420 119.952 120.400 -0.046 0.000 2.358 57 K HA 0.244 4.565 4.320 0.002 0.000 0.197 57 K C 0.249 176.804 176.600 -0.075 0.000 1.025 57 K CA -0.030 56.229 56.287 -0.046 0.000 1.104 57 K CB 0.505 33.000 32.500 -0.009 0.000 0.855 57 K HN 0.103 nan 8.250 nan 0.000 0.531 58 M N 1.583 121.097 119.600 -0.145 0.000 2.277 58 M HA 0.058 4.539 4.480 0.002 0.000 0.350 58 M C 0.602 176.768 176.300 -0.223 0.000 1.180 58 M CA -0.391 54.809 55.300 -0.166 0.000 1.103 58 M CB 1.407 33.870 32.600 -0.228 0.000 1.577 58 M HN 0.038 nan 8.290 nan 0.000 0.459 59 T N -0.408 114.052 114.554 -0.157 0.000 2.802 59 T HA 0.181 4.532 4.350 0.002 0.000 0.305 59 T C -2.124 172.434 174.700 -0.236 0.000 1.053 59 T CA -1.301 60.700 62.100 -0.165 0.000 1.058 59 T CB 0.333 69.131 68.868 -0.117 0.000 0.988 59 T HN 0.411 nan 8.240 nan 0.000 0.539 60 P HA -0.073 nan 4.420 nan 0.000 0.218 60 P C 1.579 178.734 177.300 -0.242 0.000 1.148 60 P CA 1.001 63.964 63.100 -0.229 0.000 0.822 60 P CB 0.018 31.616 31.700 -0.170 0.000 0.784 61 Q N -0.365 119.301 119.800 -0.225 0.000 2.119 61 Q HA -0.145 4.197 4.340 0.002 0.000 0.201 61 Q C 2.005 177.816 176.000 -0.315 0.000 0.972 61 Q CA 1.377 57.023 55.803 -0.262 0.000 0.847 61 Q CB -0.713 27.876 28.738 -0.249 0.000 0.903 61 Q HN 0.411 nan 8.270 nan 0.000 0.433 62 E N 0.113 120.146 120.200 -0.278 0.000 2.150 62 E HA -0.178 4.173 4.350 0.002 0.000 0.193 62 E C 1.971 178.427 176.600 -0.241 0.000 0.985 62 E CA 0.821 57.073 56.400 -0.246 0.000 0.814 62 E CB 0.027 29.667 29.700 -0.100 0.000 0.752 62 E HN 0.449 nan 8.360 nan 0.000 0.466 63 Q N 0.191 119.787 119.800 -0.340 0.000 2.137 63 Q HA -0.098 4.243 4.340 0.002 0.000 0.198 63 Q C 2.274 178.162 176.000 -0.188 0.000 0.960 63 Q CA 0.564 56.142 55.803 -0.377 0.000 0.847 63 Q CB -0.008 28.303 28.738 -0.712 0.000 0.915 63 Q HN 0.178 nan 8.270 nan 0.000 0.448 64 L N 0.862 121.928 121.223 -0.262 0.000 2.017 64 L HA -0.112 4.229 4.340 0.002 0.000 0.208 64 L C 2.193 178.828 176.870 -0.391 0.000 1.073 64 L CA 2.013 56.673 54.840 -0.300 0.000 0.745 64 L CB -0.704 41.170 42.059 -0.308 0.000 0.894 64 L HN 0.108 nan 8.230 nan 0.000 0.432 65 A N -1.568 121.008 122.820 -0.408 0.000 1.902 65 A HA -0.206 4.115 4.320 0.002 0.000 0.217 65 A C 2.264 179.615 177.584 -0.388 0.000 1.181 65 A CA 2.330 54.070 52.037 -0.495 0.000 0.623 65 A CB -1.260 17.408 19.000 -0.552 0.000 0.818 65 A HN 0.512 nan 8.150 nan 0.000 0.443 66 T N 0.271 114.669 114.554 -0.259 0.000 2.652 66 T HA -0.178 4.173 4.350 0.002 0.000 0.267 66 T C 1.994 176.513 174.700 -0.302 0.000 1.039 66 T CA 1.771 63.698 62.100 -0.287 0.000 1.153 66 T CB -0.294 68.535 68.868 -0.064 0.000 0.863 66 T HN 0.300 nan 8.240 nan 0.000 0.428 67 M N 1.029 120.542 119.600 -0.145 0.000 2.108 67 M HA -0.054 4.427 4.480 0.002 0.000 0.261 67 M C 2.294 178.470 176.300 -0.208 0.000 1.066 67 M CA 1.587 56.799 55.300 -0.146 0.000 1.107 67 M CB -1.042 31.393 32.600 -0.275 0.000 1.356 67 M HN 0.251 nan 8.290 nan 0.000 0.406 68 R N -0.638 119.583 120.500 -0.465 0.000 2.062 68 R HA -0.043 4.298 4.340 0.002 0.000 0.229 68 R C 2.315 178.445 176.300 -0.283 0.000 1.128 68 R CA 1.132 56.754 56.100 -0.797 0.000 0.960 68 R CB -0.647 28.760 30.300 -1.488 0.000 0.855 68 R HN 0.203 nan 8.270 nan 0.000 0.432 69 V N 0.993 120.808 119.914 -0.165 0.000 2.332 69 V HA -0.244 3.877 4.120 0.002 0.000 0.248 69 V C 2.128 178.421 176.094 0.331 0.000 1.055 69 V CA 1.686 64.066 62.300 0.134 0.000 1.038 69 V CB -0.530 31.382 31.823 0.149 0.000 0.651 69 V HN 0.156 nan 8.190 nan 0.000 0.450 70 F N 0.760 120.735 119.950 0.041 0.000 2.186 70 F HA -0.095 4.433 4.527 0.002 0.000 0.299 70 F C 2.607 178.298 175.800 -0.181 0.000 1.090 70 F CA 1.530 59.437 58.000 -0.154 0.000 1.307 70 F CB -1.715 37.304 39.000 0.032 0.000 1.019 70 F HN 0.163 nan 8.300 nan 0.000 0.489 71 T N -0.644 114.075 114.554 0.275 0.000 2.867 71 T HA -0.066 4.285 4.350 0.002 0.000 0.268 71 T C 2.344 177.125 174.700 0.136 0.000 1.057 71 T CA 1.242 63.391 62.100 0.082 0.000 1.136 71 T CB -0.765 68.065 68.868 -0.064 0.000 0.874 71 T HN 0.371 nan 8.240 nan 0.000 0.466 72 G N 1.327 110.294 108.800 0.279 0.000 2.402 72 G HA2 -0.067 3.894 3.960 0.002 0.000 0.216 72 G HA3 -0.067 3.894 3.960 0.002 0.000 0.216 72 G C 1.455 176.443 174.900 0.147 0.000 1.162 72 G CA 0.278 45.556 45.100 0.296 0.000 0.777 72 G HN 0.431 nan 8.290 nan 0.000 0.539 73 L N 0.543 121.808 121.223 0.071 0.000 2.093 73 L HA -0.048 4.293 4.340 0.002 0.000 0.208 73 L C 3.099 180.019 176.870 0.084 0.000 1.085 73 L CA 1.360 56.238 54.840 0.062 0.000 0.755 73 L CB -0.682 41.267 42.059 -0.183 0.000 0.904 73 L HN 0.151 nan 8.230 nan 0.000 0.435 74 T N 0.337 114.839 114.554 -0.087 0.000 2.833 74 T HA -0.166 4.185 4.350 0.002 0.000 0.269 74 T C 1.801 176.636 174.700 0.225 0.000 1.054 74 T CA 1.118 63.307 62.100 0.149 0.000 1.135 74 T CB -0.159 68.823 68.868 0.191 0.000 0.869 74 T HN 0.131 nan 8.240 nan 0.000 0.466 75 L N 1.065 122.391 121.223 0.170 0.000 2.027 75 L HA 0.094 4.435 4.340 0.002 0.000 0.206 75 L C 2.119 179.081 176.870 0.154 0.000 1.074 75 L CA 1.564 56.498 54.840 0.156 0.000 0.745 75 L CB -0.740 41.378 42.059 0.098 0.000 0.898 75 L HN 0.217 nan 8.230 nan 0.000 0.433 76 L N -0.554 120.755 121.223 0.143 0.000 2.012 76 L HA -0.232 4.109 4.340 0.002 0.000 0.210 76 L C 2.363 179.402 176.870 0.281 0.000 1.073 76 L CA 1.595 56.486 54.840 0.084 0.000 0.748 76 L CB -1.052 40.895 42.059 -0.186 0.000 0.891 76 L HN 0.330 nan 8.230 nan 0.000 0.431 77 D N -0.407 120.306 120.400 0.522 0.000 2.117 77 D HA -0.151 4.490 4.640 0.002 0.000 0.197 77 D C 2.134 178.610 176.300 0.294 0.000 0.987 77 D CA 1.764 56.069 54.000 0.509 0.000 0.829 77 D CB -0.097 40.977 40.800 0.456 0.000 0.961 77 D HN 0.307 nan 8.370 nan 0.000 0.460 78 T N 1.258 115.960 114.554 0.246 0.000 2.684 78 T HA -0.112 4.239 4.350 0.002 0.000 0.267 78 T C 2.243 177.035 174.700 0.152 0.000 1.036 78 T CA 0.664 62.873 62.100 0.182 0.000 1.148 78 T CB -0.156 68.822 68.868 0.184 0.000 0.863 78 T HN 0.161 nan 8.240 nan 0.000 0.436 79 I N 0.591 121.257 120.570 0.161 0.000 2.252 79 I HA -0.159 4.013 4.170 0.002 0.000 0.245 79 I C 2.791 178.996 176.117 0.146 0.000 1.102 79 I CA 1.125 62.517 61.300 0.153 0.000 1.385 79 I CB -0.289 37.810 38.000 0.165 0.000 1.064 79 I HN 0.173 nan 8.210 nan 0.000 0.414 80 Q N 1.003 120.912 119.800 0.182 0.000 2.119 80 Q HA -0.114 4.228 4.340 0.002 0.000 0.201 80 Q C 2.071 178.109 176.000 0.063 0.000 0.972 80 Q CA 1.994 57.886 55.803 0.148 0.000 0.847 80 Q CB -0.471 28.441 28.738 0.290 0.000 0.903 80 Q HN 0.480 nan 8.270 nan 0.000 0.433 81 G N -1.260 107.595 108.800 0.092 0.000 2.396 81 G HA2 -0.179 3.782 3.960 0.002 0.000 0.214 81 G HA3 -0.179 3.782 3.960 0.002 0.000 0.214 81 G C 1.399 176.318 174.900 0.032 0.000 1.166 81 G CA 1.167 46.297 45.100 0.049 0.000 0.793 81 G HN 0.524 nan 8.290 nan 0.000 0.533 82 T N -2.589 111.991 114.554 0.043 0.000 3.060 82 T HA 0.314 4.665 4.350 0.002 0.000 0.249 82 T C 1.550 176.254 174.700 0.007 0.000 1.079 82 T CA 0.933 63.054 62.100 0.034 0.000 1.013 82 T CB 0.661 69.563 68.868 0.055 0.000 0.975 82 T HN 0.038 nan 8.240 nan 0.000 0.518 83 V N -0.190 119.708 119.914 -0.027 0.000 3.177 83 V HA 0.402 4.523 4.120 0.002 0.000 0.220 83 V C 2.731 178.622 176.094 -0.338 0.000 1.395 83 V CA 0.475 62.729 62.300 -0.076 0.000 1.317 83 V CB -0.504 31.348 31.823 0.048 0.000 1.148 83 V HN 0.444 nan 8.190 nan 0.000 0.499 84 G N 0.648 109.126 108.800 -0.538 0.000 2.464 84 G HA2 -0.139 3.822 3.960 0.002 0.000 0.214 84 G HA3 -0.139 3.822 3.960 0.002 0.000 0.214 84 G C 1.722 176.214 174.900 -0.679 0.000 1.218 84 G CA 1.409 45.775 45.100 -1.223 0.000 0.794 84 G HN 0.578 nan 8.290 nan 0.000 0.542 85 A N 0.841 123.456 122.820 -0.342 0.000 1.902 85 A HA -0.004 4.317 4.320 0.002 0.000 0.217 85 A C 2.362 179.793 177.584 -0.256 0.000 1.181 85 A CA 1.622 53.500 52.037 -0.266 0.000 0.623 85 A CB -0.352 18.589 19.000 -0.099 0.000 0.818 85 A HN 0.284 nan 8.150 nan 0.000 0.443 86 I N 1.207 121.675 120.570 -0.171 0.000 2.208 86 I HA -0.225 3.946 4.170 0.002 0.000 0.245 86 I C 2.769 178.808 176.117 -0.129 0.000 1.097 86 I CA 2.144 63.384 61.300 -0.100 0.000 1.363 86 I CB -1.710 36.254 38.000 -0.060 0.000 1.051 86 I HN 0.535 nan 8.210 nan 0.000 0.413 87 S N 0.656 116.233 115.700 -0.205 0.000 2.474 87 S HA -0.034 4.437 4.470 0.002 0.000 0.235 87 S C 1.856 176.369 174.600 -0.145 0.000 0.997 87 S CA 0.582 58.696 58.200 -0.144 0.000 0.949 87 S CB -0.628 62.491 63.200 -0.136 0.000 0.766 87 S HN 0.501 nan 8.310 nan 0.000 0.517 88 L N 0.348 121.401 121.223 -0.282 0.000 2.446 88 L HA 0.123 4.464 4.340 0.002 0.000 0.219 88 L C 2.221 179.003 176.870 -0.147 0.000 1.116 88 L CA 0.020 54.651 54.840 -0.348 0.000 0.844 88 L CB -0.471 41.061 42.059 -0.878 0.000 0.970 88 L HN 0.273 nan 8.230 nan 0.000 0.457 89 L N 1.151 122.353 121.223 -0.036 0.000 1.990 89 L HA -0.156 4.186 4.340 0.002 0.000 0.213 89 L C 0.143 177.093 176.870 0.133 0.000 1.072 89 L CA 2.437 57.380 54.840 0.172 0.000 0.755 89 L CB -2.508 39.624 42.059 0.122 0.000 0.889 89 L HN 0.252 nan 8.230 nan 0.000 0.432 90 P HA -0.124 nan 4.420 nan 0.000 0.225 90 P C 0.499 177.836 177.300 0.062 0.000 1.148 90 P CA 1.203 64.340 63.100 0.062 0.000 0.779 90 P CB -0.006 31.722 31.700 0.047 0.000 0.780 91 D N -0.325 120.119 120.400 0.073 0.000 2.349 91 D HA 0.139 4.781 4.640 0.002 0.000 0.214 91 D C 0.895 177.250 176.300 0.092 0.000 1.063 91 D CA -0.026 54.013 54.000 0.064 0.000 0.847 91 D CB 0.053 40.883 40.800 0.049 0.000 0.933 91 D HN 0.094 nan 8.370 nan 0.000 0.513 92 A N 1.400 124.311 122.820 0.151 0.000 2.565 92 A HA -0.100 4.221 4.320 0.002 0.000 0.237 92 A C 1.442 179.055 177.584 0.048 0.000 1.053 92 A CA 0.223 52.350 52.037 0.150 0.000 0.755 92 A CB 0.581 19.668 19.000 0.145 0.000 0.980 92 A HN -0.057 nan 8.150 nan 0.000 0.506 93 E N 0.205 120.417 120.200 0.021 0.000 2.152 93 E HA -0.053 4.298 4.350 0.002 0.000 0.192 93 E C 0.897 177.488 176.600 -0.016 0.000 0.983 93 E CA 1.653 58.048 56.400 -0.008 0.000 0.818 93 E CB 0.076 29.763 29.700 -0.023 0.000 0.758 93 E HN 0.924 nan 8.360 nan 0.000 0.467 94 T N -4.018 110.522 114.554 -0.022 0.000 2.883 94 T HA 0.399 4.751 4.350 0.002 0.000 0.296 94 T C 0.900 175.505 174.700 -0.158 0.000 1.117 94 T CA -0.683 61.381 62.100 -0.060 0.000 1.006 94 T CB 1.283 70.172 68.868 0.035 0.000 1.191 94 T HN -0.200 nan 8.240 nan 0.000 0.508 95 M N 0.140 119.538 119.600 -0.337 0.000 2.394 95 M HA 0.037 4.518 4.480 0.002 0.000 0.264 95 M C 1.647 177.605 176.300 -0.570 0.000 1.073 95 M CA 1.329 56.373 55.300 -0.426 0.000 1.111 95 M CB -0.533 31.769 32.600 -0.497 0.000 1.401 95 M HN 0.780 nan 8.290 nan 0.000 0.448 96 H N -0.530 118.297 119.070 -0.404 0.000 2.428 96 H HA -0.101 4.456 4.556 0.002 0.000 0.296 96 H C 1.996 177.214 175.328 -0.184 0.000 1.062 96 H CA 1.465 57.183 56.048 -0.550 0.000 1.350 96 H CB -0.146 29.183 29.762 -0.722 0.000 1.403 96 H HN 0.478 nan 8.280 nan 0.000 0.533 97 E N 1.504 121.669 120.200 -0.058 0.000 2.072 97 E HA -0.199 4.152 4.350 0.002 0.000 0.191 97 E C 1.616 178.050 176.600 -0.276 0.000 0.985 97 E CA 1.067 57.404 56.400 -0.105 0.000 0.801 97 E CB 0.096 29.731 29.700 -0.108 0.000 0.750 97 E HN 0.596 nan 8.360 nan 0.000 0.452 98 E N 0.412 120.545 120.200 -0.111 0.000 2.097 98 E HA -0.240 4.111 4.350 0.002 0.000 0.196 98 E C 2.096 178.769 176.600 0.122 0.000 1.000 98 E CA 1.089 57.528 56.400 0.064 0.000 0.804 98 E CB -0.211 29.517 29.700 0.047 0.000 0.740 98 E HN 0.407 nan 8.360 nan 0.000 0.454 99 A N 0.983 123.859 122.820 0.093 0.000 1.902 99 A HA -0.160 4.161 4.320 0.002 0.000 0.217 99 A C 2.536 180.383 177.584 0.438 0.000 1.181 99 A CA 1.294 53.489 52.037 0.263 0.000 0.623 99 A CB -0.734 18.407 19.000 0.235 0.000 0.818 99 A HN 0.125 nan 8.150 nan 0.000 0.443 100 V N -1.049 119.069 119.914 0.341 0.000 2.287 100 V HA -0.298 3.823 4.120 0.002 0.000 0.248 100 V C 2.438 178.685 176.094 0.256 0.000 1.053 100 V CA 2.066 64.542 62.300 0.294 0.000 1.027 100 V CB -1.112 30.718 31.823 0.012 0.000 0.646 100 V HN 0.647 nan 8.190 nan 0.000 0.447 101 Y N 1.388 121.820 120.300 0.221 0.000 2.207 101 Y HA -0.234 4.317 4.550 0.002 0.000 0.287 101 Y C 2.969 178.936 175.900 0.111 0.000 1.156 101 Y CA 1.573 59.758 58.100 0.142 0.000 1.182 101 Y CB -1.683 36.853 38.460 0.126 0.000 0.979 101 Y HN 0.516 nan 8.280 nan 0.000 0.521 102 T N -1.872 112.866 114.554 0.306 0.000 2.962 102 T HA -0.174 4.177 4.350 0.002 0.000 0.270 102 T C 1.799 176.625 174.700 0.211 0.000 1.088 102 T CA 1.298 63.532 62.100 0.223 0.000 1.127 102 T CB -0.464 68.526 68.868 0.204 0.000 0.883 102 T HN 0.439 nan 8.240 nan 0.000 0.493 103 N N 1.283 120.112 118.700 0.215 0.000 2.250 103 N HA -0.016 4.726 4.740 0.002 0.000 0.181 103 N C 1.962 177.553 175.510 0.134 0.000 1.017 103 N CA 0.992 54.136 53.050 0.156 0.000 0.866 103 N CB -0.224 38.269 38.487 0.009 0.000 0.985 103 N HN 0.498 nan 8.380 nan 0.000 0.429 104 I N 1.378 121.990 120.570 0.070 0.000 2.226 104 I HA -0.202 3.969 4.170 0.002 0.000 0.245 104 I C 2.604 178.696 176.117 -0.043 0.000 1.100 104 I CA 0.985 62.218 61.300 -0.111 0.000 1.374 104 I CB -0.376 37.469 38.000 -0.258 0.000 1.057 104 I HN 0.137 nan 8.210 nan 0.000 0.413 105 A N 1.047 123.894 122.820 0.045 0.000 1.877 105 A HA -0.276 4.045 4.320 0.002 0.000 0.216 105 A C 2.238 179.862 177.584 0.067 0.000 1.186 105 A CA 1.667 53.734 52.037 0.051 0.000 0.620 105 A CB -1.007 18.040 19.000 0.079 0.000 0.822 105 A HN 0.458 nan 8.150 nan 0.000 0.443 106 F N 0.314 120.250 119.950 -0.024 0.000 2.069 106 F HA -0.189 4.339 4.527 0.002 0.000 0.298 106 F C 2.142 177.881 175.800 -0.102 0.000 1.113 106 F CA 2.024 60.000 58.000 -0.040 0.000 1.214 106 F CB -0.354 38.633 39.000 -0.022 0.000 0.978 106 F HN 0.105 nan 8.300 nan 0.000 0.474 107 M N 0.392 119.720 119.600 -0.454 0.000 2.279 107 M HA -0.141 4.340 4.480 0.002 0.000 0.264 107 M C 1.948 177.767 176.300 -0.802 0.000 1.062 107 M CA 1.184 56.060 55.300 -0.708 0.000 1.099 107 M CB -1.244 31.157 32.600 -0.331 0.000 1.394 107 M HN 0.208 nan 8.290 nan 0.000 0.426 108 E N -0.078 119.858 120.200 -0.440 0.000 2.106 108 E HA -0.063 4.288 4.350 0.002 0.000 0.192 108 E C 2.140 178.638 176.600 -0.171 0.000 0.984 108 E CA 1.056 57.298 56.400 -0.264 0.000 0.806 108 E CB -0.233 29.473 29.700 0.010 0.000 0.750 108 E HN 0.423 nan 8.360 nan 0.000 0.458 109 S N 0.611 116.197 115.700 -0.190 0.000 2.402 109 S HA -0.074 4.397 4.470 0.002 0.000 0.229 109 S C 2.254 176.712 174.600 -0.237 0.000 1.021 109 S CA 0.699 58.828 58.200 -0.119 0.000 0.974 109 S CB -0.099 63.074 63.200 -0.045 0.000 0.800 109 S HN 0.041 nan 8.310 nan 0.000 0.484 110 V N 1.826 121.430 119.914 -0.516 0.000 2.427 110 V HA -0.202 3.920 4.120 0.002 0.000 0.248 110 V C 2.032 177.903 176.094 -0.372 0.000 1.051 110 V CA 1.669 63.612 62.300 -0.595 0.000 1.048 110 V CB -0.823 30.389 31.823 -1.019 0.000 0.666 110 V HN 0.617 nan 8.190 nan 0.000 0.456 111 H N -0.033 118.834 119.070 -0.337 0.000 2.321 111 H HA -0.103 4.455 4.556 0.002 0.000 0.300 111 H C 2.388 177.637 175.328 -0.131 0.000 1.087 111 H CA 1.054 56.981 56.048 -0.202 0.000 1.319 111 H CB -0.076 29.651 29.762 -0.059 0.000 1.379 111 H HN 0.474 nan 8.280 nan 0.000 0.501 112 A N 1.520 124.439 122.820 0.164 0.000 1.883 112 A HA -0.245 4.076 4.320 0.002 0.000 0.217 112 A C 2.193 179.874 177.584 0.161 0.000 1.186 112 A CA 1.925 54.120 52.037 0.263 0.000 0.624 112 A CB -0.507 18.619 19.000 0.210 0.000 0.822 112 A HN 0.329 nan 8.150 nan 0.000 0.444 113 K N 0.280 120.693 120.400 0.022 0.000 2.147 113 K HA -0.140 4.181 4.320 0.002 0.000 0.205 113 K C 2.213 178.763 176.600 -0.084 0.000 1.049 113 K CA 1.599 57.879 56.287 -0.012 0.000 0.936 113 K CB -0.189 32.277 32.500 -0.056 0.000 0.722 113 K HN 0.632 nan 8.250 nan 0.000 0.446 114 S N -0.418 115.164 115.700 -0.197 0.000 2.399 114 S HA -0.177 4.294 4.470 0.002 0.000 0.231 114 S C 1.761 176.135 174.600 -0.376 0.000 1.022 114 S CA 0.823 58.862 58.200 -0.268 0.000 0.983 114 S CB -0.593 62.456 63.200 -0.252 0.000 0.803 114 S HN 0.356 nan 8.310 nan 0.000 0.480 115 Y N 2.243 122.411 120.300 -0.220 0.000 2.293 115 Y HA 0.081 4.632 4.550 0.002 0.000 0.291 115 Y C 3.055 178.645 175.900 -0.517 0.000 1.137 115 Y CA 0.785 58.612 58.100 -0.455 0.000 1.202 115 Y CB -0.804 37.399 38.460 -0.429 0.000 0.990 115 Y HN 0.274 nan 8.280 nan 0.000 0.537 116 S N -0.111 115.559 115.700 -0.049 0.000 2.387 116 S HA -0.150 4.321 4.470 0.002 0.000 0.226 116 S C 1.747 176.377 174.600 0.051 0.000 1.026 116 S CA 1.125 59.381 58.200 0.095 0.000 0.972 116 S CB -0.327 62.974 63.200 0.169 0.000 0.814 116 S HN 0.492 nan 8.310 nan 0.000 0.477 117 N N 1.583 120.268 118.700 -0.025 0.000 2.166 117 N HA 0.042 4.783 4.740 0.002 0.000 0.186 117 N C 1.512 177.004 175.510 -0.030 0.000 1.019 117 N CA 0.980 54.016 53.050 -0.024 0.000 0.856 117 N CB -0.300 38.155 38.487 -0.053 0.000 0.993 117 N HN 0.374 nan 8.380 nan 0.000 0.426 118 I N -0.397 120.120 120.570 -0.088 0.000 2.163 118 I HA -0.228 3.943 4.170 0.002 0.000 0.240 118 I C 1.422 177.564 176.117 0.042 0.000 1.081 118 I CA 0.826 62.087 61.300 -0.065 0.000 1.353 118 I CB -0.250 37.704 38.000 -0.076 0.000 1.054 118 I HN 0.008 nan 8.210 nan 0.000 0.407 119 F N 0.929 120.924 119.950 0.076 0.000 2.095 119 F HA -0.229 4.299 4.527 0.002 0.000 0.298 119 F C 2.581 178.385 175.800 0.006 0.000 1.104 119 F CA 1.426 59.455 58.000 0.049 0.000 1.232 119 F CB -1.182 37.920 39.000 0.171 0.000 0.987 119 F HN 0.029 nan 8.300 nan 0.000 0.475 120 M N -0.919 118.820 119.600 0.233 0.000 2.358 120 M HA -0.163 4.318 4.480 0.002 0.000 0.264 120 M C 1.743 178.077 176.300 0.057 0.000 1.064 120 M CA 1.593 56.969 55.300 0.127 0.000 1.093 120 M CB -0.644 32.016 32.600 0.100 0.000 1.401 120 M HN 0.056 nan 8.290 nan 0.000 0.440 121 T N 0.021 114.587 114.554 0.021 0.000 2.976 121 T HA 0.130 4.482 4.350 0.002 0.000 0.257 121 T C 1.716 176.364 174.700 -0.086 0.000 1.051 121 T CA 0.798 62.882 62.100 -0.028 0.000 1.141 121 T CB 0.143 68.984 68.868 -0.046 0.000 0.881 121 T HN 0.317 nan 8.240 nan 0.000 0.461 122 L N -0.209 120.902 121.223 -0.187 0.000 2.500 122 L HA 0.484 4.825 4.340 0.002 0.000 0.219 122 L C 1.201 177.902 176.870 -0.282 0.000 1.057 122 L CA -0.155 54.416 54.840 -0.447 0.000 0.854 122 L CB -0.125 41.285 42.059 -1.082 0.000 1.078 122 L HN 0.097 nan 8.230 nan 0.000 0.480 123 A N 0.362 123.120 122.820 -0.104 0.000 2.269 123 A HA 0.572 4.893 4.320 0.002 0.000 0.319 123 A C 0.275 177.918 177.584 0.099 0.000 1.110 123 A CA -0.316 51.779 52.037 0.096 0.000 0.847 123 A CB 0.781 19.820 19.000 0.066 0.000 1.161 123 A HN 0.210 nan 8.150 nan 0.000 0.497 124 S N -0.034 115.734 115.700 0.113 0.000 2.617 124 S HA 0.258 4.729 4.470 0.002 0.000 0.269 124 S C 0.927 175.560 174.600 0.056 0.000 1.292 124 S CA 0.333 58.580 58.200 0.078 0.000 1.010 124 S CB 0.752 63.995 63.200 0.072 0.000 0.944 124 S HN 0.629 nan 8.310 nan 0.000 0.536 125 T N 2.743 117.327 114.554 0.051 0.000 2.759 125 T HA -0.003 4.348 4.350 0.002 0.000 0.269 125 T C -1.039 173.685 174.700 0.041 0.000 1.042 125 T CA 1.599 63.727 62.100 0.047 0.000 1.140 125 T CB -1.385 67.506 68.868 0.040 0.000 0.864 125 T HN 0.576 nan 8.240 nan 0.000 0.455 126 P HA -0.009 nan 4.420 nan 0.000 0.217 126 P C 1.681 178.993 177.300 0.020 0.000 1.151 126 P CA 0.958 64.075 63.100 0.028 0.000 0.828 126 P CB -0.017 31.696 31.700 0.022 0.000 0.788 127 Q N -0.861 118.946 119.800 0.011 0.000 2.124 127 Q HA -0.113 4.228 4.340 0.002 0.000 0.202 127 Q C 2.104 178.063 176.000 -0.069 0.000 0.977 127 Q CA 1.141 56.930 55.803 -0.024 0.000 0.850 127 Q CB -0.474 28.265 28.738 0.003 0.000 0.901 127 Q HN 0.286 nan 8.270 nan 0.000 0.429 128 I N 0.951 121.497 120.570 -0.040 0.000 2.202 128 I HA -0.271 3.900 4.170 0.002 0.000 0.242 128 I C 1.736 177.961 176.117 0.180 0.000 1.091 128 I CA 0.801 62.099 61.300 -0.004 0.000 1.368 128 I CB -0.374 37.676 38.000 0.083 0.000 1.058 128 I HN 0.221 nan 8.210 nan 0.000 0.410 129 N N 0.944 119.721 118.700 0.129 0.000 2.166 129 N HA -0.173 4.568 4.740 0.002 0.000 0.186 129 N C 1.702 177.308 175.510 0.161 0.000 1.019 129 N CA 1.252 54.394 53.050 0.153 0.000 0.856 129 N CB -0.247 38.289 38.487 0.083 0.000 0.993 129 N HN 0.469 nan 8.380 nan 0.000 0.426 130 E N 0.716 120.971 120.200 0.092 0.000 2.106 130 E HA -0.029 4.323 4.350 0.002 0.000 0.192 130 E C 1.952 178.611 176.600 0.099 0.000 0.984 130 E CA 0.937 57.384 56.400 0.077 0.000 0.806 130 E CB -0.045 29.665 29.700 0.018 0.000 0.750 130 E HN 0.337 nan 8.360 nan 0.000 0.458 131 A N 0.672 123.506 122.820 0.024 0.000 1.902 131 A HA -0.156 4.165 4.320 0.002 0.000 0.217 131 A C 1.853 179.495 177.584 0.097 0.000 1.181 131 A CA 1.101 53.111 52.037 -0.046 0.000 0.623 131 A CB -0.674 18.143 19.000 -0.306 0.000 0.818 131 A HN 0.174 nan 8.150 nan 0.000 0.443 132 F N -0.497 119.541 119.950 0.147 0.000 2.234 132 F HA -0.026 4.502 4.527 0.002 0.000 0.299 132 F C 2.451 178.346 175.800 0.157 0.000 1.087 132 F CA 1.570 59.674 58.000 0.174 0.000 1.340 132 F CB -0.155 38.923 39.000 0.130 0.000 1.031 132 F HN 0.159 nan 8.300 nan 0.000 0.500 133 R N -0.541 120.134 120.500 0.291 0.000 2.066 133 R HA -0.232 4.109 4.340 0.002 0.000 0.232 133 R C 2.271 178.680 176.300 0.182 0.000 1.131 133 R CA 1.859 58.076 56.100 0.196 0.000 0.955 133 R CB -0.851 29.540 30.300 0.151 0.000 0.851 133 R HN 0.449 nan 8.270 nan 0.000 0.432 134 W N 1.624 122.935 121.300 0.019 0.000 2.325 134 W HA -0.261 4.400 4.660 0.002 0.000 0.299 134 W C 2.218 178.742 176.519 0.007 0.000 1.215 134 W CA 2.174 59.515 57.345 -0.006 0.000 1.244 134 W CB -0.352 29.082 29.460 -0.043 0.000 1.140 134 W HN 0.201 nan 8.180 nan 0.000 0.523 135 S N -0.282 115.455 115.700 0.062 0.000 2.423 135 S HA -0.202 4.269 4.470 0.002 0.000 0.231 135 S C 1.570 176.032 174.600 -0.230 0.000 1.014 135 S CA 1.513 59.553 58.200 -0.266 0.000 0.965 135 S CB -0.610 62.630 63.200 0.068 0.000 0.785 135 S HN 0.575 nan 8.310 nan 0.000 0.495 136 E N 0.870 121.024 120.200 -0.077 0.000 2.216 136 E HA -0.001 4.350 4.350 0.002 0.000 0.192 136 E C 1.703 178.238 176.600 -0.107 0.000 0.988 136 E CA 0.915 57.285 56.400 -0.049 0.000 0.834 136 E CB 0.024 29.743 29.700 0.032 0.000 0.772 136 E HN 0.732 nan 8.360 nan 0.000 0.479 137 E N 0.468 120.570 120.200 -0.163 0.000 2.476 137 E HA 0.035 4.386 4.350 0.002 0.000 0.199 137 E C 0.344 176.797 176.600 -0.246 0.000 1.021 137 E CA -0.261 56.045 56.400 -0.155 0.000 0.907 137 E CB 0.313 29.962 29.700 -0.085 0.000 0.974 137 E HN 0.042 nan 8.360 nan 0.000 0.489 138 N N 2.040 120.465 118.700 -0.460 0.000 2.442 138 N HA -0.052 4.689 4.740 0.002 0.000 0.265 138 N C 0.690 176.053 175.510 -0.246 0.000 1.138 138 N CA 0.180 52.953 53.050 -0.462 0.000 0.956 138 N CB 0.885 38.825 38.487 -0.911 0.000 1.067 138 N HN 0.009 nan 8.380 nan 0.000 0.474 139 E N 3.974 124.093 120.200 -0.135 0.000 2.085 139 E HA -0.202 4.149 4.350 0.002 0.000 0.194 139 E C 0.985 177.549 176.600 -0.059 0.000 0.994 139 E CA 1.594 57.947 56.400 -0.078 0.000 0.801 139 E CB -0.232 29.443 29.700 -0.042 0.000 0.743 139 E HN 0.713 nan 8.360 nan 0.000 0.453 140 N N 0.549 119.239 118.700 -0.018 0.000 2.171 140 N HA -0.113 4.628 4.740 0.002 0.000 0.184 140 N C 1.829 177.288 175.510 -0.086 0.000 1.021 140 N CA 0.493 53.548 53.050 0.009 0.000 0.854 140 N CB -0.124 38.454 38.487 0.151 0.000 0.994 140 N HN -0.014 nan 8.380 nan 0.000 0.426 141 L N 1.124 122.284 121.223 -0.105 0.000 2.056 141 L HA -0.089 4.252 4.340 0.002 0.000 0.207 141 L C 2.011 178.778 176.870 -0.172 0.000 1.078 141 L CA 1.657 56.366 54.840 -0.218 0.000 0.749 141 L CB -0.476 41.460 42.059 -0.204 0.000 0.901 141 L HN 0.147 nan 8.230 nan 0.000 0.433 142 Q N -0.417 119.294 119.800 -0.148 0.000 2.124 142 Q HA -0.231 4.110 4.340 0.002 0.000 0.202 142 Q C 2.408 178.356 176.000 -0.086 0.000 0.977 142 Q CA 1.669 57.407 55.803 -0.107 0.000 0.850 142 Q CB -0.353 28.325 28.738 -0.100 0.000 0.901 142 Q HN 0.552 nan 8.270 nan 0.000 0.429 143 R N 1.384 121.835 120.500 -0.082 0.000 2.066 143 R HA -0.142 4.199 4.340 0.002 0.000 0.232 143 R C 2.347 178.605 176.300 -0.072 0.000 1.131 143 R CA 1.797 57.858 56.100 -0.064 0.000 0.955 143 R CB -0.082 30.191 30.300 -0.046 0.000 0.851 143 R HN 0.203 nan 8.270 nan 0.000 0.432 144 K N -0.148 120.194 120.400 -0.097 0.000 2.097 144 K HA -0.059 4.262 4.320 0.002 0.000 0.206 144 K C 1.925 178.467 176.600 -0.097 0.000 1.049 144 K CA 1.562 57.788 56.287 -0.101 0.000 0.933 144 K CB -0.295 32.107 32.500 -0.163 0.000 0.717 144 K HN 0.183 nan 8.250 nan 0.000 0.442 145 A N 1.719 124.480 122.820 -0.099 0.000 1.902 145 A HA -0.121 4.200 4.320 0.002 0.000 0.217 145 A C 1.958 179.508 177.584 -0.058 0.000 1.181 145 A CA 1.654 53.650 52.037 -0.068 0.000 0.623 145 A CB -0.354 18.616 19.000 -0.049 0.000 0.818 145 A HN 0.393 nan 8.150 nan 0.000 0.443 146 K N -0.603 119.760 120.400 -0.063 0.000 2.155 146 K HA 0.110 4.431 4.320 0.002 0.000 0.203 146 K C 1.731 178.270 176.600 -0.102 0.000 1.052 146 K CA 0.943 57.190 56.287 -0.067 0.000 0.948 146 K CB -0.218 32.247 32.500 -0.059 0.000 0.728 146 K HN 0.507 nan 8.250 nan 0.000 0.448 147 I N 1.050 121.564 120.570 -0.094 0.000 2.202 147 I HA -0.275 3.896 4.170 0.002 0.000 0.242 147 I C 2.016 178.065 176.117 -0.113 0.000 1.091 147 I CA 0.908 62.146 61.300 -0.104 0.000 1.368 147 I CB -0.170 37.814 38.000 -0.026 0.000 1.058 147 I HN 0.111 nan 8.210 nan 0.000 0.410 148 I N 0.459 120.968 120.570 -0.102 0.000 2.142 148 I HA -0.290 3.881 4.170 0.002 0.000 0.240 148 I C 2.597 178.483 176.117 -0.385 0.000 1.078 148 I CA 1.867 63.039 61.300 -0.213 0.000 1.343 148 I CB -0.987 36.866 38.000 -0.246 0.000 1.046 148 I HN 0.268 nan 8.210 nan 0.000 0.405 149 M N 0.687 120.170 119.600 -0.196 0.000 2.267 149 M HA -0.188 4.293 4.480 0.002 0.000 0.263 149 M C 2.414 178.668 176.300 -0.077 0.000 1.063 149 M CA 1.922 57.189 55.300 -0.054 0.000 1.090 149 M CB -0.517 32.103 32.600 0.034 0.000 1.392 149 M HN 0.368 nan 8.290 nan 0.000 0.422 150 S N -0.062 115.521 115.700 -0.196 0.000 2.382 150 S HA -0.168 4.303 4.470 0.002 0.000 0.228 150 S C 1.677 176.117 174.600 -0.266 0.000 1.027 150 S CA 1.076 59.117 58.200 -0.265 0.000 0.991 150 S CB -0.776 62.173 63.200 -0.418 0.000 0.823 150 S HN 0.474 nan 8.310 nan 0.000 0.469 151 Y N 0.330 120.588 120.300 -0.069 0.000 2.286 151 Y HA 0.131 4.682 4.550 0.002 0.000 0.293 151 Y C 2.362 178.303 175.900 0.069 0.000 1.124 151 Y CA 0.484 58.571 58.100 -0.023 0.000 1.178 151 Y CB -0.942 37.492 38.460 -0.043 0.000 1.010 151 Y HN 0.198 nan 8.280 nan 0.000 0.536 152 Y N 0.094 120.485 120.300 0.151 0.000 2.333 152 Y HA -0.184 4.367 4.550 0.002 0.000 0.290 152 Y C 1.751 177.683 175.900 0.054 0.000 1.144 152 Y CA 0.697 58.847 58.100 0.084 0.000 1.228 152 Y CB -0.699 37.795 38.460 0.058 0.000 0.985 152 Y HN 0.247 nan 8.280 nan 0.000 0.542 153 N N -0.293 118.522 118.700 0.191 0.000 2.280 153 N HA 0.073 4.814 4.740 0.002 0.000 0.192 153 N C 1.071 176.628 175.510 0.078 0.000 1.109 153 N CA 0.484 53.599 53.050 0.108 0.000 0.855 153 N CB 0.398 38.925 38.487 0.067 0.000 0.974 153 N HN 0.237 nan 8.380 nan 0.000 0.482 154 G N 0.833 109.691 108.800 0.097 0.000 2.535 154 G HA2 0.072 4.033 3.960 0.002 0.000 0.282 154 G HA3 0.072 4.033 3.960 0.002 0.000 0.282 154 G C 0.428 175.381 174.900 0.089 0.000 1.350 154 G CA -0.242 44.908 45.100 0.084 0.000 1.039 154 G HN 0.184 nan 8.290 nan 0.000 0.509 155 D N -1.386 119.059 120.400 0.076 0.000 2.431 155 D HA 0.014 4.655 4.640 0.002 0.000 0.213 155 D C -0.412 175.928 176.300 0.068 0.000 1.130 155 D CA -0.163 53.876 54.000 0.065 0.000 0.834 155 D CB 0.545 41.374 40.800 0.049 0.000 0.985 155 D HN 0.185 nan 8.370 nan 0.000 0.504 156 D N 2.405 122.855 120.400 0.083 0.000 2.396 156 D HA 0.100 4.741 4.640 0.002 0.000 0.225 156 D C -1.289 175.055 176.300 0.073 0.000 1.121 156 D CA -1.906 52.142 54.000 0.080 0.000 0.853 156 D CB 2.286 43.134 40.800 0.080 0.000 1.043 156 D HN -0.084 nan 8.370 nan 0.000 0.500 157 P HA -0.133 nan 4.420 nan 0.000 0.216 157 P C 1.785 179.098 177.300 0.021 0.000 1.150 157 P CA 0.644 63.765 63.100 0.035 0.000 0.837 157 P CB 0.627 32.336 31.700 0.015 0.000 0.786 158 L N -0.574 120.629 121.223 -0.033 0.000 2.109 158 L HA -0.057 4.285 4.340 0.002 0.000 0.207 158 L C 2.680 179.571 176.870 0.035 0.000 1.086 158 L CA 1.391 56.201 54.840 -0.050 0.000 0.760 158 L CB -0.682 41.098 42.059 -0.466 0.000 0.910 158 L HN -0.069 nan 8.230 nan 0.000 0.437 159 K N 0.256 120.647 120.400 -0.015 0.000 2.148 159 K HA -0.149 4.172 4.320 0.002 0.000 0.204 159 K C 2.054 178.643 176.600 -0.018 0.000 1.050 159 K CA 1.053 57.248 56.287 -0.153 0.000 0.942 159 K CB 0.023 32.306 32.500 -0.361 0.000 0.724 159 K HN 0.257 nan 8.250 nan 0.000 0.446 160 K N 0.895 121.349 120.400 0.090 0.000 2.148 160 K HA -0.107 4.214 4.320 0.002 0.000 0.204 160 K C 1.850 178.560 176.600 0.184 0.000 1.050 160 K CA 1.147 57.561 56.287 0.212 0.000 0.942 160 K CB 0.062 32.705 32.500 0.238 0.000 0.724 160 K HN 0.070 nan 8.250 nan 0.000 0.446 161 K N 0.475 120.935 120.400 0.099 0.000 2.155 161 K HA -0.051 4.271 4.320 0.002 0.000 0.203 161 K C 2.002 178.592 176.600 -0.018 0.000 1.052 161 K CA 0.767 57.100 56.287 0.077 0.000 0.948 161 K CB 0.102 32.675 32.500 0.122 0.000 0.728 161 K HN -0.069 nan 8.250 nan 0.000 0.448 162 V N 1.386 121.230 119.914 -0.116 0.000 2.307 162 V HA -0.229 3.892 4.120 0.002 0.000 0.245 162 V C 2.358 178.389 176.094 -0.105 0.000 1.045 162 V CA 2.016 64.185 62.300 -0.218 0.000 1.024 162 V CB -0.648 31.095 31.823 -0.134 0.000 0.651 162 V HN 0.324 nan 8.190 nan 0.000 0.449 163 A N -0.466 122.314 122.820 -0.067 0.000 1.865 163 A HA -0.281 4.040 4.320 0.002 0.000 0.217 163 A C 2.577 180.178 177.584 0.029 0.000 1.191 163 A CA 2.519 54.510 52.037 -0.076 0.000 0.623 163 A CB -0.991 17.918 19.000 -0.152 0.000 0.826 163 A HN 0.477 nan 8.150 nan 0.000 0.444 164 S N -1.204 114.604 115.700 0.180 0.000 2.368 164 S HA -0.146 4.325 4.470 0.002 0.000 0.225 164 S C 2.036 176.749 174.600 0.188 0.000 1.030 164 S CA 2.230 60.593 58.200 0.271 0.000 0.999 164 S CB -0.586 62.781 63.200 0.278 0.000 0.844 164 S HN 0.646 nan 8.310 nan 0.000 0.459 165 T N 2.486 117.113 114.554 0.121 0.000 2.857 165 T HA 0.117 4.468 4.350 0.002 0.000 0.266 165 T C 1.710 176.477 174.700 0.111 0.000 1.048 165 T CA 1.047 63.220 62.100 0.122 0.000 1.139 165 T CB -0.252 68.643 68.868 0.045 0.000 0.874 165 T HN 0.311 nan 8.240 nan 0.000 0.455 166 L N 0.396 121.647 121.223 0.047 0.000 2.217 166 L HA 0.079 4.420 4.340 0.002 0.000 0.211 166 L C 2.370 179.326 176.870 0.144 0.000 1.107 166 L CA 0.733 55.611 54.840 0.064 0.000 0.783 166 L CB -0.449 41.588 42.059 -0.038 0.000 0.919 166 L HN 0.254 nan 8.230 nan 0.000 0.442 167 L N -0.463 120.810 121.223 0.083 0.000 2.044 167 L HA -0.158 4.183 4.340 0.002 0.000 0.205 167 L C 2.727 179.612 176.870 0.024 0.000 1.075 167 L CA 1.345 56.170 54.840 -0.024 0.000 0.747 167 L CB -0.141 41.880 42.059 -0.063 0.000 0.903 167 L HN 0.205 nan 8.230 nan 0.000 0.435 168 E N -0.333 120.021 120.200 0.257 0.000 2.047 168 E HA -0.146 4.205 4.350 0.002 0.000 0.191 168 E C 2.127 179.044 176.600 0.529 0.000 0.987 168 E CA 1.589 58.318 56.400 0.548 0.000 0.799 168 E CB -0.124 29.891 29.700 0.525 0.000 0.752 168 E HN 0.470 nan 8.360 nan 0.000 0.449 169 S N -0.439 115.474 115.700 0.356 0.000 2.524 169 S HA 0.069 4.540 4.470 0.002 0.000 0.216 169 S C 1.084 175.846 174.600 0.270 0.000 0.987 169 S CA 0.020 58.384 58.200 0.273 0.000 0.909 169 S CB 0.184 63.475 63.200 0.152 0.000 0.781 169 S HN 0.211 nan 8.310 nan 0.000 0.521 170 F N 0.956 120.967 119.950 0.101 0.000 2.347 170 F HA 0.405 4.933 4.527 0.002 0.000 0.266 170 F C 1.276 177.117 175.800 0.069 0.000 0.884 170 F CA 0.044 58.078 58.000 0.057 0.000 1.123 170 F CB -0.390 38.620 39.000 0.018 0.000 1.098 170 F HN -0.047 nan 8.300 nan 0.000 0.803 171 L N -0.281 120.874 121.223 -0.115 0.000 2.046 171 L HA -0.179 4.162 4.340 0.002 0.000 0.208 171 L C 2.210 178.947 176.870 -0.222 0.000 1.077 171 L CA 1.293 55.951 54.840 -0.303 0.000 0.747 171 L CB -0.753 41.158 42.059 -0.246 0.000 0.896 171 L HN 0.158 nan 8.230 nan 0.000 0.432 172 F N -0.582 119.287 119.950 -0.135 0.000 2.025 172 F HA -0.181 4.347 4.527 0.002 0.000 0.291 172 F C 2.447 177.848 175.800 -0.666 0.000 1.150 172 F CA 0.966 58.754 58.000 -0.354 0.000 1.166 172 F CB -1.317 37.544 39.000 -0.231 0.000 0.995 172 F HN -0.161 nan 8.300 nan 0.000 0.474 173 Y N 0.507 120.661 120.300 -0.242 0.000 2.316 173 Y HA -0.379 4.172 4.550 0.002 0.000 0.279 173 Y C 2.635 178.539 175.900 0.007 0.000 1.217 173 Y CA 1.717 59.782 58.100 -0.058 0.000 1.273 173 Y CB -0.439 38.120 38.460 0.165 0.000 0.970 173 Y HN 0.024 nan 8.280 nan 0.000 0.553 174 S N -1.114 114.619 115.700 0.056 0.000 2.357 174 S HA -0.109 4.362 4.470 0.002 0.000 0.221 174 S C 2.187 177.012 174.600 0.376 0.000 1.031 174 S CA 0.978 59.276 58.200 0.163 0.000 0.982 174 S CB -0.714 62.425 63.200 -0.101 0.000 0.853 174 S HN 0.644 nan 8.310 nan 0.000 0.458 175 G N 0.239 109.146 108.800 0.180 0.000 2.586 175 G HA2 -0.105 3.856 3.960 0.002 0.000 0.215 175 G HA3 -0.105 3.856 3.960 0.002 0.000 0.215 175 G C 0.700 175.880 174.900 0.467 0.000 1.128 175 G CA 0.242 45.534 45.100 0.319 0.000 0.774 175 G HN 0.422 nan 8.290 nan 0.000 0.543 176 F N -0.790 119.425 119.950 0.442 0.000 2.748 176 F HA 0.172 4.700 4.527 0.002 0.000 0.299 176 F C 1.973 177.960 175.800 0.312 0.000 1.154 176 F CA -1.238 56.957 58.000 0.326 0.000 1.446 176 F CB -0.746 38.342 39.000 0.147 0.000 1.112 176 F HN 0.264 nan 8.300 nan 0.000 0.584 177 Y N 0.779 121.328 120.300 0.415 0.000 2.097 177 Y HA -0.265 4.286 4.550 0.002 0.000 0.282 177 Y C 2.409 178.391 175.900 0.137 0.000 1.152 177 Y CA 1.765 59.877 58.100 0.020 0.000 1.136 177 Y CB -0.615 37.783 38.460 -0.104 0.000 0.975 177 Y HN 0.106 nan 8.280 nan 0.000 0.498 178 L N 1.063 122.664 121.223 0.630 0.000 1.990 178 L HA -0.159 4.183 4.340 0.002 0.000 0.213 178 L C -0.614 176.484 176.870 0.381 0.000 1.072 178 L CA 2.091 57.319 54.840 0.647 0.000 0.755 178 L CB -1.472 40.999 42.059 0.687 0.000 0.889 178 L HN 0.148 nan 8.230 nan 0.000 0.432 179 P HA -0.164 nan 4.420 nan 0.000 0.219 179 P C 1.734 179.083 177.300 0.081 0.000 1.150 179 P CA 1.502 64.761 63.100 0.265 0.000 0.814 179 P CB -0.128 31.809 31.700 0.394 0.000 0.787 180 M N -1.456 118.151 119.600 0.011 0.000 2.132 180 M HA -0.122 4.359 4.480 0.002 0.000 0.263 180 M C 2.408 178.588 176.300 -0.201 0.000 1.065 180 M CA 1.453 56.679 55.300 -0.123 0.000 1.122 180 M CB -1.811 30.681 32.600 -0.179 0.000 1.365 180 M HN -0.060 nan 8.290 nan 0.000 0.411 181 Y N 1.385 121.425 120.300 -0.434 0.000 2.145 181 Y HA -0.156 4.395 4.550 0.002 0.000 0.286 181 Y C 2.136 177.855 175.900 -0.302 0.000 1.145 181 Y CA 1.548 59.339 58.100 -0.516 0.000 1.148 181 Y CB -0.597 37.387 38.460 -0.793 0.000 0.981 181 Y HN 0.077 nan 8.280 nan 0.000 0.507 182 L N -0.772 120.307 121.223 -0.241 0.000 2.012 182 L HA -0.280 4.061 4.340 0.002 0.000 0.210 182 L C 2.853 179.589 176.870 -0.222 0.000 1.073 182 L CA 1.804 56.520 54.840 -0.207 0.000 0.748 182 L CB -0.985 41.110 42.059 0.061 0.000 0.891 182 L HN 0.278 nan 8.230 nan 0.000 0.431 183 S N -0.165 115.443 115.700 -0.154 0.000 2.359 183 S HA -0.227 4.244 4.470 0.002 0.000 0.224 183 S C 2.184 176.673 174.600 -0.185 0.000 1.035 183 S CA 1.844 59.963 58.200 -0.135 0.000 1.018 183 S CB -0.304 62.830 63.200 -0.110 0.000 0.876 183 S HN 0.613 nan 8.310 nan 0.000 0.448 184 S N 0.424 115.971 115.700 -0.255 0.000 2.507 184 S HA 0.089 4.560 4.470 0.002 0.000 0.235 184 S C 1.444 175.871 174.600 -0.288 0.000 0.988 184 S CA 0.219 58.268 58.200 -0.253 0.000 0.944 184 S CB -0.282 62.760 63.200 -0.264 0.000 0.762 184 S HN 0.449 nan 8.310 nan 0.000 0.526 185 R N 0.640 120.927 120.500 -0.355 0.000 2.432 185 R HA 0.523 4.864 4.340 0.002 0.000 0.260 185 R C 1.073 177.267 176.300 -0.177 0.000 0.935 185 R CA 0.394 56.310 56.100 -0.306 0.000 1.080 185 R CB -0.791 29.249 30.300 -0.435 0.000 1.155 185 R HN 0.582 nan 8.270 nan 0.000 0.531 186 A N 1.296 124.028 122.820 -0.146 0.000 2.996 186 A HA -0.190 4.131 4.320 0.002 0.000 0.257 186 A C -0.239 177.310 177.584 -0.057 0.000 1.394 186 A CA 1.059 53.042 52.037 -0.089 0.000 0.820 186 A CB -1.347 17.610 19.000 -0.072 0.000 1.054 186 A HN 0.118 nan 8.150 nan 0.000 0.619 187 K N -0.153 120.212 120.400 -0.058 0.000 2.221 187 K HA 0.657 4.978 4.320 0.002 0.000 0.258 187 K C 0.777 177.397 176.600 0.033 0.000 0.944 187 K CA -0.497 55.792 56.287 0.003 0.000 0.823 187 K CB 1.234 33.742 32.500 0.015 0.000 1.113 187 K HN 0.855 nan 8.250 nan 0.000 0.431 188 L N 1.881 123.150 121.223 0.076 0.000 3.660 188 L HA -0.283 4.058 4.340 0.002 0.000 0.440 188 L C 1.492 178.380 176.870 0.031 0.000 1.262 188 L CA 0.775 55.666 54.840 0.084 0.000 0.837 188 L CB -2.027 40.122 42.059 0.149 0.000 1.689 188 L HN 0.888 nan 8.230 nan 0.000 0.890 189 T N -4.949 109.604 114.554 -0.002 0.000 2.915 189 T HA -0.139 4.212 4.350 0.002 0.000 0.269 189 T C 1.295 175.964 174.700 -0.052 0.000 1.071 189 T CA 1.624 63.702 62.100 -0.036 0.000 1.132 189 T CB -0.091 68.750 68.868 -0.045 0.000 0.878 189 T HN 0.553 nan 8.240 nan 0.000 0.479 190 N N 0.721 119.396 118.700 -0.043 0.000 2.300 190 N HA 0.059 4.800 4.740 0.002 0.000 0.179 190 N C 1.944 177.405 175.510 -0.082 0.000 1.016 190 N CA 1.174 54.184 53.050 -0.067 0.000 0.876 190 N CB -0.462 37.993 38.487 -0.054 0.000 0.979 190 N HN 0.322 nan 8.380 nan 0.000 0.432 191 T N 0.202 114.733 114.554 -0.039 0.000 2.777 191 T HA -0.063 4.288 4.350 0.002 0.000 0.266 191 T C 1.998 176.654 174.700 -0.073 0.000 1.040 191 T CA 1.212 63.296 62.100 -0.025 0.000 1.141 191 T CB -0.379 68.556 68.868 0.112 0.000 0.868 191 T HN 0.329 nan 8.240 nan 0.000 0.444 192 A N 1.824 124.611 122.820 -0.055 0.000 1.978 192 A HA -0.177 4.144 4.320 0.002 0.000 0.220 192 A C 2.064 179.526 177.584 -0.203 0.000 1.170 192 A CA 1.746 53.721 52.037 -0.103 0.000 0.636 192 A CB -0.541 18.408 19.000 -0.084 0.000 0.810 192 A HN 0.379 nan 8.150 nan 0.000 0.448 193 D N -0.127 120.149 120.400 -0.208 0.000 2.144 193 D HA -0.077 4.565 4.640 0.002 0.000 0.200 193 D C 1.868 177.920 176.300 -0.412 0.000 0.978 193 D CA 0.976 54.810 54.000 -0.276 0.000 0.833 193 D CB -0.270 40.394 40.800 -0.226 0.000 0.961 193 D HN 0.533 nan 8.370 nan 0.000 0.470 194 I N 1.055 121.388 120.570 -0.394 0.000 2.226 194 I HA -0.229 3.942 4.170 0.002 0.000 0.245 194 I C 2.234 177.973 176.117 -0.630 0.000 1.100 194 I CA 0.555 61.531 61.300 -0.541 0.000 1.374 194 I CB -0.034 37.741 38.000 -0.375 0.000 1.057 194 I HN -0.023 nan 8.210 nan 0.000 0.413 195 I N 0.659 120.933 120.570 -0.494 0.000 2.286 195 I HA -0.258 3.914 4.170 0.002 0.000 0.248 195 I C 2.607 178.322 176.117 -0.670 0.000 1.115 195 I CA 1.604 62.559 61.300 -0.573 0.000 1.392 195 I CB -1.216 36.548 38.000 -0.394 0.000 1.065 195 I HN 0.271 nan 8.210 nan 0.000 0.418 196 R N 0.348 120.532 120.500 -0.527 0.000 2.092 196 R HA -0.097 4.244 4.340 0.002 0.000 0.231 196 R C 2.394 178.370 176.300 -0.540 0.000 1.119 196 R CA 1.005 56.823 56.100 -0.470 0.000 0.970 196 R CB -0.276 29.818 30.300 -0.343 0.000 0.864 196 R HN 0.312 nan 8.270 nan 0.000 0.440 197 L N 0.385 121.175 121.223 -0.721 0.000 2.046 197 L HA -0.186 4.155 4.340 0.002 0.000 0.208 197 L C 2.343 178.777 176.870 -0.726 0.000 1.077 197 L CA 1.229 55.493 54.840 -0.959 0.000 0.747 197 L CB -0.344 40.589 42.059 -1.877 0.000 0.896 197 L HN 0.200 nan 8.230 nan 0.000 0.432 198 I N -0.133 119.996 120.570 -0.736 0.000 2.179 198 I HA -0.325 3.846 4.170 0.002 0.000 0.242 198 I C 2.413 178.188 176.117 -0.570 0.000 1.088 198 I CA 1.600 62.465 61.300 -0.725 0.000 1.357 198 I CB -0.233 37.285 38.000 -0.804 0.000 1.051 198 I HN 0.177 nan 8.210 nan 0.000 0.409 199 I N 0.338 120.528 120.570 -0.634 0.000 2.335 199 I HA -0.300 3.871 4.170 0.002 0.000 0.251 199 I C 2.717 178.719 176.117 -0.191 0.000 1.129 199 I CA 1.185 62.213 61.300 -0.454 0.000 1.402 199 I CB -0.432 37.225 38.000 -0.572 0.000 1.069 199 I HN 0.195 nan 8.210 nan 0.000 0.424 200 R N 0.767 121.136 120.500 -0.219 0.000 2.152 200 R HA -0.176 4.165 4.340 0.002 0.000 0.232 200 R C 1.539 177.804 176.300 -0.059 0.000 1.117 200 R CA 1.547 57.579 56.100 -0.113 0.000 0.981 200 R CB -0.028 30.180 30.300 -0.153 0.000 0.870 200 R HN 0.355 nan 8.270 nan 0.000 0.451 201 D N 0.101 120.451 120.400 -0.083 0.000 2.202 201 D HA -0.096 4.546 4.640 0.002 0.000 0.214 201 D C 1.747 177.796 176.300 -0.418 0.000 0.967 201 D CA 0.782 54.690 54.000 -0.153 0.000 0.871 201 D CB -0.135 40.708 40.800 0.073 0.000 1.020 201 D HN 0.171 nan 8.370 nan 0.000 0.474 202 E N 1.148 121.233 120.200 -0.192 0.000 2.160 202 E HA -0.145 4.207 4.350 0.002 0.000 0.195 202 E C 2.134 178.875 176.600 0.234 0.000 0.991 202 E CA 1.020 57.445 56.400 0.041 0.000 0.810 202 E CB -0.454 29.376 29.700 0.217 0.000 0.742 202 E HN 0.309 nan 8.360 nan 0.000 0.466 203 S N 0.508 116.344 115.700 0.228 0.000 2.383 203 S HA -0.077 4.395 4.470 0.002 0.000 0.227 203 S C 2.258 177.025 174.600 0.278 0.000 1.026 203 S CA 1.026 59.401 58.200 0.293 0.000 0.981 203 S CB -0.491 62.863 63.200 0.257 0.000 0.818 203 S HN 0.074 nan 8.310 nan 0.000 0.472 204 V N 2.252 122.295 119.914 0.216 0.000 2.379 204 V HA -0.137 3.984 4.120 0.002 0.000 0.245 204 V C 2.498 178.890 176.094 0.497 0.000 1.044 204 V CA 1.982 64.472 62.300 0.317 0.000 1.036 204 V CB -1.090 30.868 31.823 0.226 0.000 0.664 204 V HN 0.648 nan 8.190 nan 0.000 0.453 205 H N 0.104 119.385 119.070 0.351 0.000 2.290 205 H HA -0.130 4.427 4.556 0.002 0.000 0.298 205 H C 2.415 177.977 175.328 0.389 0.000 1.087 205 H CA 1.039 57.316 56.048 0.381 0.000 1.291 205 H CB -0.377 29.600 29.762 0.358 0.000 1.369 205 H HN 0.503 nan 8.280 nan 0.000 0.492 206 G N 0.302 109.401 108.800 0.498 0.000 2.446 206 G HA2 -0.354 3.607 3.960 0.002 0.000 0.217 206 G HA3 -0.354 3.607 3.960 0.002 0.000 0.217 206 G C 1.566 176.679 174.900 0.355 0.000 1.168 206 G CA 1.071 46.403 45.100 0.385 0.000 0.771 206 G HN 0.457 nan 8.290 nan 0.000 0.551 207 Y N 0.177 120.641 120.300 0.274 0.000 2.114 207 Y HA -0.195 4.357 4.550 0.002 0.000 0.284 207 Y C 2.489 178.580 175.900 0.318 0.000 1.143 207 Y CA 1.722 59.971 58.100 0.247 0.000 1.135 207 Y CB -0.689 37.895 38.460 0.207 0.000 0.980 207 Y HN 0.230 nan 8.280 nan 0.000 0.499 208 Y N 0.488 120.819 120.300 0.051 0.000 2.145 208 Y HA -0.241 4.310 4.550 0.002 0.000 0.286 208 Y C 2.267 178.247 175.900 0.132 0.000 1.145 208 Y CA 2.102 60.195 58.100 -0.012 0.000 1.148 208 Y CB -0.681 37.894 38.460 0.192 0.000 0.981 208 Y HN 0.207 nan 8.280 nan 0.000 0.507 209 I N -0.392 120.301 120.570 0.205 0.000 2.286 209 I HA -0.244 3.927 4.170 0.002 0.000 0.248 209 I C 2.625 178.784 176.117 0.070 0.000 1.115 209 I CA 1.381 62.760 61.300 0.133 0.000 1.392 209 I CB -0.956 37.185 38.000 0.235 0.000 1.065 209 I HN 0.356 nan 8.210 nan 0.000 0.418 210 G N 0.062 108.914 108.800 0.086 0.000 2.422 210 G HA2 -0.332 3.629 3.960 0.002 0.000 0.218 210 G HA3 -0.332 3.629 3.960 0.002 0.000 0.218 210 G C 1.629 176.551 174.900 0.036 0.000 1.146 210 G CA 0.717 45.862 45.100 0.076 0.000 0.769 210 G HN 0.417 nan 8.290 nan 0.000 0.547 211 Y N 1.627 121.801 120.300 -0.210 0.000 2.165 211 Y HA -0.088 4.464 4.550 0.002 0.000 0.286 211 Y C 2.649 178.419 175.900 -0.216 0.000 1.155 211 Y CA 2.049 59.983 58.100 -0.275 0.000 1.164 211 Y CB 0.037 38.197 38.460 -0.498 0.000 0.978 211 Y HN -0.011 nan 8.280 nan 0.000 0.513 212 K N -0.426 119.807 120.400 -0.279 0.000 2.097 212 K HA -0.216 4.106 4.320 0.002 0.000 0.205 212 K C 2.008 178.481 176.600 -0.213 0.000 1.050 212 K CA 1.606 57.706 56.287 -0.311 0.000 0.938 212 K CB -1.069 31.314 32.500 -0.196 0.000 0.718 212 K HN 0.525 nan 8.250 nan 0.000 0.442 213 Y N 2.513 122.685 120.300 -0.213 0.000 2.145 213 Y HA -0.226 4.326 4.550 0.002 0.000 0.286 213 Y C 2.201 177.956 175.900 -0.243 0.000 1.145 213 Y CA 1.678 59.664 58.100 -0.191 0.000 1.148 213 Y CB -0.239 38.144 38.460 -0.128 0.000 0.981 213 Y HN 0.121 nan 8.280 nan 0.000 0.507 214 Q N -0.216 119.393 119.800 -0.317 0.000 2.124 214 Q HA -0.238 4.104 4.340 0.002 0.000 0.202 214 Q C 2.245 177.976 176.000 -0.449 0.000 0.977 214 Q CA 1.808 57.355 55.803 -0.426 0.000 0.850 214 Q CB -0.173 28.400 28.738 -0.274 0.000 0.901 214 Q HN 0.660 nan 8.270 nan 0.000 0.429 215 Q N -0.593 118.921 119.800 -0.477 0.000 2.119 215 Q HA -0.100 4.241 4.340 0.002 0.000 0.201 215 Q C 2.164 177.968 176.000 -0.327 0.000 0.972 215 Q CA 1.268 56.828 55.803 -0.406 0.000 0.847 215 Q CB -0.170 28.296 28.738 -0.454 0.000 0.903 215 Q HN 0.467 nan 8.270 nan 0.000 0.433 216 G N 0.584 109.172 108.800 -0.353 0.000 2.414 216 G HA2 -0.221 3.740 3.960 0.002 0.000 0.215 216 G HA3 -0.221 3.740 3.960 0.002 0.000 0.215 216 G C 1.477 176.158 174.900 -0.365 0.000 1.188 216 G CA 0.709 45.620 45.100 -0.314 0.000 0.783 216 G HN 0.278 nan 8.290 nan 0.000 0.537 217 V N 0.527 120.113 119.914 -0.546 0.000 2.515 217 V HA -0.043 4.079 4.120 0.002 0.000 0.250 217 V C 2.627 178.555 176.094 -0.277 0.000 1.058 217 V CA 1.930 63.936 62.300 -0.491 0.000 1.064 217 V CB -0.290 31.092 31.823 -0.734 0.000 0.675 217 V HN 0.137 nan 8.190 nan 0.000 0.461 218 K N 0.471 120.709 120.400 -0.271 0.000 2.360 218 K HA -0.094 4.227 4.320 0.002 0.000 0.201 218 K C 1.469 177.994 176.600 -0.126 0.000 1.046 218 K CA 0.989 57.173 56.287 -0.171 0.000 0.945 218 K CB -0.310 32.088 32.500 -0.170 0.000 0.750 218 K HN 0.501 nan 8.250 nan 0.000 0.464 219 K N 0.657 120.972 120.400 -0.142 0.000 2.684 219 K HA 0.230 4.551 4.320 0.002 0.000 0.215 219 K C 0.035 176.590 176.600 -0.075 0.000 1.073 219 K CA -0.027 56.199 56.287 -0.101 0.000 1.197 219 K CB 0.212 32.647 32.500 -0.109 0.000 0.955 219 K HN -0.046 nan 8.250 nan 0.000 0.473 220 L N -0.023 121.163 121.223 -0.063 0.000 2.309 220 L HA 0.345 4.686 4.340 0.002 0.000 0.261 220 L C 0.482 177.350 176.870 -0.003 0.000 1.021 220 L CA -1.155 53.673 54.840 -0.020 0.000 0.823 220 L CB 1.865 43.930 42.059 0.010 0.000 1.366 220 L HN 0.074 nan 8.230 nan 0.000 0.423 221 S N -1.042 114.665 115.700 0.012 0.000 2.580 221 S HA 0.004 4.475 4.470 0.002 0.000 0.266 221 S C 0.879 175.491 174.600 0.019 0.000 1.354 221 S CA -0.116 58.090 58.200 0.010 0.000 1.008 221 S CB 1.051 64.257 63.200 0.010 0.000 0.898 221 S HN 0.813 nan 8.310 nan 0.000 0.555 222 E N 1.425 121.632 120.200 0.013 0.000 2.070 222 E HA -0.238 4.114 4.350 0.002 0.000 0.197 222 E C 2.240 178.855 176.600 0.025 0.000 1.004 222 E CA 1.430 57.840 56.400 0.018 0.000 0.805 222 E CB -0.659 29.046 29.700 0.009 0.000 0.744 222 E HN 0.848 nan 8.360 nan 0.000 0.451 223 A N 1.172 124.001 122.820 0.016 0.000 1.892 223 A HA -0.277 4.044 4.320 0.002 0.000 0.218 223 A C 1.958 179.553 177.584 0.019 0.000 1.188 223 A CA 2.005 54.048 52.037 0.010 0.000 0.631 223 A CB -0.670 18.331 19.000 0.001 0.000 0.822 223 A HN 0.381 nan 8.150 nan 0.000 0.447 224 E N -0.544 119.679 120.200 0.038 0.000 2.110 224 E HA -0.209 4.142 4.350 0.002 0.000 0.193 224 E C 2.309 179.008 176.600 0.165 0.000 0.988 224 E CA 1.236 57.682 56.400 0.076 0.000 0.804 224 E CB -0.200 29.571 29.700 0.119 0.000 0.745 224 E HN 0.730 nan 8.360 nan 0.000 0.458 225 Q N 0.536 120.420 119.800 0.140 0.000 2.119 225 Q HA -0.169 4.172 4.340 0.002 0.000 0.201 225 Q C 1.923 178.027 176.000 0.174 0.000 0.972 225 Q CA 1.032 56.940 55.803 0.174 0.000 0.847 225 Q CB -0.039 28.758 28.738 0.098 0.000 0.903 225 Q HN 0.371 nan 8.270 nan 0.000 0.433 226 E N 1.040 121.295 120.200 0.092 0.000 2.072 226 E HA -0.181 4.170 4.350 0.002 0.000 0.191 226 E C 1.813 178.432 176.600 0.033 0.000 0.985 226 E CA 0.884 57.313 56.400 0.049 0.000 0.801 226 E CB 0.058 29.764 29.700 0.010 0.000 0.750 226 E HN 0.367 nan 8.360 nan 0.000 0.452 227 E N -0.162 120.041 120.200 0.005 0.000 2.106 227 E HA -0.175 4.176 4.350 0.002 0.000 0.192 227 E C 1.619 178.178 176.600 -0.069 0.000 0.984 227 E CA 0.873 57.229 56.400 -0.072 0.000 0.806 227 E CB -0.026 29.572 29.700 -0.171 0.000 0.750 227 E HN 0.299 nan 8.360 nan 0.000 0.458 228 Y N 0.862 121.234 120.300 0.121 0.000 2.373 228 Y HA -0.103 4.448 4.550 0.002 0.000 0.293 228 Y C 2.265 178.331 175.900 0.277 0.000 1.129 228 Y CA 1.028 59.263 58.100 0.225 0.000 1.226 228 Y CB 0.036 38.656 38.460 0.266 0.000 1.000 228 Y HN -0.110 nan 8.280 nan 0.000 0.549 229 K N 0.184 120.756 120.400 0.286 0.000 2.025 229 K HA -0.143 4.178 4.320 0.002 0.000 0.207 229 K C 2.288 178.866 176.600 -0.037 0.000 1.049 229 K CA 1.142 57.424 56.287 -0.009 0.000 0.933 229 K CB -0.251 32.177 32.500 -0.120 0.000 0.714 229 K HN 0.208 nan 8.250 nan 0.000 0.438 230 A N 0.472 123.274 122.820 -0.031 0.000 1.933 230 A HA -0.202 4.119 4.320 0.002 0.000 0.218 230 A C 2.066 179.623 177.584 -0.044 0.000 1.175 230 A CA 1.513 53.511 52.037 -0.064 0.000 0.628 230 A CB -0.904 18.064 19.000 -0.053 0.000 0.814 230 A HN 0.645 nan 8.150 nan 0.000 0.444 231 Y N 1.112 121.358 120.300 -0.090 0.000 2.181 231 Y HA -0.174 4.377 4.550 0.002 0.000 0.288 231 Y C 2.471 178.284 175.900 -0.145 0.000 1.146 231 Y CA 2.291 60.327 58.100 -0.106 0.000 1.164 231 Y CB -0.709 37.692 38.460 -0.098 0.000 0.982 231 Y HN 0.268 nan 8.280 nan 0.000 0.515 232 T N 0.800 115.242 114.554 -0.188 0.000 2.674 232 T HA -0.174 4.177 4.350 0.002 0.000 0.265 232 T C 1.518 175.880 174.700 -0.563 0.000 1.039 232 T CA 1.924 63.794 62.100 -0.382 0.000 1.150 232 T CB -0.675 68.104 68.868 -0.147 0.000 0.864 232 T HN 0.307 nan 8.240 nan 0.000 0.427 233 F N 1.756 121.348 119.950 -0.598 0.000 2.171 233 F HA -0.069 4.459 4.527 0.002 0.000 0.300 233 F C 2.358 177.420 175.800 -1.230 0.000 1.090 233 F CA 0.830 58.321 58.000 -0.848 0.000 1.293 233 F CB -0.552 37.992 39.000 -0.760 0.000 1.013 233 F HN 0.096 nan 8.300 nan 0.000 0.486 234 D N -0.063 119.919 120.400 -0.697 0.000 2.097 234 D HA -0.160 4.481 4.640 0.002 0.000 0.195 234 D C 2.313 178.358 176.300 -0.425 0.000 0.989 234 D CA 0.963 54.647 54.000 -0.526 0.000 0.827 234 D CB -0.583 40.059 40.800 -0.263 0.000 0.966 234 D HN 0.143 nan 8.370 nan 0.000 0.456 235 L N 0.361 121.256 121.223 -0.547 0.000 2.046 235 L HA -0.117 4.224 4.340 0.002 0.000 0.208 235 L C 2.154 178.838 176.870 -0.309 0.000 1.077 235 L CA 1.505 56.084 54.840 -0.435 0.000 0.747 235 L CB -0.683 40.965 42.059 -0.685 0.000 0.896 235 L HN -0.017 nan 8.230 nan 0.000 0.432 236 M N -1.629 117.710 119.600 -0.436 0.000 2.117 236 M HA -0.209 4.272 4.480 0.002 0.000 0.262 236 M C 2.004 178.250 176.300 -0.090 0.000 1.065 236 M CA 1.757 56.837 55.300 -0.367 0.000 1.114 236 M CB -0.629 31.629 32.600 -0.570 0.000 1.361 236 M HN 0.303 nan 8.290 nan 0.000 0.408 237 Y N 0.645 120.871 120.300 -0.123 0.000 2.181 237 Y HA -0.200 4.352 4.550 0.002 0.000 0.288 237 Y C 2.339 178.282 175.900 0.073 0.000 1.146 237 Y CA 1.295 59.392 58.100 -0.006 0.000 1.164 237 Y CB -1.624 36.829 38.460 -0.011 0.000 0.982 237 Y HN 0.297 nan 8.280 nan 0.000 0.515 238 D N -0.248 120.249 120.400 0.163 0.000 2.117 238 D HA -0.115 4.526 4.640 0.002 0.000 0.198 238 D C 2.400 178.778 176.300 0.129 0.000 0.982 238 D CA 0.917 54.991 54.000 0.123 0.000 0.828 238 D CB -0.448 40.389 40.800 0.062 0.000 0.967 238 D HN 0.266 nan 8.370 nan 0.000 0.464 239 L N -0.321 120.974 121.223 0.120 0.000 2.093 239 L HA -0.183 4.158 4.340 0.002 0.000 0.208 239 L C 2.423 179.488 176.870 0.325 0.000 1.085 239 L CA 0.887 55.837 54.840 0.183 0.000 0.755 239 L CB -0.416 41.754 42.059 0.185 0.000 0.904 239 L HN 0.066 nan 8.230 nan 0.000 0.435 240 Y N 0.988 121.420 120.300 0.220 0.000 2.145 240 Y HA -0.304 4.247 4.550 0.002 0.000 0.286 240 Y C 2.685 178.725 175.900 0.233 0.000 1.145 240 Y CA 2.053 60.342 58.100 0.314 0.000 1.148 240 Y CB -0.172 38.441 38.460 0.255 0.000 0.981 240 Y HN 0.218 nan 8.280 nan 0.000 0.507 241 E N -0.094 120.231 120.200 0.208 0.000 2.085 241 E HA -0.328 4.023 4.350 0.002 0.000 0.194 241 E C 1.978 178.587 176.600 0.015 0.000 0.994 241 E CA 1.672 58.117 56.400 0.074 0.000 0.801 241 E CB -0.422 29.360 29.700 0.136 0.000 0.743 241 E HN 0.572 nan 8.360 nan 0.000 0.453 242 N N 0.358 119.091 118.700 0.055 0.000 2.142 242 N HA -0.202 4.539 4.740 0.002 0.000 0.186 242 N C 1.776 177.309 175.510 0.039 0.000 1.023 242 N CA 1.573 54.647 53.050 0.040 0.000 0.852 242 N CB -0.100 38.407 38.487 0.033 0.000 0.998 242 N HN 0.105 nan 8.380 nan 0.000 0.424 243 E N 0.017 120.239 120.200 0.035 0.000 2.153 243 E HA -0.061 4.290 4.350 0.002 0.000 0.194 243 E C 1.740 178.356 176.600 0.026 0.000 0.988 243 E CA 0.687 57.108 56.400 0.035 0.000 0.811 243 E CB -0.228 29.490 29.700 0.030 0.000 0.746 243 E HN 0.363 nan 8.360 nan 0.000 0.466 244 I N 0.943 121.438 120.570 -0.124 0.000 2.163 244 I HA -0.247 3.924 4.170 0.002 0.000 0.243 244 I C 2.406 178.515 176.117 -0.014 0.000 1.085 244 I CA 1.740 62.948 61.300 -0.153 0.000 1.347 244 I CB -1.072 36.766 38.000 -0.269 0.000 1.044 244 I HN 0.365 nan 8.210 nan 0.000 0.408 245 E N 0.124 120.335 120.200 0.020 0.000 2.106 245 E HA -0.284 4.067 4.350 0.002 0.000 0.192 245 E C 2.420 179.088 176.600 0.114 0.000 0.984 245 E CA 0.980 57.411 56.400 0.052 0.000 0.806 245 E CB -0.337 29.391 29.700 0.046 0.000 0.750 245 E HN 0.437 nan 8.360 nan 0.000 0.458 246 Y N 1.422 121.728 120.300 0.010 0.000 2.165 246 Y HA -0.213 4.338 4.550 0.002 0.000 0.286 246 Y C 2.287 178.235 175.900 0.081 0.000 1.155 246 Y CA 2.251 60.379 58.100 0.046 0.000 1.164 246 Y CB -0.563 37.921 38.460 0.041 0.000 0.978 246 Y HN 0.021 nan 8.280 nan 0.000 0.513 247 T N 0.213 114.880 114.554 0.189 0.000 2.708 247 T HA -0.183 4.168 4.350 0.002 0.000 0.266 247 T C 1.624 176.399 174.700 0.125 0.000 1.037 247 T CA 1.766 63.980 62.100 0.189 0.000 1.146 247 T CB -0.247 68.716 68.868 0.159 0.000 0.865 247 T HN 0.427 nan 8.240 nan 0.000 0.435 248 E N 0.833 121.065 120.200 0.053 0.000 2.070 248 E HA -0.178 4.173 4.350 0.002 0.000 0.197 248 E C 2.059 178.644 176.600 -0.024 0.000 1.004 248 E CA 1.435 57.847 56.400 0.019 0.000 0.805 248 E CB -0.113 29.591 29.700 0.006 0.000 0.744 248 E HN 0.393 nan 8.360 nan 0.000 0.451 249 D N 0.069 120.439 120.400 -0.050 0.000 2.178 249 D HA -0.105 4.536 4.640 0.002 0.000 0.202 249 D C 1.847 178.030 176.300 -0.195 0.000 0.974 249 D CA 0.833 54.780 54.000 -0.087 0.000 0.841 249 D CB -0.017 40.762 40.800 -0.035 0.000 0.953 249 D HN 0.228 nan 8.370 nan 0.000 0.478 250 I N -0.847 119.532 120.570 -0.318 0.000 2.584 250 I HA -0.177 3.994 4.170 0.002 0.000 0.255 250 I C 1.133 176.855 176.117 -0.657 0.000 1.145 250 I CA 0.711 61.661 61.300 -0.583 0.000 1.462 250 I CB 0.171 37.644 38.000 -0.879 0.000 1.102 250 I HN -0.035 nan 8.210 nan 0.000 0.433 251 Y N -0.581 119.573 120.300 -0.242 0.000 2.444 251 Y HA 0.077 4.628 4.550 0.002 0.000 0.249 251 Y C 1.741 177.495 175.900 -0.244 0.000 1.134 251 Y CA -0.366 57.571 58.100 -0.272 0.000 1.261 251 Y CB -0.157 38.199 38.460 -0.174 0.000 1.143 251 Y HN 0.028 nan 8.280 nan 0.000 0.523 252 D N 0.808 121.173 120.400 -0.058 0.000 2.104 252 D HA -0.183 4.458 4.640 0.002 0.000 0.194 252 D C 1.390 177.625 176.300 -0.107 0.000 0.994 252 D CA 1.728 55.690 54.000 -0.063 0.000 0.830 252 D CB -0.155 40.611 40.800 -0.056 0.000 0.959 252 D HN 0.261 nan 8.370 nan 0.000 0.452 253 D N -0.251 120.055 120.400 -0.157 0.000 2.221 253 D HA -0.092 4.549 4.640 0.002 0.000 0.204 253 D C 2.044 178.217 176.300 -0.212 0.000 0.982 253 D CA 0.409 54.307 54.000 -0.171 0.000 0.857 253 D CB -0.128 40.554 40.800 -0.196 0.000 0.934 253 D HN 0.268 nan 8.370 nan 0.000 0.475 254 L N -1.119 119.906 121.223 -0.330 0.000 2.446 254 L HA 0.155 4.496 4.340 0.002 0.000 0.219 254 L C 1.614 178.332 176.870 -0.253 0.000 1.116 254 L CA 0.534 55.074 54.840 -0.499 0.000 0.844 254 L CB -0.062 41.256 42.059 -1.235 0.000 0.970 254 L HN 0.145 nan 8.230 nan 0.000 0.457 255 G N -1.145 107.588 108.800 -0.112 0.000 2.148 255 G HA2 -0.248 3.714 3.960 0.002 0.000 0.254 255 G HA3 -0.248 3.714 3.960 0.002 0.000 0.254 255 G C 0.242 175.261 174.900 0.198 0.000 0.981 255 G CA 0.208 45.337 45.100 0.049 0.000 0.670 255 G HN 0.346 nan 8.290 nan 0.000 0.528 256 W N 0.540 121.790 121.300 -0.084 0.000 3.197 256 W HA 0.258 4.919 4.660 0.002 0.000 0.274 256 W C 1.985 178.299 176.519 -0.342 0.000 1.297 256 W CA 0.517 57.723 57.345 -0.232 0.000 1.662 256 W CB -1.343 27.943 29.460 -0.290 0.000 1.106 256 W HN 0.214 nan 8.180 nan 0.000 0.663 257 T N 1.114 115.661 114.554 -0.011 0.000 2.620 257 T HA -0.270 4.082 4.350 0.002 0.000 0.267 257 T C 1.598 176.220 174.700 -0.130 0.000 1.044 257 T CA 2.274 64.322 62.100 -0.087 0.000 1.161 257 T CB -0.136 68.725 68.868 -0.011 0.000 0.862 257 T HN 0.036 nan 8.240 nan 0.000 0.438 258 E N 1.230 121.383 120.200 -0.078 0.000 2.085 258 E HA -0.135 4.216 4.350 0.002 0.000 0.194 258 E C 2.157 178.694 176.600 -0.104 0.000 0.994 258 E CA 1.113 57.473 56.400 -0.067 0.000 0.801 258 E CB -0.490 29.190 29.700 -0.033 0.000 0.743 258 E HN 0.574 nan 8.360 nan 0.000 0.453 259 D N 0.209 120.513 120.400 -0.160 0.000 2.144 259 D HA -0.083 4.558 4.640 0.002 0.000 0.200 259 D C 2.089 178.202 176.300 -0.312 0.000 0.978 259 D CA 0.606 54.498 54.000 -0.180 0.000 0.833 259 D CB 0.030 40.727 40.800 -0.171 0.000 0.961 259 D HN 0.037 nan 8.370 nan 0.000 0.470 260 V N 1.315 120.872 119.914 -0.596 0.000 2.515 260 V HA -0.200 3.921 4.120 0.002 0.000 0.250 260 V C 2.328 178.323 176.094 -0.166 0.000 1.058 260 V CA 1.356 63.261 62.300 -0.658 0.000 1.064 260 V CB -0.350 30.917 31.823 -0.928 0.000 0.675 260 V HN 0.135 nan 8.190 nan 0.000 0.461 261 K N -0.042 120.285 120.400 -0.122 0.000 2.057 261 K HA -0.125 4.196 4.320 0.002 0.000 0.206 261 K C 2.407 179.031 176.600 0.040 0.000 1.050 261 K CA 1.249 57.525 56.287 -0.019 0.000 0.935 261 K CB -0.218 32.267 32.500 -0.025 0.000 0.715 261 K HN 0.382 nan 8.250 nan 0.000 0.439 262 R N -0.177 120.342 120.500 0.032 0.000 2.096 262 R HA -0.135 4.206 4.340 0.002 0.000 0.235 262 R C 2.175 178.592 176.300 0.194 0.000 1.127 262 R CA 1.352 57.498 56.100 0.075 0.000 0.968 262 R CB -0.331 30.008 30.300 0.064 0.000 0.861 262 R HN 0.141 nan 8.270 nan 0.000 0.440 263 F N 1.508 121.484 119.950 0.043 0.000 2.171 263 F HA -0.114 4.414 4.527 0.002 0.000 0.300 263 F C 1.845 177.783 175.800 0.229 0.000 1.090 263 F CA 1.221 59.308 58.000 0.146 0.000 1.293 263 F CB -0.254 38.859 39.000 0.188 0.000 1.013 263 F HN -0.089 nan 8.300 nan 0.000 0.486 264 L N -0.328 121.025 121.223 0.216 0.000 2.012 264 L HA -0.257 4.085 4.340 0.002 0.000 0.210 264 L C 2.668 179.727 176.870 0.316 0.000 1.073 264 L CA 1.633 56.620 54.840 0.245 0.000 0.748 264 L CB -0.745 41.486 42.059 0.286 0.000 0.891 264 L HN 0.049 nan 8.230 nan 0.000 0.431 265 R N -0.984 119.560 120.500 0.074 0.000 2.073 265 R HA -0.219 4.122 4.340 0.002 0.000 0.234 265 R C 2.346 178.701 176.300 0.091 0.000 1.134 265 R CA 1.849 57.798 56.100 -0.251 0.000 0.952 265 R CB -0.654 29.263 30.300 -0.638 0.000 0.850 265 R HN 0.287 nan 8.270 nan 0.000 0.433 266 Y N 2.045 122.354 120.300 0.016 0.000 2.165 266 Y HA -0.230 4.321 4.550 0.002 0.000 0.286 266 Y C 1.841 177.738 175.900 -0.006 0.000 1.155 266 Y CA 1.637 59.760 58.100 0.038 0.000 1.164 266 Y CB -0.158 38.350 38.460 0.080 0.000 0.978 266 Y HN 0.045 nan 8.280 nan 0.000 0.513 267 N N 0.148 118.904 118.700 0.092 0.000 2.354 267 N HA -0.054 4.687 4.740 0.002 0.000 0.179 267 N C 1.913 177.501 175.510 0.130 0.000 1.021 267 N CA 0.934 53.971 53.050 -0.021 0.000 0.887 267 N CB -0.289 38.157 38.487 -0.067 0.000 0.974 267 N HN 0.506 nan 8.380 nan 0.000 0.437 268 A N 1.774 124.742 122.820 0.246 0.000 1.933 268 A HA -0.144 4.177 4.320 0.002 0.000 0.218 268 A C 2.031 179.582 177.584 -0.055 0.000 1.175 268 A CA 1.249 53.276 52.037 -0.017 0.000 0.628 268 A CB -0.364 18.602 19.000 -0.057 0.000 0.814 268 A HN 0.197 nan 8.150 nan 0.000 0.444 269 N N 0.082 118.792 118.700 0.017 0.000 2.084 269 N HA -0.131 4.610 4.740 0.002 0.000 0.190 269 N C 1.604 177.065 175.510 -0.082 0.000 1.030 269 N CA 1.610 54.644 53.050 -0.026 0.000 0.849 269 N CB -0.350 38.136 38.487 -0.000 0.000 1.012 269 N HN 0.565 nan 8.380 nan 0.000 0.423 270 K N 0.545 120.856 120.400 -0.148 0.000 2.147 270 K HA 0.035 4.356 4.320 0.002 0.000 0.205 270 K C 2.009 178.570 176.600 -0.064 0.000 1.049 270 K CA 1.064 57.266 56.287 -0.140 0.000 0.936 270 K CB -0.080 32.274 32.500 -0.243 0.000 0.722 270 K HN 0.139 nan 8.250 nan 0.000 0.446 271 A N 1.241 124.029 122.820 -0.053 0.000 1.877 271 A HA -0.137 4.184 4.320 0.002 0.000 0.216 271 A C 2.084 179.636 177.584 -0.053 0.000 1.186 271 A CA 1.240 53.262 52.037 -0.024 0.000 0.620 271 A CB -0.615 18.376 19.000 -0.016 0.000 0.822 271 A HN 0.159 nan 8.150 nan 0.000 0.443 272 L N -0.223 120.939 121.223 -0.103 0.000 2.083 272 L HA -0.210 4.131 4.340 0.002 0.000 0.209 272 L C 2.331 179.230 176.870 0.048 0.000 1.083 272 L CA 1.157 55.956 54.840 -0.069 0.000 0.752 272 L CB -0.642 41.309 42.059 -0.179 0.000 0.899 272 L HN 0.358 nan 8.230 nan 0.000 0.433 273 N N 0.192 118.907 118.700 0.026 0.000 2.069 273 N HA -0.186 4.555 4.740 0.002 0.000 0.191 273 N C 1.583 177.124 175.510 0.051 0.000 1.031 273 N CA 1.215 54.292 53.050 0.045 0.000 0.852 273 N CB -0.556 37.946 38.487 0.025 0.000 1.018 273 N HN 0.275 nan 8.380 nan 0.000 0.423 274 N N 0.607 119.342 118.700 0.059 0.000 2.364 274 N HA -0.056 4.685 4.740 0.002 0.000 0.183 274 N C 1.147 176.690 175.510 0.055 0.000 1.022 274 N CA 0.411 53.520 53.050 0.097 0.000 0.883 274 N CB -0.097 38.464 38.487 0.123 0.000 0.965 274 N HN 0.329 nan 8.380 nan 0.000 0.438 275 L N -0.997 120.231 121.223 0.008 0.000 2.628 275 L HA 0.236 4.577 4.340 0.002 0.000 0.229 275 L C 1.104 177.833 176.870 -0.235 0.000 1.137 275 L CA 0.046 54.870 54.840 -0.027 0.000 0.909 275 L CB 0.016 42.042 42.059 -0.054 0.000 1.137 275 L HN 0.144 nan 8.230 nan 0.000 0.470 276 G N -1.121 107.570 108.800 -0.182 0.000 2.141 276 G HA2 -0.296 3.665 3.960 0.002 0.000 0.242 276 G HA3 -0.296 3.665 3.960 0.002 0.000 0.242 276 G C -0.207 174.546 174.900 -0.245 0.000 0.982 276 G CA -0.292 44.659 45.100 -0.248 0.000 0.662 276 G HN 0.234 nan 8.290 nan 0.000 0.527 277 Y N 0.894 121.265 120.300 0.117 0.000 2.549 277 Y HA 0.573 5.124 4.550 0.002 0.000 0.339 277 Y C 0.735 176.712 175.900 0.127 0.000 1.053 277 Y CA -1.410 56.782 58.100 0.155 0.000 1.105 277 Y CB 0.750 39.370 38.460 0.268 0.000 1.258 277 Y HN 0.278 nan 8.280 nan 0.000 0.478 278 E N 1.050 121.456 120.200 0.343 0.000 2.418 278 E HA 0.193 4.544 4.350 0.002 0.000 0.261 278 E C 0.328 177.052 176.600 0.207 0.000 1.070 278 E CA -0.012 56.514 56.400 0.209 0.000 0.931 278 E CB 0.770 30.562 29.700 0.153 0.000 0.954 278 E HN 0.797 nan 8.360 nan 0.000 0.439 279 G N 1.042 109.909 108.800 0.111 0.000 2.716 279 G HA2 0.174 4.135 3.960 0.002 0.000 0.251 279 G HA3 0.174 4.135 3.960 0.002 0.000 0.251 279 G C 0.255 175.188 174.900 0.056 0.000 1.224 279 G CA -0.194 44.944 45.100 0.064 0.000 0.891 279 G HN 0.534 nan 8.290 nan 0.000 0.561 280 L N -1.241 119.950 121.223 -0.054 0.000 2.500 280 L HA 0.515 4.856 4.340 0.002 0.000 0.219 280 L C 0.075 176.687 176.870 -0.430 0.000 1.057 280 L CA 0.226 54.910 54.840 -0.260 0.000 0.854 280 L CB -0.007 41.718 42.059 -0.557 0.000 1.078 280 L HN 0.357 nan 8.230 nan 0.000 0.480 281 F N 0.864 120.801 119.950 -0.022 0.000 2.450 281 F HA 0.567 5.095 4.527 0.001 0.000 0.332 281 F C -1.905 173.904 175.800 0.015 0.000 1.093 281 F CA -2.644 55.346 58.000 -0.018 0.000 1.003 281 F CB 0.138 39.120 39.000 -0.030 0.000 1.151 281 F HN -0.170 nan 8.300 nan 0.000 0.474 282 P HA 0.067 nan 4.420 nan 0.000 0.268 282 P C 0.705 178.096 177.300 0.152 0.000 1.208 282 P CA 0.166 63.347 63.100 0.135 0.000 0.777 282 P CB 0.543 32.307 31.700 0.107 0.000 0.875 283 T N 0.230 114.856 114.554 0.120 0.000 2.759 283 T HA -0.191 4.161 4.350 0.002 0.000 0.269 283 T C 0.988 175.760 174.700 0.121 0.000 1.042 283 T CA 2.040 64.215 62.100 0.125 0.000 1.140 283 T CB -0.891 68.038 68.868 0.102 0.000 0.864 283 T HN 0.652 nan 8.240 nan 0.000 0.455 284 D N 1.114 121.574 120.400 0.099 0.000 2.378 284 D HA -0.059 4.582 4.640 0.002 0.000 0.227 284 D C 1.285 177.636 176.300 0.086 0.000 1.012 284 D CA 0.528 54.578 54.000 0.084 0.000 0.905 284 D CB -0.364 40.477 40.800 0.067 0.000 0.895 284 D HN 0.412 nan 8.370 nan 0.000 0.532 285 E N -0.912 119.351 120.200 0.104 0.000 2.498 285 E HA 0.056 4.407 4.350 0.002 0.000 0.203 285 E C 0.440 177.084 176.600 0.073 0.000 1.013 285 E CA 0.289 56.740 56.400 0.085 0.000 0.927 285 E CB 0.593 30.359 29.700 0.111 0.000 1.012 285 E HN 0.389 nan 8.360 nan 0.000 0.482 286 T N -1.773 112.854 114.554 0.121 0.000 3.266 286 T HA 0.253 4.604 4.350 0.002 0.000 0.278 286 T C 0.219 175.017 174.700 0.163 0.000 1.010 286 T CA -0.580 61.624 62.100 0.174 0.000 0.909 286 T CB -0.042 68.992 68.868 0.277 0.000 1.122 286 T HN -0.182 nan 8.240 nan 0.000 0.536 287 K N 1.428 121.888 120.400 0.099 0.000 2.451 287 K HA 0.393 4.714 4.320 0.002 0.000 0.280 287 K C -0.659 175.959 176.600 0.030 0.000 1.020 287 K CA -0.096 56.228 56.287 0.061 0.000 1.008 287 K CB 0.843 33.368 32.500 0.042 0.000 0.917 287 K HN 0.161 nan 8.250 nan 0.000 0.478 288 V N 1.874 121.775 119.914 -0.023 0.000 2.735 288 V HA 0.124 4.246 4.120 0.002 0.000 0.310 288 V C 0.029 176.082 176.094 -0.068 0.000 1.061 288 V CA -0.982 61.283 62.300 -0.059 0.000 0.913 288 V CB 1.910 33.629 31.823 -0.174 0.000 1.005 288 V HN 0.868 nan 8.190 nan 0.000 0.428 289 S N 5.564 121.217 115.700 -0.079 0.000 2.552 289 S HA 0.118 4.589 4.470 0.002 0.000 0.289 289 S C -0.859 173.692 174.600 -0.082 0.000 1.304 289 S CA -0.383 57.772 58.200 -0.076 0.000 1.063 289 S CB 0.824 63.970 63.200 -0.089 0.000 0.848 289 S HN 0.698 nan 8.310 nan 0.000 0.499 290 P HA -0.019 nan 4.420 nan 0.000 0.222 290 P C 1.057 178.322 177.300 -0.058 0.000 1.147 290 P CA 1.200 64.274 63.100 -0.044 0.000 0.790 290 P CB -0.120 31.565 31.700 -0.025 0.000 0.780 291 A N -0.366 122.409 122.820 -0.074 0.000 1.970 291 A HA -0.031 4.291 4.320 0.002 0.000 0.216 291 A C 2.252 179.763 177.584 -0.123 0.000 1.170 291 A CA 0.750 52.733 52.037 -0.090 0.000 0.645 291 A CB -1.279 17.666 19.000 -0.093 0.000 0.816 291 A HN 0.110 nan 8.150 nan 0.000 0.447 292 I N -0.351 120.124 120.570 -0.159 0.000 2.286 292 I HA -0.176 3.995 4.170 0.002 0.000 0.245 292 I C 2.205 178.236 176.117 -0.144 0.000 1.104 292 I CA 0.810 61.970 61.300 -0.233 0.000 1.397 292 I CB -0.135 37.616 38.000 -0.415 0.000 1.072 292 I HN 0.261 nan 8.210 nan 0.000 0.417 293 L N 0.141 121.307 121.223 -0.095 0.000 2.131 293 L HA -0.196 4.145 4.340 0.002 0.000 0.210 293 L C 2.701 179.570 176.870 -0.003 0.000 1.092 293 L CA 1.611 56.441 54.840 -0.017 0.000 0.759 293 L CB -0.645 41.409 42.059 -0.009 0.000 0.903 293 L HN 0.382 nan 8.230 nan 0.000 0.435 294 S N -1.077 114.603 115.700 -0.034 0.000 2.377 294 S HA -0.145 4.326 4.470 0.002 0.000 0.223 294 S C 2.171 176.742 174.600 -0.048 0.000 1.030 294 S CA 0.760 58.941 58.200 -0.032 0.000 0.970 294 S CB -0.503 62.674 63.200 -0.039 0.000 0.830 294 S HN 0.480 nan 8.310 nan 0.000 0.473 295 S N 1.481 117.135 115.700 -0.076 0.000 2.442 295 S HA -0.011 4.460 4.470 0.002 0.000 0.236 295 S C 1.729 176.280 174.600 -0.080 0.000 1.007 295 S CA 0.960 59.105 58.200 -0.092 0.000 0.965 295 S CB -0.599 62.527 63.200 -0.123 0.000 0.773 295 S HN 0.401 nan 8.310 nan 0.000 0.504 296 L N 1.338 122.534 121.223 -0.046 0.000 2.121 296 L HA 0.293 4.635 4.340 0.002 0.000 0.200 296 L C 0.890 177.770 176.870 0.017 0.000 1.077 296 L CA 1.247 56.086 54.840 -0.002 0.000 0.766 296 L CB -0.893 41.226 42.059 0.101 0.000 0.931 296 L HN 0.455 nan 8.230 nan 0.000 0.452 297 S N 0.000 115.725 115.700 0.042 0.000 2.498 297 S HA 0.000 4.471 4.470 0.002 0.000 0.327 297 S CA 0.000 58.226 58.200 0.044 0.000 1.107 297 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 297 S HN 0.000 nan 8.310 nan 0.000 0.517