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 2cb4_1_C DATA FIRST_RESID 33 DATA SEQUENCE NSPKDNTWIQ AASLTWLXDX SSLLYQLIST RIPSFASPNG LHXREQTIDS DATA SEQUENCE NTGQIQIDNE HRLLRWDRRP PNDIFLNGFI PRVTNQNLSP VEDTHLLNYL DATA SEQUENCE RTNSPSIFVS TTRARYNNLG LEITPWTPHS ANNNIIYRYE IFAPGGIDIN DATA SEQUENCE ASFSRNHNPF PNEDQITFPG GIRPEFIRST YEYHNGEIVR IWINPNFINP DATA SEQUENCE STLNDVSGPS NISKVFWHEN HSEGNNXDSX XXXXXXXYNQ DFDXFAPNGE DATA SEQUENCE IPNNNLLNNN SLNVIQ 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 33 N HA 0.000 nan 4.740 nan 0.000 0.220 33 N C 0.000 175.263 175.510 -0.411 0.000 1.280 33 N CA 0.000 52.987 53.050 -0.106 0.000 0.885 33 N CB 0.000 38.439 38.487 -0.080 0.000 1.341 34 S N 0.692 116.084 115.700 -0.514 0.000 2.593 34 S HA 0.042 4.512 4.470 0.000 0.000 0.303 34 S C -2.411 171.767 174.600 -0.704 0.000 1.267 34 S CA -0.369 57.323 58.200 -0.848 0.000 1.047 34 S CB -0.046 62.925 63.200 -0.382 0.000 0.777 34 S HN 0.182 nan 8.310 nan 0.000 0.498 35 P HA 0.328 nan 4.420 nan 0.000 0.278 35 P C 0.339 177.475 177.300 -0.273 0.000 1.238 35 P CA -0.679 62.102 63.100 -0.532 0.000 0.794 35 P CB 0.622 31.909 31.700 -0.689 0.000 0.955 36 K N 1.035 121.325 120.400 -0.183 0.000 2.057 36 K HA -0.035 4.285 4.320 0.000 0.000 0.206 36 K C 0.562 177.136 176.600 -0.044 0.000 1.050 36 K CA 1.609 57.835 56.287 -0.102 0.000 0.935 36 K CB -0.510 31.940 32.500 -0.084 0.000 0.715 36 K HN 0.688 nan 8.250 nan 0.000 0.439 37 D N -1.035 119.359 120.400 -0.011 0.000 2.585 37 D HA 0.041 4.681 4.640 0.000 0.000 0.254 37 D C 0.126 176.524 176.300 0.163 0.000 1.067 37 D CA -0.820 53.210 54.000 0.051 0.000 1.090 37 D CB -0.056 40.764 40.800 0.035 0.000 1.408 37 D HN -0.136 nan 8.370 nan 0.000 0.554 38 N N -1.224 117.574 118.700 0.163 0.000 2.313 38 N HA -0.012 4.728 4.740 0.000 0.000 0.207 38 N C 0.467 176.049 175.510 0.121 0.000 1.141 38 N CA -0.064 53.104 53.050 0.197 0.000 0.830 38 N CB -0.394 38.126 38.487 0.055 0.000 1.008 38 N HN 0.365 nan 8.380 nan 0.000 0.481 39 T N 0.465 115.119 114.554 0.166 0.000 2.737 39 T HA -0.153 4.197 4.350 0.000 0.000 0.269 39 T C 1.382 176.145 174.700 0.106 0.000 1.040 39 T CA 1.680 63.838 62.100 0.095 0.000 1.142 39 T CB -0.378 68.535 68.868 0.075 0.000 0.861 39 T HN 0.659 nan 8.240 nan 0.000 0.456 40 W N 2.993 124.257 121.300 -0.060 0.000 2.364 40 W HA 0.003 4.663 4.660 0.000 0.000 0.281 40 W C 1.322 177.811 176.519 -0.049 0.000 1.219 40 W CA 0.720 58.021 57.345 -0.074 0.000 1.220 40 W CB -1.073 28.343 29.460 -0.074 0.000 1.127 40 W HN 0.432 nan 8.180 nan 0.000 0.556 41 I N -1.485 118.725 120.570 -0.600 0.000 3.936 41 I HA 0.273 4.443 4.170 0.000 0.000 0.330 41 I C 1.731 177.684 176.117 -0.274 0.000 1.509 41 I CA -0.317 60.647 61.300 -0.560 0.000 1.126 41 I CB -0.283 37.173 38.000 -0.908 0.000 1.115 41 I HN -0.105 nan 8.210 nan 0.000 0.424 42 Q N 1.733 121.437 119.800 -0.160 0.000 2.364 42 Q HA 0.028 4.368 4.340 0.000 0.000 0.207 42 Q C 2.221 178.184 176.000 -0.062 0.000 0.970 42 Q CA 1.402 57.150 55.803 -0.092 0.000 0.888 42 Q CB 0.184 28.888 28.738 -0.057 0.000 0.951 42 Q HN 0.782 nan 8.270 nan 0.000 0.469 43 A N 0.526 123.289 122.820 -0.095 0.000 2.208 43 A HA 0.308 4.628 4.320 0.000 0.000 0.209 43 A C 0.962 178.586 177.584 0.065 0.000 1.161 43 A CA 0.321 52.301 52.037 -0.095 0.000 0.782 43 A CB -0.162 18.684 19.000 -0.256 0.000 0.816 43 A HN 0.311 nan 8.150 nan 0.000 0.477 44 A N 0.064 122.870 122.820 -0.023 0.000 2.598 44 A HA 0.211 4.531 4.320 0.000 0.000 0.239 44 A C 1.446 178.987 177.584 -0.071 0.000 1.032 44 A CA 0.842 52.825 52.037 -0.090 0.000 0.760 44 A CB 0.009 18.875 19.000 -0.224 0.000 0.946 44 A HN 0.449 nan 8.150 nan 0.000 0.512 45 S N 1.701 117.348 115.700 -0.088 0.000 2.388 45 S HA 0.077 4.547 4.470 0.000 0.000 0.223 45 S C 0.863 175.373 174.600 -0.150 0.000 1.034 45 S CA 0.390 58.545 58.200 -0.076 0.000 0.963 45 S CB -0.334 62.837 63.200 -0.048 0.000 0.827 45 S HN 0.608 nan 8.310 nan 0.000 0.481 46 L N 3.502 124.548 121.223 -0.294 0.000 2.384 46 L HA 0.159 4.499 4.340 0.000 0.000 0.258 46 L C 1.709 178.130 176.870 -0.749 0.000 1.266 46 L CA -0.099 54.385 54.840 -0.594 0.000 1.162 46 L CB -0.053 41.482 42.059 -0.873 0.000 1.375 46 L HN 0.430 nan 8.230 nan 0.000 0.420 47 T N -2.615 111.714 114.554 -0.376 0.000 2.849 47 T HA -0.206 4.144 4.350 0.000 0.000 0.270 47 T C 1.560 176.162 174.700 -0.165 0.000 1.066 47 T CA 0.819 62.793 62.100 -0.210 0.000 1.130 47 T CB -0.254 68.585 68.868 -0.048 0.000 0.864 47 T HN 0.747 nan 8.240 nan 0.000 0.481 48 W N 1.272 122.554 121.300 -0.030 0.000 2.468 48 W HA 0.291 4.951 4.660 0.000 0.000 0.262 48 W C 0.735 177.231 176.519 -0.039 0.000 1.241 48 W CA -0.627 56.701 57.345 -0.029 0.000 1.232 48 W CB -1.071 28.375 29.460 -0.025 0.000 1.124 48 W HN 0.239 nan 8.180 nan 0.000 0.597 54 S N 1.922 117.768 115.700 0.244 0.000 2.368 54 S HA 0.009 4.479 4.470 0.000 0.000 0.224 54 S C 1.717 176.449 174.600 0.219 0.000 1.029 54 S CA 1.607 59.927 58.200 0.199 0.000 0.988 54 S CB -0.487 62.776 63.200 0.105 0.000 0.838 54 S HN 0.516 nan 8.310 nan 0.000 0.462 55 L N 1.701 123.029 121.223 0.176 0.000 2.046 55 L HA -0.005 4.335 4.340 0.000 0.000 0.208 55 L C 2.019 178.997 176.870 0.181 0.000 1.077 55 L CA 1.539 56.469 54.840 0.149 0.000 0.747 55 L CB -0.847 41.282 42.059 0.117 0.000 0.896 55 L HN 0.296 nan 8.230 nan 0.000 0.432 56 L N -1.313 120.051 121.223 0.236 0.000 2.046 56 L HA -0.226 4.114 4.340 0.000 0.000 0.208 56 L C 2.429 179.511 176.870 0.353 0.000 1.077 56 L CA 1.954 56.953 54.840 0.264 0.000 0.747 56 L CB -1.031 41.165 42.059 0.228 0.000 0.896 56 L HN 0.468 nan 8.230 nan 0.000 0.432 57 Y N -0.312 120.190 120.300 0.337 0.000 2.224 57 Y HA -0.268 4.282 4.550 0.000 0.000 0.289 57 Y C 2.504 178.433 175.900 0.047 0.000 1.146 57 Y CA 1.938 60.118 58.100 0.133 0.000 1.182 57 Y CB -0.041 38.354 38.460 -0.109 0.000 0.983 57 Y HN 0.335 nan 8.280 nan 0.000 0.524 58 Q N -0.432 119.448 119.800 0.134 0.000 2.016 58 Q HA -0.174 4.166 4.340 0.000 0.000 0.200 58 Q C 2.321 178.300 176.000 -0.034 0.000 0.978 58 Q CA 1.266 57.088 55.803 0.032 0.000 0.833 58 Q CB -0.853 27.936 28.738 0.085 0.000 0.895 58 Q HN 0.447 nan 8.270 nan 0.000 0.427 59 L N 0.943 122.181 121.223 0.025 0.000 2.051 59 L HA -0.195 4.146 4.340 0.000 0.000 0.214 59 L C 2.200 179.063 176.870 -0.012 0.000 1.076 59 L CA 1.607 56.460 54.840 0.021 0.000 0.758 59 L CB -0.742 41.356 42.059 0.066 0.000 0.890 59 L HN 0.178 nan 8.230 nan 0.000 0.433 60 I N -2.168 118.393 120.570 -0.015 0.000 2.277 60 I HA -0.230 3.940 4.170 0.000 0.000 0.243 60 I C 2.363 178.382 176.117 -0.164 0.000 1.094 60 I CA 0.998 62.283 61.300 -0.024 0.000 1.393 60 I CB -0.357 37.683 38.000 0.066 0.000 1.078 60 I HN 0.099 nan 8.210 nan 0.000 0.417 61 S N 0.335 115.834 115.700 -0.336 0.000 2.400 61 S HA -0.194 4.276 4.470 0.000 0.000 0.232 61 S C 2.082 176.560 174.600 -0.203 0.000 1.025 61 S CA 2.052 60.030 58.200 -0.370 0.000 0.993 61 S CB -0.485 62.370 63.200 -0.574 0.000 0.808 61 S HN 0.653 nan 8.310 nan 0.000 0.478 62 T N -0.403 114.060 114.554 -0.151 0.000 3.072 62 T HA 0.069 4.419 4.350 0.000 0.000 0.266 62 T C 1.343 175.971 174.700 -0.119 0.000 1.127 62 T CA 0.542 62.578 62.100 -0.106 0.000 1.107 62 T CB -0.096 68.732 68.868 -0.067 0.000 0.910 62 T HN 0.088 nan 8.240 nan 0.000 0.513 63 R N 0.689 121.092 120.500 -0.162 0.000 2.466 63 R HA 0.443 4.783 4.340 0.000 0.000 0.279 63 R C -0.171 176.017 176.300 -0.186 0.000 0.976 63 R CA -0.101 55.862 56.100 -0.228 0.000 1.081 63 R CB -0.057 29.972 30.300 -0.453 0.000 1.215 63 R HN 0.520 nan 8.270 nan 0.000 0.546 64 I N 2.499 122.983 120.570 -0.143 0.000 2.420 64 I HA 0.275 4.445 4.170 0.000 0.000 0.282 64 I C -2.265 173.732 176.117 -0.199 0.000 1.019 64 I CA -2.242 58.987 61.300 -0.118 0.000 1.130 64 I CB 1.864 39.834 38.000 -0.049 0.000 1.262 64 I HN -0.327 nan 8.210 nan 0.000 0.454 65 P HA 0.106 nan 4.420 nan 0.000 0.266 65 P C 0.738 177.706 177.300 -0.553 0.000 1.195 65 P CA 0.107 62.881 63.100 -0.543 0.000 0.768 65 P CB 0.734 31.711 31.700 -1.205 0.000 0.838 66 S N 1.732 117.252 115.700 -0.300 0.000 2.420 66 S HA -0.189 4.281 4.470 0.000 0.000 0.237 66 S C 1.398 175.913 174.600 -0.142 0.000 1.023 66 S CA 1.538 59.646 58.200 -0.153 0.000 0.991 66 S CB -0.965 62.221 63.200 -0.024 0.000 0.792 66 S HN 0.670 nan 8.310 nan 0.000 0.488 67 F N 1.150 121.055 119.950 -0.076 0.000 2.407 67 F HA 0.379 4.906 4.527 0.000 0.000 0.299 67 F C 2.136 177.797 175.800 -0.232 0.000 1.097 67 F CA 0.182 58.090 58.000 -0.154 0.000 1.422 67 F CB -0.826 38.075 39.000 -0.164 0.000 1.067 67 F HN 0.133 nan 8.300 nan 0.000 0.539 68 A N -0.511 122.019 122.820 -0.483 0.000 1.898 68 A HA 0.089 4.409 4.320 0.000 0.000 0.214 68 A C 1.530 179.141 177.584 0.046 0.000 1.183 68 A CA 1.115 53.059 52.037 -0.155 0.000 0.622 68 A CB -0.678 18.231 19.000 -0.152 0.000 0.824 68 A HN 0.294 nan 8.150 nan 0.000 0.444 69 S N -0.373 115.281 115.700 -0.076 0.000 2.130 69 S HA 0.459 4.929 4.470 0.000 0.000 0.165 69 S C -2.095 172.435 174.600 -0.117 0.000 1.677 69 S CA -1.354 56.769 58.200 -0.129 0.000 1.227 69 S CB 0.560 63.614 63.200 -0.244 0.000 1.115 69 S HN 0.108 nan 8.310 nan 0.000 0.452 70 P HA -0.080 nan 4.420 nan 0.000 0.215 70 P C 0.312 177.581 177.300 -0.052 0.000 1.157 70 P CA 1.482 64.551 63.100 -0.052 0.000 0.874 70 P CB 0.018 31.700 31.700 -0.030 0.000 0.790 71 N N -1.457 117.207 118.700 -0.060 0.000 2.270 71 N HA 0.317 5.057 4.740 0.000 0.000 0.198 71 N C 0.646 176.121 175.510 -0.059 0.000 1.117 71 N CA 0.500 53.520 53.050 -0.049 0.000 0.845 71 N CB 0.263 38.729 38.487 -0.035 0.000 0.980 71 N HN 0.142 nan 8.380 nan 0.000 0.486 72 G N 0.539 109.285 108.800 -0.090 0.000 2.796 72 G HA2 -0.242 3.718 3.960 0.000 0.000 0.571 72 G HA3 -0.242 3.718 3.960 0.000 0.000 0.571 72 G C -0.581 174.232 174.900 -0.144 0.000 1.370 72 G CA -0.940 44.108 45.100 -0.087 0.000 0.856 72 G HN 0.122 nan 8.290 nan 0.000 0.538 73 L N 1.476 122.623 121.223 -0.127 0.000 2.453 73 L HA 0.301 4.641 4.340 0.000 0.000 0.272 73 L C 1.316 178.123 176.870 -0.104 0.000 1.182 73 L CA -0.475 54.259 54.840 -0.176 0.000 0.858 73 L CB 0.692 42.671 42.059 -0.134 0.000 1.120 73 L HN 0.766 nan 8.230 nan 0.000 0.474 77 E N 1.957 122.221 120.200 0.107 0.000 2.248 77 E HA 0.190 4.541 4.350 0.000 0.000 0.272 77 E C -0.547 176.151 176.600 0.164 0.000 1.008 77 E CA -0.590 55.864 56.400 0.090 0.000 0.856 77 E CB 1.307 31.066 29.700 0.098 0.000 1.120 77 E HN 0.447 nan 8.360 nan 0.000 0.397 78 Q N -0.051 119.785 119.800 0.061 0.000 2.468 78 Q HA -0.220 4.120 4.340 0.000 0.000 0.289 78 Q C 0.770 176.632 176.000 -0.229 0.000 1.299 78 Q CA 0.787 56.576 55.803 -0.023 0.000 0.838 78 Q CB -1.974 26.796 28.738 0.054 0.000 1.195 78 Q HN 0.800 nan 8.270 nan 0.000 0.456 79 T N -3.053 111.429 114.554 -0.120 0.000 3.055 79 T HA 0.217 4.567 4.350 0.000 0.000 0.265 79 T C 0.712 175.333 174.700 -0.130 0.000 1.111 79 T CA 0.451 62.465 62.100 -0.144 0.000 1.118 79 T CB 0.359 69.242 68.868 0.026 0.000 0.909 79 T HN 0.370 nan 8.240 nan 0.000 0.501 80 I N 1.753 122.262 120.570 -0.100 0.000 2.466 80 I HA 0.317 4.487 4.170 0.000 0.000 0.289 80 I C -1.054 175.024 176.117 -0.065 0.000 1.026 80 I CA -1.092 60.170 61.300 -0.064 0.000 1.078 80 I CB 2.082 40.062 38.000 -0.033 0.000 1.249 80 I HN -0.009 nan 8.210 nan 0.000 0.429 81 D N 4.239 124.606 120.400 -0.055 0.000 2.352 81 D HA 0.060 4.700 4.640 0.000 0.000 0.245 81 D C 1.253 177.538 176.300 -0.025 0.000 1.224 81 D CA -0.051 53.924 54.000 -0.042 0.000 0.879 81 D CB 1.230 42.008 40.800 -0.036 0.000 1.057 81 D HN 0.569 nan 8.370 nan 0.000 0.491 82 S N 3.581 119.268 115.700 -0.020 0.000 2.440 82 S HA -0.197 4.273 4.470 0.000 0.000 0.238 82 S C 1.326 175.920 174.600 -0.011 0.000 1.010 82 S CA 0.559 58.751 58.200 -0.014 0.000 0.972 82 S CB -0.124 63.069 63.200 -0.011 0.000 0.774 82 S HN 0.493 nan 8.310 nan 0.000 0.501 83 N N 1.573 120.267 118.700 -0.010 0.000 2.457 83 N HA -0.010 4.730 4.740 0.000 0.000 0.180 83 N C 1.563 177.067 175.510 -0.009 0.000 1.050 83 N CA 1.638 54.683 53.050 -0.008 0.000 0.906 83 N CB -0.176 38.307 38.487 -0.006 0.000 0.968 83 N HN 0.881 nan 8.380 nan 0.000 0.445 84 T N -4.995 109.552 114.554 -0.012 0.000 2.959 84 T HA 0.308 4.658 4.350 0.000 0.000 0.254 84 T C 1.373 176.065 174.700 -0.012 0.000 1.003 84 T CA 0.588 62.680 62.100 -0.013 0.000 0.950 84 T CB 0.642 69.500 68.868 -0.017 0.000 1.090 84 T HN 0.140 nan 8.240 nan 0.000 0.503 85 G N 1.321 110.114 108.800 -0.011 0.000 2.168 85 G HA2 -0.219 3.741 3.960 0.000 0.000 0.263 85 G HA3 -0.219 3.741 3.960 0.000 0.000 0.263 85 G C -0.058 174.838 174.900 -0.006 0.000 0.977 85 G CA 0.418 45.513 45.100 -0.008 0.000 0.659 85 G HN 0.672 nan 8.290 nan 0.000 0.533 86 Q N -0.589 119.204 119.800 -0.011 0.000 2.378 86 Q HA 0.574 4.914 4.340 0.000 0.000 0.276 86 Q C 0.869 176.863 176.000 -0.010 0.000 1.083 86 Q CA -1.182 54.616 55.803 -0.008 0.000 0.856 86 Q CB 0.946 29.671 28.738 -0.022 0.000 1.383 86 Q HN 0.170 nan 8.270 nan 0.000 0.458 87 I N 1.898 122.473 120.570 0.008 0.000 2.906 87 I HA -0.175 3.995 4.170 0.000 0.000 0.302 87 I C 0.740 176.855 176.117 -0.003 0.000 1.220 87 I CA 0.493 61.807 61.300 0.023 0.000 1.441 87 I CB -0.297 37.762 38.000 0.098 0.000 1.336 87 I HN 0.527 nan 8.210 nan 0.000 0.565 88 Q N 6.927 126.709 119.800 -0.030 0.000 2.307 88 Q HA 0.331 4.671 4.340 0.000 0.000 0.259 88 Q C -0.736 175.280 176.000 0.028 0.000 0.998 88 Q CA 0.313 56.078 55.803 -0.063 0.000 0.923 88 Q CB 0.294 28.883 28.738 -0.248 0.000 1.196 88 Q HN 0.468 nan 8.270 nan 0.000 0.416 89 I N 5.225 125.761 120.570 -0.057 0.000 2.412 89 I HA 0.325 4.495 4.170 0.000 0.000 0.279 89 I C -0.909 175.142 176.117 -0.110 0.000 1.063 89 I CA -0.616 60.510 61.300 -0.290 0.000 1.193 89 I CB 0.389 38.081 38.000 -0.512 0.000 1.370 89 I HN 0.644 nan 8.210 nan 0.000 0.479 90 D N 2.491 122.997 120.400 0.177 0.000 2.583 90 D HA 0.242 4.882 4.640 0.000 0.000 0.248 90 D C 0.308 176.779 176.300 0.284 0.000 1.209 90 D CA -0.788 53.321 54.000 0.182 0.000 0.848 90 D CB 0.556 41.446 40.800 0.150 0.000 1.431 90 D HN -0.062 nan 8.370 nan 0.000 0.436 91 N N 0.308 119.054 118.700 0.078 0.000 2.091 91 N HA -0.216 4.524 4.740 0.000 0.000 0.193 91 N C 1.236 176.760 175.510 0.023 0.000 1.021 91 N CA 1.472 54.475 53.050 -0.078 0.000 0.862 91 N CB -0.197 37.881 38.487 -0.681 0.000 1.018 91 N HN 0.758 nan 8.380 nan 0.000 0.429 92 E N -0.188 120.005 120.200 -0.012 0.000 2.265 92 E HA -0.168 4.182 4.350 0.000 0.000 0.196 92 E C 0.326 176.768 176.600 -0.263 0.000 0.996 92 E CA 0.971 57.307 56.400 -0.108 0.000 0.832 92 E CB 0.030 29.637 29.700 -0.154 0.000 0.756 92 E HN 0.571 nan 8.360 nan 0.000 0.491 93 H N -1.077 118.105 119.070 0.187 0.000 2.672 93 H HA 0.242 4.798 4.556 0.000 0.000 0.277 93 H C -0.118 175.307 175.328 0.163 0.000 1.074 93 H CA -0.354 55.819 56.048 0.209 0.000 1.173 93 H CB 0.430 30.344 29.762 0.252 0.000 1.558 93 H HN -0.119 nan 8.280 nan 0.000 0.539 94 R N 1.884 122.486 120.500 0.170 0.000 2.296 94 R HA 0.232 4.572 4.340 0.000 0.000 0.323 94 R C -0.991 175.210 176.300 -0.166 0.000 1.067 94 R CA -0.075 55.891 56.100 -0.223 0.000 0.946 94 R CB 0.062 30.389 30.300 0.045 0.000 0.991 94 R HN 0.190 nan 8.270 nan 0.000 0.448 95 L N 5.561 126.605 121.223 -0.297 0.000 2.330 95 L HA 0.577 4.917 4.340 0.000 0.000 0.271 95 L C -0.495 176.272 176.870 -0.171 0.000 1.013 95 L CA -1.079 53.682 54.840 -0.130 0.000 0.816 95 L CB 1.654 43.695 42.059 -0.030 0.000 1.287 95 L HN 0.500 nan 8.230 nan 0.000 0.435 96 L N 1.716 122.872 121.223 -0.111 0.000 2.371 96 L HA 0.682 5.022 4.340 0.000 0.000 0.262 96 L C -0.659 176.132 176.870 -0.132 0.000 1.006 96 L CA -0.686 54.060 54.840 -0.157 0.000 0.818 96 L CB 2.457 44.400 42.059 -0.193 0.000 1.354 96 L HN 0.546 nan 8.230 nan 0.000 0.415 97 R N 1.124 121.529 120.500 -0.158 0.000 2.515 97 R HA 0.354 4.694 4.340 0.000 0.000 0.291 97 R C -2.080 174.220 176.300 -0.001 0.000 1.046 97 R CA -0.473 55.558 56.100 -0.114 0.000 0.914 97 R CB 1.298 31.378 30.300 -0.367 0.000 1.191 97 R HN 0.514 nan 8.270 nan 0.000 0.435 98 W N 3.818 125.226 121.300 0.180 0.000 2.322 98 W HA 0.344 5.004 4.660 0.000 0.000 0.307 98 W C 0.111 176.798 176.519 0.279 0.000 1.220 98 W CA 0.146 57.642 57.345 0.251 0.000 1.210 98 W CB 1.037 30.635 29.460 0.230 0.000 1.223 98 W HN 0.320 nan 8.180 nan 0.000 0.511 99 D N 1.720 122.495 120.400 0.625 0.000 2.837 99 D HA 0.214 4.854 4.640 0.000 0.000 0.220 99 D C 0.676 177.347 176.300 0.618 0.000 1.236 99 D CA -0.532 53.807 54.000 0.564 0.000 0.838 99 D CB 1.844 42.985 40.800 0.568 0.000 1.647 99 D HN 0.289 nan 8.370 nan 0.000 0.486 100 R N 1.347 122.163 120.500 0.527 0.000 2.275 100 R HA 0.116 4.456 4.340 0.000 0.000 0.199 100 R C 0.429 176.987 176.300 0.431 0.000 0.989 100 R CA 0.153 56.544 56.100 0.484 0.000 1.016 100 R CB 0.239 30.776 30.300 0.396 0.000 0.918 100 R HN 0.192 nan 8.270 nan 0.000 0.473 101 R N 1.992 122.697 120.500 0.341 0.000 2.438 101 R HA 0.168 4.508 4.340 0.000 0.000 0.287 101 R C -2.124 174.059 176.300 -0.195 0.000 1.077 101 R CA -1.469 54.689 56.100 0.097 0.000 1.034 101 R CB 0.348 30.697 30.300 0.081 0.000 0.993 101 R HN -0.002 nan 8.270 nan 0.000 0.459 102 P HA 0.180 nan 4.420 nan 0.000 0.278 102 P C -2.244 174.570 177.300 -0.809 0.000 1.266 102 P CA -1.842 60.707 63.100 -0.918 0.000 0.807 102 P CB 0.706 32.125 31.700 -0.468 0.000 1.094 103 P HA -0.181 nan 4.420 nan 0.000 0.216 103 P C 1.098 177.873 177.300 -0.876 0.000 1.150 103 P CA 1.584 63.848 63.100 -1.393 0.000 0.843 103 P CB -0.327 30.201 31.700 -1.953 0.000 0.787 104 N N -0.726 117.775 118.700 -0.333 0.000 2.364 104 N HA -0.141 4.599 4.740 0.000 0.000 0.183 104 N C 1.448 176.953 175.510 -0.009 0.000 1.022 104 N CA 1.126 54.247 53.050 0.119 0.000 0.883 104 N CB -0.701 37.855 38.487 0.117 0.000 0.965 104 N HN 0.237 nan 8.380 nan 0.000 0.438 105 D N 0.110 120.387 120.400 -0.205 0.000 2.394 105 D HA 0.037 4.677 4.640 0.000 0.000 0.237 105 D C 1.909 178.018 176.300 -0.319 0.000 1.028 105 D CA 0.207 54.093 54.000 -0.190 0.000 0.937 105 D CB 0.019 40.714 40.800 -0.175 0.000 1.072 105 D HN -0.138 nan 8.370 nan 0.000 0.457 106 I N 0.956 121.216 120.570 -0.517 0.000 2.163 106 I HA -0.218 3.952 4.170 0.000 0.000 0.243 106 I C 2.195 177.962 176.117 -0.583 0.000 1.085 106 I CA 0.922 61.782 61.300 -0.733 0.000 1.347 106 I CB -1.331 35.954 38.000 -1.192 0.000 1.044 106 I HN 0.065 nan 8.210 nan 0.000 0.408 107 F N 0.238 119.675 119.950 -0.854 0.000 2.604 107 F HA -0.069 4.458 4.527 0.000 0.000 0.298 107 F C 2.206 177.532 175.800 -0.789 0.000 1.131 107 F CA 0.437 57.812 58.000 -1.041 0.000 1.457 107 F CB -0.967 36.859 39.000 -1.956 0.000 1.095 107 F HN 0.071 nan 8.300 nan 0.000 0.574 108 L N -0.155 120.890 121.223 -0.297 0.000 2.221 108 L HA 0.125 4.465 4.340 0.000 0.000 0.202 108 L C 1.705 178.542 176.870 -0.055 0.000 1.074 108 L CA 1.580 56.431 54.840 0.017 0.000 0.795 108 L CB -0.440 41.724 42.059 0.175 0.000 0.960 108 L HN -0.139 nan 8.230 nan 0.000 0.458 109 N N -0.209 118.407 118.700 -0.140 0.000 2.294 109 N HA 0.243 4.983 4.740 0.000 0.000 0.186 109 N C 0.940 176.335 175.510 -0.192 0.000 1.107 109 N CA 0.848 53.820 53.050 -0.130 0.000 0.884 109 N CB 0.703 39.124 38.487 -0.110 0.000 1.030 109 N HN 0.427 nan 8.380 nan 0.000 0.482 110 G N 1.305 109.905 108.800 -0.333 0.000 2.593 110 G HA2 -0.268 3.692 3.960 0.000 0.000 0.237 110 G HA3 -0.268 3.692 3.960 0.000 0.000 0.237 110 G C -1.044 173.519 174.900 -0.562 0.000 1.312 110 G CA -0.595 44.240 45.100 -0.441 0.000 0.896 110 G HN 0.135 nan 8.290 nan 0.000 0.574 111 F N 0.738 120.604 119.950 -0.140 0.000 2.313 111 F HA 0.604 5.131 4.527 0.000 0.000 0.369 111 F C 1.023 176.774 175.800 -0.081 0.000 1.109 111 F CA -0.628 57.297 58.000 -0.125 0.000 1.132 111 F CB 0.903 39.821 39.000 -0.136 0.000 1.291 111 F HN 0.368 nan 8.300 nan 0.000 0.496 112 I N 5.504 126.126 120.570 0.087 0.000 2.396 112 I HA 0.311 4.481 4.170 0.000 0.000 0.292 112 I C -2.048 174.105 176.117 0.060 0.000 0.999 112 I CA -2.032 59.294 61.300 0.043 0.000 1.310 112 I CB 1.212 39.225 38.000 0.020 0.000 1.404 112 I HN 0.287 nan 8.210 nan 0.000 0.496 113 P HA 0.222 nan 4.420 nan 0.000 0.272 113 P C 0.155 177.470 177.300 0.025 0.000 1.240 113 P CA -0.397 62.709 63.100 0.010 0.000 0.791 113 P CB 0.599 32.260 31.700 -0.064 0.000 0.978 114 R N -0.105 120.413 120.500 0.030 0.000 2.120 114 R HA 0.006 4.346 4.340 0.000 0.000 0.234 114 R C 0.132 176.450 176.300 0.029 0.000 1.123 114 R CA 0.866 56.987 56.100 0.035 0.000 0.975 114 R CB -0.373 29.952 30.300 0.041 0.000 0.866 114 R HN 0.275 nan 8.270 nan 0.000 0.446 115 V N 1.013 120.935 119.914 0.012 0.000 2.370 115 V HA 0.107 4.227 4.120 0.000 0.000 0.283 115 V C 0.818 176.940 176.094 0.046 0.000 1.023 115 V CA -0.157 62.156 62.300 0.023 0.000 0.857 115 V CB 1.602 33.428 31.823 0.005 0.000 0.985 115 V HN 0.338 nan 8.190 nan 0.000 0.443 116 T N -0.326 114.282 114.554 0.089 0.000 3.003 116 T HA 0.119 4.469 4.350 0.000 0.000 0.261 116 T C 0.515 175.372 174.700 0.262 0.000 1.003 116 T CA -0.327 61.871 62.100 0.165 0.000 0.917 116 T CB -0.073 68.868 68.868 0.123 0.000 1.084 116 T HN 0.629 nan 8.240 nan 0.000 0.522 117 N N 1.512 120.299 118.700 0.146 0.000 2.509 117 N HA 0.160 4.900 4.740 0.000 0.000 0.287 117 N C -0.599 174.888 175.510 -0.038 0.000 1.121 117 N CA -0.592 52.474 53.050 0.027 0.000 0.977 117 N CB 1.491 39.965 38.487 -0.021 0.000 1.167 117 N HN 0.335 nan 8.380 nan 0.000 0.476 118 Q N 0.695 120.257 119.800 -0.397 0.000 2.313 118 Q HA 0.063 4.403 4.340 0.000 0.000 0.266 118 Q C -1.054 174.840 176.000 -0.176 0.000 0.989 118 Q CA 0.080 55.577 55.803 -0.511 0.000 0.890 118 Q CB 0.346 28.535 28.738 -0.915 0.000 1.200 118 Q HN 0.646 nan 8.270 nan 0.000 0.396 119 N N 4.850 123.522 118.700 -0.046 0.000 2.747 119 N HA 0.102 4.842 4.740 0.000 0.000 0.262 119 N C -0.971 174.555 175.510 0.027 0.000 1.261 119 N CA -0.175 52.867 53.050 -0.012 0.000 0.809 119 N CB 0.699 39.189 38.487 0.004 0.000 1.450 119 N HN 0.725 nan 8.380 nan 0.000 0.560 120 L N 0.978 122.211 121.223 0.016 0.000 2.682 120 L HA 0.206 4.546 4.340 0.000 0.000 0.240 120 L C 0.447 177.336 176.870 0.030 0.000 1.178 120 L CA 0.204 55.066 54.840 0.037 0.000 0.970 120 L CB -0.352 41.727 42.059 0.033 0.000 1.179 120 L HN 0.255 nan 8.230 nan 0.000 0.435 121 S N 0.608 116.324 115.700 0.026 0.000 2.654 121 S HA 0.312 4.782 4.470 0.000 0.000 0.283 121 S C -1.718 172.902 174.600 0.033 0.000 1.180 121 S CA -0.928 57.287 58.200 0.025 0.000 1.021 121 S CB 1.217 64.429 63.200 0.020 0.000 1.018 121 S HN 0.030 nan 8.310 nan 0.000 0.532 122 P HA 0.056 nan 4.420 nan 0.000 0.269 122 P C 0.487 177.820 177.300 0.054 0.000 1.461 122 P CA -0.038 63.079 63.100 0.029 0.000 0.809 122 P CB -0.940 30.767 31.700 0.012 0.000 1.503 123 V N -2.193 117.757 119.914 0.060 0.000 3.923 123 V HA 0.023 4.143 4.120 0.000 0.000 0.292 123 V C 1.746 177.912 176.094 0.121 0.000 1.070 123 V CA 0.230 62.576 62.300 0.076 0.000 1.103 123 V CB -0.079 31.777 31.823 0.056 0.000 1.175 123 V HN -0.105 nan 8.190 nan 0.000 0.471 124 E N 0.148 120.424 120.200 0.128 0.000 2.338 124 E HA -0.137 4.213 4.350 0.000 0.000 0.197 124 E C 1.691 178.394 176.600 0.171 0.000 1.007 124 E CA 1.179 57.684 56.400 0.174 0.000 0.849 124 E CB -0.454 29.313 29.700 0.113 0.000 0.774 124 E HN 0.840 nan 8.360 nan 0.000 0.506 125 D N 0.160 120.618 120.400 0.097 0.000 2.149 125 D HA -0.155 4.485 4.640 0.000 0.000 0.194 125 D C 1.788 178.071 176.300 -0.028 0.000 1.001 125 D CA 2.178 56.195 54.000 0.028 0.000 0.849 125 D CB -0.360 40.445 40.800 0.008 0.000 0.939 125 D HN 0.335 nan 8.370 nan 0.000 0.449 126 T N -3.700 110.898 114.554 0.074 0.000 3.092 126 T HA 0.047 4.397 4.350 0.000 0.000 0.258 126 T C 0.533 175.488 174.700 0.424 0.000 1.031 126 T CA -0.455 61.726 62.100 0.135 0.000 0.925 126 T CB -0.597 68.325 68.868 0.090 0.000 1.036 126 T HN 0.218 nan 8.240 nan 0.000 0.544 127 H N 1.643 120.885 119.070 0.288 0.000 3.330 127 H HA 0.288 4.844 4.556 0.000 0.000 0.260 127 H C 1.373 176.877 175.328 0.293 0.000 1.439 127 H CA -0.823 55.370 56.048 0.242 0.000 1.540 127 H CB 0.080 29.933 29.762 0.152 0.000 1.698 127 H HN 0.077 nan 8.280 nan 0.000 0.516 128 L N 4.083 125.545 121.223 0.399 0.000 2.013 128 L HA -0.231 4.109 4.340 0.000 0.000 0.212 128 L C 1.639 178.593 176.870 0.141 0.000 1.073 128 L CA 1.697 56.554 54.840 0.028 0.000 0.753 128 L CB -0.421 41.536 42.059 -0.171 0.000 0.890 128 L HN 0.682 nan 8.230 nan 0.000 0.432 129 L N -0.770 120.586 121.223 0.222 0.000 2.093 129 L HA -0.188 4.152 4.340 0.000 0.000 0.208 129 L C 2.208 179.061 176.870 -0.028 0.000 1.085 129 L CA 0.994 55.844 54.840 0.017 0.000 0.755 129 L CB -0.569 41.495 42.059 0.009 0.000 0.904 129 L HN 0.365 nan 8.230 nan 0.000 0.435 130 N N -0.791 117.853 118.700 -0.093 0.000 2.216 130 N HA -0.218 4.522 4.740 0.000 0.000 0.183 130 N C 1.657 177.142 175.510 -0.042 0.000 1.017 130 N CA 1.048 53.954 53.050 -0.241 0.000 0.861 130 N CB -0.323 37.815 38.487 -0.581 0.000 0.986 130 N HN 0.357 nan 8.380 nan 0.000 0.428 131 Y N 1.345 121.636 120.300 -0.016 0.000 2.145 131 Y HA -0.092 4.458 4.550 0.000 0.000 0.286 131 Y C 1.922 177.846 175.900 0.040 0.000 1.145 131 Y CA 1.447 59.571 58.100 0.040 0.000 1.148 131 Y CB -0.508 38.057 38.460 0.174 0.000 0.981 131 Y HN -0.021 nan 8.280 nan 0.000 0.507 132 L N 0.101 121.210 121.223 -0.190 0.000 2.056 132 L HA -0.169 4.171 4.340 0.000 0.000 0.207 132 L C 2.826 179.778 176.870 0.137 0.000 1.078 132 L CA 1.823 56.560 54.840 -0.172 0.000 0.749 132 L CB -0.520 41.495 42.059 -0.074 0.000 0.901 132 L HN 0.165 nan 8.230 nan 0.000 0.433 133 R N -0.387 120.165 120.500 0.088 0.000 2.119 133 R HA -0.111 4.229 4.340 0.000 0.000 0.222 133 R C 2.086 178.634 176.300 0.413 0.000 1.088 133 R CA 1.744 57.980 56.100 0.226 0.000 0.984 133 R CB 0.096 30.383 30.300 -0.022 0.000 0.884 133 R HN 0.459 nan 8.270 nan 0.000 0.447 134 T N -3.954 110.658 114.554 0.096 0.000 2.959 134 T HA 0.107 4.457 4.350 0.000 0.000 0.254 134 T C 0.436 174.751 174.700 -0.640 0.000 1.003 134 T CA 0.272 62.306 62.100 -0.110 0.000 0.950 134 T CB 0.260 69.076 68.868 -0.088 0.000 1.090 134 T HN 0.287 nan 8.240 nan 0.000 0.503 135 N N 1.541 119.833 118.700 -0.680 0.000 2.818 135 N HA -0.161 4.579 4.740 0.000 0.000 0.250 135 N C -0.145 175.190 175.510 -0.293 0.000 1.108 135 N CA 0.764 53.376 53.050 -0.731 0.000 0.745 135 N CB -1.828 35.874 38.487 -1.307 0.000 1.104 135 N HN 0.874 nan 8.380 nan 0.000 0.557 136 S N -0.883 114.738 115.700 -0.131 0.000 2.573 136 S HA 0.468 4.938 4.470 0.000 0.000 0.277 136 S C -2.319 172.346 174.600 0.108 0.000 1.346 136 S CA -0.980 57.213 58.200 -0.012 0.000 1.034 136 S CB 0.885 64.090 63.200 0.009 0.000 0.879 136 S HN 0.150 nan 8.310 nan 0.000 0.528 137 P HA 0.242 nan 4.420 nan 0.000 0.268 137 P C -0.239 177.126 177.300 0.109 0.000 1.204 137 P CA 0.011 63.166 63.100 0.092 0.000 0.768 137 P CB 0.719 32.448 31.700 0.049 0.000 0.842 138 S N 1.656 117.405 115.700 0.081 0.000 2.727 138 S HA 0.405 4.875 4.470 0.000 0.000 0.278 138 S C 0.661 175.148 174.600 -0.187 0.000 1.186 138 S CA -0.758 57.423 58.200 -0.030 0.000 0.836 138 S CB 0.261 63.505 63.200 0.074 0.000 1.186 138 S HN 0.341 nan 8.310 nan 0.000 0.499 139 I N -1.380 118.914 120.570 -0.461 0.000 3.684 139 I HA 0.444 4.614 4.170 0.000 0.000 0.304 139 I C -0.784 174.989 176.117 -0.573 0.000 1.278 139 I CA -0.225 60.784 61.300 -0.485 0.000 1.272 139 I CB -0.501 37.181 38.000 -0.531 0.000 1.029 139 I HN 0.276 nan 8.210 nan 0.000 0.458 140 F N 1.487 121.257 119.950 -0.300 0.000 2.394 140 F HA 0.550 5.077 4.527 0.000 0.000 0.340 140 F C 0.199 175.849 175.800 -0.251 0.000 1.105 140 F CA -0.902 56.865 58.000 -0.389 0.000 1.124 140 F CB 1.169 39.653 39.000 -0.859 0.000 1.145 140 F HN -0.320 nan 8.300 nan 0.000 0.505 141 V N 2.464 122.450 119.914 0.119 0.000 2.448 141 V HA 0.363 4.483 4.120 0.000 0.000 0.295 141 V C -0.123 176.094 176.094 0.205 0.000 1.025 141 V CA -0.646 61.731 62.300 0.128 0.000 0.859 141 V CB 1.651 33.520 31.823 0.077 0.000 0.988 141 V HN 0.821 nan 8.190 nan 0.000 0.431 142 S N 3.075 118.885 115.700 0.184 0.000 2.616 142 S HA 0.780 5.250 4.470 0.000 0.000 0.277 142 S C 0.185 174.810 174.600 0.042 0.000 1.234 142 S CA -0.402 57.898 58.200 0.167 0.000 1.028 142 S CB 1.464 64.757 63.200 0.155 0.000 0.988 142 S HN 1.021 nan 8.310 nan 0.000 0.522 143 T N -0.793 113.811 114.554 0.084 0.000 2.841 143 T HA 0.715 5.065 4.350 0.000 0.000 0.296 143 T C -0.583 174.122 174.700 0.009 0.000 1.166 143 T CA -0.753 61.360 62.100 0.023 0.000 1.007 143 T CB 1.746 70.660 68.868 0.077 0.000 1.253 143 T HN 0.459 nan 8.240 nan 0.000 0.511 144 T N -0.003 114.552 114.554 0.002 0.000 2.907 144 T HA 0.557 4.907 4.350 0.000 0.000 0.292 144 T C -0.650 174.071 174.700 0.035 0.000 1.043 144 T CA -0.856 61.245 62.100 0.001 0.000 1.003 144 T CB 1.115 69.995 68.868 0.020 0.000 1.084 144 T HN 0.711 nan 8.240 nan 0.000 0.483 145 R N 1.897 122.423 120.500 0.044 0.000 2.490 145 R HA 0.580 4.920 4.340 0.000 0.000 0.280 145 R C 0.406 176.738 176.300 0.052 0.000 1.077 145 R CA -0.545 55.586 56.100 0.051 0.000 1.065 145 R CB 0.535 30.870 30.300 0.058 0.000 1.003 145 R HN 0.714 nan 8.270 nan 0.000 0.470 146 A N 3.375 126.222 122.820 0.044 0.000 2.445 146 A HA 0.160 4.480 4.320 0.000 0.000 0.242 146 A C -0.002 177.552 177.584 -0.049 0.000 1.075 146 A CA -0.033 51.995 52.037 -0.014 0.000 0.777 146 A CB 0.350 19.380 19.000 0.050 0.000 1.013 146 A HN 0.684 nan 8.150 nan 0.000 0.493 147 R N 0.349 120.700 120.500 -0.248 0.000 2.514 147 R HA 0.578 4.918 4.340 0.000 0.000 0.301 147 R C -1.717 174.273 176.300 -0.517 0.000 0.962 147 R CA -0.241 55.743 56.100 -0.193 0.000 0.882 147 R CB 1.495 31.759 30.300 -0.061 0.000 1.143 147 R HN 0.750 nan 8.270 nan 0.000 0.452 148 Y N 0.737 121.068 120.300 0.052 0.000 2.545 148 Y HA 0.239 4.789 4.550 0.000 0.000 0.348 148 Y C 0.391 176.316 175.900 0.042 0.000 1.002 148 Y CA -1.131 56.999 58.100 0.049 0.000 1.039 148 Y CB 1.446 39.934 38.460 0.048 0.000 1.271 148 Y HN 0.672 nan 8.280 nan 0.000 0.467 149 N N -0.019 118.790 118.700 0.182 0.000 2.431 149 N HA 0.092 4.832 4.740 0.000 0.000 0.289 149 N C 0.137 175.718 175.510 0.117 0.000 1.277 149 N CA -0.328 52.791 53.050 0.116 0.000 0.972 149 N CB 0.229 38.764 38.487 0.080 0.000 1.143 149 N HN 0.529 nan 8.380 nan 0.000 0.578 150 N N -0.736 118.011 118.700 0.079 0.000 2.453 150 N HA 0.009 4.749 4.740 0.000 0.000 0.183 150 N C 1.082 176.627 175.510 0.058 0.000 1.041 150 N CA 0.523 53.611 53.050 0.063 0.000 0.900 150 N CB -0.221 38.294 38.487 0.046 0.000 0.961 150 N HN 0.499 nan 8.380 nan 0.000 0.443 151 L N -0.490 120.773 121.223 0.066 0.000 2.591 151 L HA 0.193 4.533 4.340 0.000 0.000 0.228 151 L C 1.105 178.017 176.870 0.070 0.000 1.133 151 L CA 0.070 54.945 54.840 0.059 0.000 0.880 151 L CB -0.315 41.779 42.059 0.058 0.000 1.033 151 L HN 0.130 nan 8.230 nan 0.000 0.450 152 G N 0.766 109.624 108.800 0.096 0.000 2.143 152 G HA2 -0.271 3.689 3.960 0.000 0.000 0.248 152 G HA3 -0.271 3.689 3.960 0.000 0.000 0.248 152 G C 0.126 175.158 174.900 0.219 0.000 0.991 152 G CA -0.105 45.053 45.100 0.096 0.000 0.689 152 G HN 0.245 nan 8.290 nan 0.000 0.522 153 L N 0.182 121.550 121.223 0.241 0.000 2.334 153 L HA 0.459 4.799 4.340 0.000 0.000 0.277 153 L C 0.936 177.971 176.870 0.274 0.000 1.075 153 L CA -0.746 54.240 54.840 0.245 0.000 0.804 153 L CB 1.329 43.468 42.059 0.133 0.000 1.174 153 L HN 0.269 nan 8.230 nan 0.000 0.438 154 E N 3.399 123.711 120.200 0.187 0.000 2.376 154 E HA 0.254 4.605 4.350 0.000 0.000 0.266 154 E C -0.753 175.794 176.600 -0.088 0.000 1.009 154 E CA -0.210 56.092 56.400 -0.163 0.000 0.902 154 E CB 0.789 30.394 29.700 -0.159 0.000 0.972 154 E HN 0.444 nan 8.360 nan 0.000 0.439 155 I N -0.073 120.408 120.570 -0.148 0.000 3.067 155 I HA 0.432 4.602 4.170 0.000 0.000 0.312 155 I C -0.135 175.957 176.117 -0.043 0.000 1.073 155 I CA -1.152 60.117 61.300 -0.052 0.000 1.016 155 I CB 1.766 39.755 38.000 -0.019 0.000 1.227 155 I HN 0.197 nan 8.210 nan 0.000 0.456 156 T N 4.190 118.745 114.554 0.002 0.000 2.866 156 T HA 0.138 4.488 4.350 0.000 0.000 0.293 156 T C -2.127 172.602 174.700 0.049 0.000 1.005 156 T CA -0.187 61.932 62.100 0.032 0.000 1.162 156 T CB -0.437 68.440 68.868 0.014 0.000 0.968 156 T HN 0.509 nan 8.240 nan 0.000 0.530 157 P HA 0.182 nan 4.420 nan 0.000 0.284 157 P C -0.485 176.953 177.300 0.229 0.000 1.292 157 P CA -1.108 62.098 63.100 0.178 0.000 0.800 157 P CB 0.700 32.543 31.700 0.238 0.000 1.188 158 W N 1.039 122.391 121.300 0.088 0.000 2.347 158 W HA 0.171 4.831 4.660 0.000 0.000 0.333 158 W C -0.853 175.702 176.519 0.061 0.000 1.383 158 W CA 1.203 58.563 57.345 0.025 0.000 1.283 158 W CB 0.001 29.471 29.460 0.015 0.000 1.253 158 W HN 0.164 nan 8.180 nan 0.000 0.563 159 T N 8.536 122.657 114.554 -0.722 0.000 2.876 159 T HA 0.347 4.698 4.350 0.000 0.000 0.289 159 T C -2.538 171.240 174.700 -1.536 0.000 1.014 159 T CA -1.396 60.094 62.100 -1.016 0.000 0.986 159 T CB 1.738 70.202 68.868 -0.674 0.000 1.021 159 T HN 0.129 nan 8.240 nan 0.000 0.458 160 P HA 0.228 nan 4.420 nan 0.000 0.271 160 P C 0.381 177.246 177.300 -0.726 0.000 1.218 160 P CA -0.119 62.361 63.100 -1.032 0.000 0.780 160 P CB 0.466 31.801 31.700 -0.607 0.000 0.901 161 H N 0.178 118.956 119.070 -0.486 0.000 2.421 161 H HA -0.109 4.447 4.556 0.000 0.000 0.298 161 H C 1.641 176.821 175.328 -0.247 0.000 1.087 161 H CA 1.636 57.481 56.048 -0.337 0.000 1.330 161 H CB 0.056 29.676 29.762 -0.237 0.000 1.388 161 H HN 0.427 nan 8.280 nan 0.000 0.526 162 S N 0.093 115.743 115.700 -0.082 0.000 2.631 162 S HA 0.221 4.691 4.470 0.000 0.000 0.217 162 S C 2.075 176.603 174.600 -0.121 0.000 0.958 162 S CA 0.137 58.307 58.200 -0.050 0.000 0.920 162 S CB 0.285 63.513 63.200 0.046 0.000 0.776 162 S HN 0.431 nan 8.310 nan 0.000 0.517 163 A N 2.812 125.471 122.820 -0.269 0.000 1.986 163 A HA -0.154 4.166 4.320 0.000 0.000 0.220 163 A C 1.972 179.426 177.584 -0.216 0.000 1.171 163 A CA 1.726 53.554 52.037 -0.349 0.000 0.640 163 A CB -0.980 17.589 19.000 -0.719 0.000 0.811 163 A HN 0.747 nan 8.150 nan 0.000 0.451 164 N N -0.511 118.091 118.700 -0.163 0.000 2.461 164 N HA -0.006 4.734 4.740 0.000 0.000 0.188 164 N C -0.649 174.836 175.510 -0.041 0.000 1.134 164 N CA -0.131 52.862 53.050 -0.095 0.000 0.878 164 N CB 0.004 38.437 38.487 -0.089 0.000 0.972 164 N HN 0.587 nan 8.380 nan 0.000 0.456 165 N N 0.835 119.513 118.700 -0.037 0.000 2.419 165 N HA 0.237 4.977 4.740 0.000 0.000 0.277 165 N C -0.507 175.007 175.510 0.006 0.000 1.006 165 N CA -0.528 52.515 53.050 -0.011 0.000 0.923 165 N CB 1.043 39.526 38.487 -0.007 0.000 1.140 165 N HN 0.090 nan 8.380 nan 0.000 0.488 166 N N 0.298 119.000 118.700 0.003 0.000 1.220 166 N HA -0.261 4.479 4.740 0.000 0.000 0.114 166 N C -1.019 174.488 175.510 -0.006 0.000 0.835 166 N CA 0.892 53.935 53.050 -0.012 0.000 0.863 166 N CB -0.472 38.009 38.487 -0.010 0.000 0.992 166 N HN 0.394 nan 8.380 nan 0.000 0.632 167 I N 0.969 121.521 120.570 -0.029 0.000 2.339 167 I HA 0.571 4.741 4.170 0.000 0.000 0.290 167 I C -0.428 175.707 176.117 0.030 0.000 0.994 167 I CA -0.353 60.927 61.300 -0.034 0.000 1.191 167 I CB 1.010 38.939 38.000 -0.119 0.000 1.343 167 I HN 0.322 nan 8.210 nan 0.000 0.458 168 I N 5.705 126.290 120.570 0.026 0.000 2.894 168 I HA 0.455 4.625 4.170 0.000 0.000 0.302 168 I C -1.535 174.607 176.117 0.043 0.000 1.188 168 I CA -0.556 60.839 61.300 0.158 0.000 1.014 168 I CB 2.528 40.694 38.000 0.275 0.000 1.242 168 I HN 0.359 nan 8.210 nan 0.000 0.430 169 Y N 4.674 125.195 120.300 0.368 0.000 2.468 169 Y HA 0.564 5.114 4.550 0.000 0.000 0.342 169 Y C -0.153 175.804 175.900 0.094 0.000 1.021 169 Y CA -0.675 57.511 58.100 0.145 0.000 1.079 169 Y CB 1.613 39.976 38.460 -0.162 0.000 1.226 169 Y HN 0.334 nan 8.280 nan 0.000 0.460 170 R N 3.064 123.540 120.500 -0.040 0.000 2.310 170 R HA 0.351 4.691 4.340 0.000 0.000 0.316 170 R C -1.779 174.291 176.300 -0.383 0.000 1.004 170 R CA -0.583 55.254 56.100 -0.438 0.000 0.900 170 R CB 0.338 30.200 30.300 -0.730 0.000 1.152 170 R HN 0.715 nan 8.270 nan 0.000 0.513 171 Y N 1.487 121.718 120.300 -0.114 0.000 2.309 171 Y HA 0.108 4.658 4.550 0.000 0.000 0.327 171 Y C 0.633 176.449 175.900 -0.140 0.000 1.172 171 Y CA 0.033 58.120 58.100 -0.021 0.000 1.280 171 Y CB 0.978 39.582 38.460 0.239 0.000 1.234 171 Y HN 0.434 nan 8.280 nan 0.000 0.512 172 E N 4.148 124.346 120.200 -0.005 0.000 2.133 172 E HA 0.515 4.865 4.350 0.000 0.000 0.274 172 E C -1.494 175.041 176.600 -0.107 0.000 0.930 172 E CA -0.371 55.939 56.400 -0.150 0.000 0.770 172 E CB 0.646 30.222 29.700 -0.207 0.000 1.104 172 E HN 0.615 nan 8.360 nan 0.000 0.403 173 I N 3.926 124.361 120.570 -0.226 0.000 2.689 173 I HA 0.405 4.575 4.170 0.000 0.000 0.299 173 I C -1.110 174.786 176.117 -0.369 0.000 1.059 173 I CA -0.867 60.359 61.300 -0.123 0.000 1.055 173 I CB 1.599 39.569 38.000 -0.052 0.000 1.243 173 I HN 0.478 nan 8.210 nan 0.000 0.425 174 F N 4.210 124.314 119.950 0.256 0.000 2.716 174 F HA 0.722 5.249 4.527 0.000 0.000 0.354 174 F C 0.056 176.008 175.800 0.252 0.000 1.168 174 F CA -0.394 57.778 58.000 0.287 0.000 1.045 174 F CB 1.730 40.977 39.000 0.412 0.000 1.311 174 F HN 0.440 nan 8.300 nan 0.000 0.477 175 A N 4.031 126.961 122.820 0.183 0.000 2.469 175 A HA 0.973 5.294 4.320 0.000 0.000 0.299 175 A C -2.983 174.535 177.584 -0.109 0.000 1.098 175 A CA -1.926 49.981 52.037 -0.216 0.000 0.737 175 A CB 2.116 20.901 19.000 -0.358 0.000 1.312 175 A HN 0.272 nan 8.150 nan 0.000 0.414 176 P HA 0.484 nan 4.420 nan 0.000 0.282 176 P C 0.681 177.997 177.300 0.027 0.000 1.249 176 P CA 1.385 64.414 63.100 -0.119 0.000 0.806 176 P CB 1.197 32.782 31.700 -0.191 0.000 0.984 177 G N 1.222 110.054 108.800 0.053 0.000 2.553 177 G HA2 0.300 4.260 3.960 0.000 0.000 0.242 177 G HA3 0.300 4.260 3.960 0.000 0.000 0.242 177 G C -0.039 174.798 174.900 -0.106 0.000 1.277 177 G CA 0.383 45.506 45.100 0.039 0.000 0.910 177 G HN 1.243 nan 8.290 nan 0.000 0.576 178 G N -1.948 106.644 108.800 -0.347 0.000 2.712 178 G HA2 0.344 4.304 3.960 0.000 0.000 0.686 178 G HA3 0.344 4.304 3.960 0.000 0.000 0.686 178 G C -0.433 174.297 174.900 -0.283 0.000 1.181 178 G CA -0.016 44.571 45.100 -0.855 0.000 0.762 178 G HN 1.591 nan 8.290 nan 0.000 0.641 179 I N 1.461 121.904 120.570 -0.212 0.000 2.342 179 I HA 0.209 4.379 4.170 0.000 0.000 0.291 179 I C 0.134 176.220 176.117 -0.052 0.000 1.010 179 I CA -0.506 60.766 61.300 -0.047 0.000 1.308 179 I CB 1.499 39.508 38.000 0.014 0.000 1.400 179 I HN 0.494 nan 8.210 nan 0.000 0.488 180 D N 7.618 128.026 120.400 0.013 0.000 2.402 180 D HA 0.088 4.728 4.640 0.000 0.000 0.235 180 D C 1.151 177.472 176.300 0.036 0.000 1.226 180 D CA -0.220 53.809 54.000 0.050 0.000 0.918 180 D CB 0.786 41.677 40.800 0.152 0.000 1.043 180 D HN 0.313 nan 8.370 nan 0.000 0.506 181 I N 3.493 124.095 120.570 0.052 0.000 2.127 181 I HA -0.288 3.882 4.170 0.000 0.000 0.241 181 I C 1.766 177.979 176.117 0.160 0.000 1.075 181 I CA 0.909 62.292 61.300 0.139 0.000 1.334 181 I CB -0.956 37.137 38.000 0.155 0.000 1.040 181 I HN 0.389 nan 8.210 nan 0.000 0.405 182 N N 1.125 119.877 118.700 0.087 0.000 2.289 182 N HA -0.091 4.649 4.740 0.000 0.000 0.184 182 N C 1.678 177.197 175.510 0.015 0.000 1.016 182 N CA 1.409 54.501 53.050 0.069 0.000 0.872 182 N CB -0.223 38.285 38.487 0.034 0.000 0.973 182 N HN 0.402 nan 8.380 nan 0.000 0.433 183 A N -0.753 122.037 122.820 -0.051 0.000 2.218 183 A HA 0.178 4.498 4.320 0.000 0.000 0.209 183 A C 1.927 179.419 177.584 -0.154 0.000 1.168 183 A CA 0.409 52.349 52.037 -0.163 0.000 0.804 183 A CB 0.071 18.846 19.000 -0.375 0.000 0.834 183 A HN 0.156 nan 8.150 nan 0.000 0.482 184 S N -0.989 114.602 115.700 -0.182 0.000 2.503 184 S HA 0.371 4.841 4.470 0.000 0.000 0.215 184 S C -0.259 173.906 174.600 -0.725 0.000 1.003 184 S CA 0.068 57.990 58.200 -0.462 0.000 0.910 184 S CB -0.049 62.739 63.200 -0.687 0.000 0.790 184 S HN 0.418 nan 8.310 nan 0.000 0.514 185 F N 1.363 121.300 119.950 -0.021 0.000 2.563 185 F HA 0.481 5.008 4.527 0.000 0.000 0.316 185 F C 0.436 176.248 175.800 0.020 0.000 1.076 185 F CA -1.222 56.771 58.000 -0.012 0.000 0.921 185 F CB 1.165 40.157 39.000 -0.013 0.000 1.209 185 F HN -0.246 nan 8.300 nan 0.000 0.462 186 S N 1.707 117.559 115.700 0.254 0.000 2.579 186 S HA 0.171 4.641 4.470 0.000 0.000 0.275 186 S C 1.427 176.155 174.600 0.213 0.000 1.345 186 S CA -0.702 57.635 58.200 0.229 0.000 1.031 186 S CB 0.812 64.186 63.200 0.290 0.000 0.892 186 S HN 0.632 nan 8.310 nan 0.000 0.529 187 R N 1.785 122.357 120.500 0.119 0.000 2.140 187 R HA -0.157 4.183 4.340 0.000 0.000 0.250 187 R C 0.777 177.067 176.300 -0.017 0.000 1.150 187 R CA 1.553 57.681 56.100 0.047 0.000 0.966 187 R CB -0.385 29.929 30.300 0.024 0.000 0.869 187 R HN 0.617 nan 8.270 nan 0.000 0.445 188 N N 0.314 118.976 118.700 -0.064 0.000 2.362 188 N HA -0.028 4.712 4.740 0.000 0.000 0.204 188 N C -0.234 174.768 175.510 -0.847 0.000 1.166 188 N CA 0.628 53.450 53.050 -0.380 0.000 0.831 188 N CB 0.429 38.690 38.487 -0.376 0.000 1.008 188 N HN 0.480 nan 8.380 nan 0.000 0.472 189 H N -2.025 117.049 119.070 0.006 0.000 3.474 189 H HA 0.154 4.710 4.556 0.000 0.000 0.259 189 H C -0.631 174.642 175.328 -0.091 0.000 1.164 189 H CA -0.539 55.504 56.048 -0.008 0.000 1.078 189 H CB -0.193 29.617 29.762 0.080 0.000 1.957 189 H HN -0.024 nan 8.280 nan 0.000 0.765 190 N N 2.530 121.214 118.700 -0.028 0.000 2.485 190 N HA 0.159 4.899 4.740 0.000 0.000 0.243 190 N C -1.818 173.551 175.510 -0.235 0.000 0.987 190 N CA -2.387 50.603 53.050 -0.101 0.000 0.940 190 N CB 1.470 39.980 38.487 0.037 0.000 1.122 190 N HN -0.112 nan 8.380 nan 0.000 0.509 191 P HA -0.161 nan 4.420 nan 0.000 0.216 191 P C -0.646 176.143 177.300 -0.851 0.000 1.151 191 P CA 1.716 64.387 63.100 -0.714 0.000 0.953 191 P CB 0.037 31.265 31.700 -0.787 0.000 0.789 192 F N -3.700 116.173 119.950 -0.127 0.000 2.716 192 F HA 0.335 4.862 4.527 0.000 0.000 0.354 192 F C -1.893 173.852 175.800 -0.093 0.000 1.168 192 F CA -2.109 55.821 58.000 -0.117 0.000 1.045 192 F CB 1.268 40.162 39.000 -0.176 0.000 1.311 192 F HN -0.123 nan 8.300 nan 0.000 0.477 193 P HA -0.038 nan 4.420 nan 0.000 0.217 193 P C 1.141 178.475 177.300 0.056 0.000 1.154 193 P CA 1.027 64.160 63.100 0.054 0.000 0.841 193 P CB 0.356 32.080 31.700 0.040 0.000 0.790 194 N N 0.301 119.053 118.700 0.087 0.000 2.247 194 N HA -0.216 4.524 4.740 0.000 0.000 0.189 194 N C 1.593 177.180 175.510 0.128 0.000 1.009 194 N CA 1.100 54.222 53.050 0.120 0.000 0.872 194 N CB -0.707 37.873 38.487 0.154 0.000 0.980 194 N HN 0.415 nan 8.380 nan 0.000 0.436 195 E N 0.803 120.983 120.200 -0.034 0.000 2.285 195 E HA -0.094 4.256 4.350 0.000 0.000 0.194 195 E C -0.704 175.766 176.600 -0.216 0.000 0.997 195 E CA 0.036 56.218 56.400 -0.363 0.000 0.845 195 E CB 0.103 29.364 29.700 -0.732 0.000 0.782 195 E HN 0.152 nan 8.360 nan 0.000 0.491 196 D N 2.111 122.467 120.400 -0.073 0.000 2.802 196 D HA -0.203 4.437 4.640 0.000 0.000 0.229 196 D C -0.636 175.636 176.300 -0.047 0.000 1.203 196 D CA 0.816 54.800 54.000 -0.027 0.000 0.712 196 D CB -1.105 39.704 40.800 0.014 0.000 0.973 196 D HN 0.451 nan 8.370 nan 0.000 0.407 197 Q N -0.230 119.534 119.800 -0.061 0.000 2.306 197 Q HA 0.459 4.799 4.340 0.000 0.000 0.241 197 Q C 0.439 176.445 176.000 0.009 0.000 0.948 197 Q CA -0.344 55.433 55.803 -0.043 0.000 0.886 197 Q CB 1.439 30.152 28.738 -0.043 0.000 1.227 197 Q HN 0.244 nan 8.270 nan 0.000 0.457 198 I N 2.280 122.869 120.570 0.033 0.000 2.439 198 I HA 0.244 4.414 4.170 0.000 0.000 0.285 198 I C -0.318 175.805 176.117 0.010 0.000 1.021 198 I CA -0.338 60.962 61.300 -0.001 0.000 1.091 198 I CB 1.436 39.470 38.000 0.058 0.000 1.242 198 I HN 0.472 nan 8.210 nan 0.000 0.439 199 T N 6.548 121.047 114.554 -0.093 0.000 2.829 199 T HA 0.594 4.944 4.350 0.000 0.000 0.282 199 T C -0.439 174.160 174.700 -0.167 0.000 0.990 199 T CA -0.200 61.906 62.100 0.010 0.000 1.028 199 T CB 0.883 69.754 68.868 0.005 0.000 0.951 199 T HN 0.127 nan 8.240 nan 0.000 0.460 200 F N 3.800 123.802 119.950 0.086 0.000 2.325 200 F HA 0.358 4.886 4.527 0.000 0.000 0.369 200 F C -2.252 173.576 175.800 0.047 0.000 1.095 200 F CA -2.606 55.422 58.000 0.048 0.000 1.082 200 F CB 1.416 40.416 39.000 -0.000 0.000 1.289 200 F HN 0.274 nan 8.300 nan 0.000 0.462 201 P HA 0.215 nan 4.420 nan 0.000 0.271 201 P C 0.767 177.953 177.300 -0.191 0.000 1.233 201 P CA 0.552 63.635 63.100 -0.029 0.000 0.764 201 P CB 1.006 32.670 31.700 -0.060 0.000 0.825 202 G N 2.379 111.025 108.800 -0.257 0.000 2.175 202 G HA2 0.039 3.999 3.960 0.000 0.000 0.244 202 G HA3 0.039 3.999 3.960 0.000 0.000 0.244 202 G C 0.550 175.363 174.900 -0.145 0.000 0.982 202 G CA 0.210 45.137 45.100 -0.288 0.000 0.641 202 G HN 0.986 nan 8.290 nan 0.000 0.527 203 G N -0.885 107.899 108.800 -0.027 0.000 2.681 203 G HA2 0.118 4.078 3.960 0.000 0.000 0.220 203 G HA3 0.118 4.078 3.960 0.000 0.000 0.220 203 G C -0.350 174.566 174.900 0.026 0.000 1.353 203 G CA -0.064 45.056 45.100 0.034 0.000 0.872 203 G HN 1.408 nan 8.290 nan 0.000 0.557 204 I N 0.485 121.076 120.570 0.035 0.000 2.499 204 I HA 0.407 4.577 4.170 0.000 0.000 0.288 204 I C 0.720 176.893 176.117 0.093 0.000 1.048 204 I CA -0.832 60.488 61.300 0.033 0.000 1.062 204 I CB 1.980 39.949 38.000 -0.051 0.000 1.238 204 I HN 0.515 nan 8.210 nan 0.000 0.426 205 R N 6.260 126.867 120.500 0.178 0.000 2.641 205 R HA 0.180 4.520 4.340 0.000 0.000 0.269 205 R C -1.397 174.860 176.300 -0.070 0.000 1.074 205 R CA -1.288 54.830 56.100 0.029 0.000 1.133 205 R CB 0.531 30.832 30.300 0.003 0.000 1.029 205 R HN 0.374 nan 8.270 nan 0.000 0.488 206 P HA -0.206 nan 4.420 nan 0.000 0.220 206 P C 0.657 177.828 177.300 -0.215 0.000 1.148 206 P CA 1.319 64.295 63.100 -0.206 0.000 0.803 206 P CB 0.088 31.663 31.700 -0.207 0.000 0.782 207 E N -0.397 119.589 120.200 -0.357 0.000 2.409 207 E HA -0.134 4.216 4.350 0.000 0.000 0.198 207 E C 0.786 177.128 176.600 -0.429 0.000 1.024 207 E CA 0.809 56.941 56.400 -0.447 0.000 0.861 207 E CB -0.850 28.500 29.700 -0.583 0.000 0.788 207 E HN 0.254 nan 8.360 nan 0.000 0.521 208 F N 1.046 121.044 119.950 0.080 0.000 2.727 208 F HA 0.354 4.881 4.527 0.000 0.000 0.302 208 F C 0.871 176.878 175.800 0.345 0.000 1.097 208 F CA -0.394 57.738 58.000 0.221 0.000 1.330 208 F CB 0.196 39.245 39.000 0.082 0.000 1.084 208 F HN -0.134 nan 8.300 nan 0.000 0.578 209 I N 0.382 121.145 120.570 0.322 0.000 2.330 209 I HA 0.285 4.455 4.170 0.000 0.000 0.286 209 I C 1.340 177.450 176.117 -0.012 0.000 1.025 209 I CA -0.374 61.024 61.300 0.164 0.000 1.197 209 I CB 1.646 39.702 38.000 0.095 0.000 1.358 209 I HN -0.018 nan 8.210 nan 0.000 0.467 210 R N 4.032 124.396 120.500 -0.227 0.000 2.080 210 R HA 0.024 4.364 4.340 0.000 0.000 0.222 210 R C 0.566 176.681 176.300 -0.308 0.000 1.107 210 R CA 1.151 56.881 56.100 -0.615 0.000 0.980 210 R CB 0.398 30.076 30.300 -1.037 0.000 0.879 210 R HN 0.842 nan 8.270 nan 0.000 0.439 211 S N -2.551 113.094 115.700 -0.090 0.000 2.703 211 S HA 0.393 4.863 4.470 0.000 0.000 0.273 211 S C -0.877 173.832 174.600 0.182 0.000 1.178 211 S CA -0.757 57.495 58.200 0.088 0.000 0.838 211 S CB 2.007 65.185 63.200 -0.037 0.000 1.178 211 S HN -0.001 nan 8.310 nan 0.000 0.494 212 T N 0.231 114.863 114.554 0.130 0.000 2.942 212 T HA 0.589 4.939 4.350 0.000 0.000 0.327 212 T C -2.334 172.382 174.700 0.027 0.000 1.360 212 T CA -0.388 61.613 62.100 -0.165 0.000 1.055 212 T CB 0.917 69.340 68.868 -0.743 0.000 1.261 212 T HN 0.520 nan 8.240 nan 0.000 0.485 213 Y N 2.184 122.394 120.300 -0.150 0.000 2.330 213 Y HA 0.493 5.043 4.550 0.000 0.000 0.336 213 Y C 0.586 176.355 175.900 -0.218 0.000 1.036 213 Y CA -1.596 56.360 58.100 -0.240 0.000 1.125 213 Y CB 1.313 39.500 38.460 -0.456 0.000 1.194 213 Y HN 0.629 nan 8.280 nan 0.000 0.469 214 E N 3.618 123.803 120.200 -0.025 0.000 2.109 214 E HA 0.313 4.663 4.350 0.000 0.000 0.278 214 E C -1.750 174.674 176.600 -0.293 0.000 0.954 214 E CA -0.400 55.908 56.400 -0.154 0.000 0.779 214 E CB 0.521 30.312 29.700 0.152 0.000 1.093 214 E HN 0.532 nan 8.360 nan 0.000 0.401 215 Y N 2.354 122.596 120.300 -0.097 0.000 2.387 215 Y HA 0.325 4.875 4.550 0.000 0.000 0.336 215 Y C -0.127 175.874 175.900 0.168 0.000 1.067 215 Y CA -0.542 57.566 58.100 0.013 0.000 1.114 215 Y CB 1.603 40.118 38.460 0.092 0.000 1.208 215 Y HN 0.498 nan 8.280 nan 0.000 0.458 216 H N 2.141 121.275 119.070 0.107 0.000 2.727 216 H HA 0.250 4.806 4.556 0.000 0.000 0.330 216 H C -0.506 174.860 175.328 0.064 0.000 0.986 216 H CA -1.123 54.958 56.048 0.054 0.000 1.251 216 H CB 0.898 30.676 29.762 0.026 0.000 1.493 216 H HN 0.819 nan 8.280 nan 0.000 0.515 217 N N 2.286 121.074 118.700 0.147 0.000 2.725 217 N HA -0.248 4.492 4.740 0.000 0.000 0.249 217 N C 1.008 176.561 175.510 0.071 0.000 1.103 217 N CA 0.368 53.466 53.050 0.080 0.000 0.707 217 N CB -0.736 37.790 38.487 0.065 0.000 1.043 217 N HN 1.094 nan 8.380 nan 0.000 0.553 218 G N -1.374 107.482 108.800 0.092 0.000 2.159 218 G HA2 -0.311 3.649 3.960 0.000 0.000 0.256 218 G HA3 -0.311 3.649 3.960 0.000 0.000 0.256 218 G C -0.358 174.655 174.900 0.188 0.000 0.977 218 G CA 0.479 45.605 45.100 0.044 0.000 0.652 218 G HN 0.424 nan 8.290 nan 0.000 0.531 219 E N -0.040 120.308 120.200 0.247 0.000 2.199 219 E HA 0.534 4.884 4.350 0.000 0.000 0.269 219 E C 0.579 177.250 176.600 0.118 0.000 0.899 219 E CA -0.867 55.644 56.400 0.185 0.000 0.772 219 E CB 1.493 31.235 29.700 0.070 0.000 1.155 219 E HN 0.367 nan 8.360 nan 0.000 0.408 220 I N 2.472 123.000 120.570 -0.070 0.000 2.533 220 I HA -0.053 4.117 4.170 0.000 0.000 0.284 220 I C 1.516 177.450 176.117 -0.305 0.000 1.109 220 I CA 0.021 61.078 61.300 -0.406 0.000 1.412 220 I CB 0.413 38.066 38.000 -0.578 0.000 1.396 220 I HN 0.350 nan 8.210 nan 0.000 0.543 221 V N 2.780 122.478 119.914 -0.360 0.000 3.604 221 V HA 0.417 4.537 4.120 0.000 0.000 0.277 221 V C 0.449 176.361 176.094 -0.303 0.000 1.399 221 V CA -0.094 62.002 62.300 -0.339 0.000 1.034 221 V CB 0.074 31.580 31.823 -0.529 0.000 0.824 221 V HN 0.878 nan 8.190 nan 0.000 0.439 222 R N -0.294 120.023 120.500 -0.306 0.000 2.664 222 R HA 0.648 4.988 4.340 0.000 0.000 0.260 222 R C -2.274 173.870 176.300 -0.261 0.000 1.062 222 R CA -0.687 55.225 56.100 -0.313 0.000 0.902 222 R CB 2.031 32.118 30.300 -0.355 0.000 1.258 222 R HN 0.291 nan 8.270 nan 0.000 0.465 223 I N 2.812 123.207 120.570 -0.291 0.000 2.389 223 I HA 0.399 4.569 4.170 0.000 0.000 0.288 223 I C -1.034 174.951 176.117 -0.221 0.000 0.999 223 I CA -0.481 60.756 61.300 -0.104 0.000 1.129 223 I CB 1.452 39.423 38.000 -0.047 0.000 1.288 223 I HN 0.471 nan 8.210 nan 0.000 0.444 224 W N 7.007 128.303 121.300 -0.008 0.000 2.478 224 W HA 0.549 5.209 4.660 0.000 0.000 0.318 224 W C -0.482 176.064 176.519 0.045 0.000 1.062 224 W CA -0.549 56.813 57.345 0.029 0.000 1.210 224 W CB 1.210 30.720 29.460 0.083 0.000 1.325 224 W HN 0.089 nan 8.180 nan 0.000 0.496 225 I N 3.625 124.268 120.570 0.121 0.000 2.377 225 I HA 0.123 4.293 4.170 0.000 0.000 0.293 225 I C -0.194 175.939 176.117 0.026 0.000 0.987 225 I CA -1.133 60.110 61.300 -0.095 0.000 1.185 225 I CB 1.314 38.953 38.000 -0.602 0.000 1.341 225 I HN 0.391 nan 8.210 nan 0.000 0.455 226 N N 8.539 127.091 118.700 -0.247 0.000 2.469 226 N HA 0.296 5.036 4.740 0.000 0.000 0.239 226 N C -1.997 173.518 175.510 0.009 0.000 1.053 226 N CA -2.065 50.727 53.050 -0.430 0.000 0.937 226 N CB 1.421 39.288 38.487 -1.033 0.000 1.163 226 N HN 0.208 nan 8.380 nan 0.000 0.509 227 P HA -0.016 nan 4.420 nan 0.000 0.222 227 P C 0.068 177.479 177.300 0.184 0.000 1.147 227 P CA 0.914 64.180 63.100 0.277 0.000 0.790 227 P CB 0.308 32.212 31.700 0.339 0.000 0.780 228 N N -1.056 117.726 118.700 0.137 0.000 2.314 228 N HA 0.018 4.758 4.740 0.000 0.000 0.200 228 N C 0.161 175.679 175.510 0.013 0.000 1.135 228 N CA -0.150 52.939 53.050 0.066 0.000 0.835 228 N CB -0.473 38.054 38.487 0.067 0.000 0.989 228 N HN 0.160 nan 8.380 nan 0.000 0.478 229 F N 1.656 121.551 119.950 -0.091 0.000 2.607 229 F HA -0.040 4.487 4.527 0.000 0.000 0.374 229 F C 1.690 177.450 175.800 -0.066 0.000 1.104 229 F CA -0.725 57.217 58.000 -0.097 0.000 1.296 229 F CB 0.606 39.575 39.000 -0.052 0.000 1.085 229 F HN -0.127 nan 8.300 nan 0.000 0.584 230 I N 3.939 123.966 120.570 -0.905 0.000 2.290 230 I HA -0.311 3.859 4.170 0.000 0.000 0.253 230 I C 0.826 176.613 176.117 -0.551 0.000 1.112 230 I CA 1.599 62.489 61.300 -0.683 0.000 1.377 230 I CB -0.947 36.701 38.000 -0.588 0.000 1.060 230 I HN 0.709 nan 8.210 nan 0.000 0.428 231 N N -0.367 117.888 118.700 -0.743 0.000 2.804 231 N HA 0.237 4.977 4.740 0.000 0.000 0.251 231 N C -2.070 173.480 175.510 0.068 0.000 1.250 231 N CA -1.279 51.639 53.050 -0.221 0.000 0.820 231 N CB 1.054 39.466 38.487 -0.126 0.000 1.156 231 N HN -0.100 nan 8.380 nan 0.000 0.512 232 P HA -0.128 nan 4.420 nan 0.000 0.225 232 P C 1.120 178.498 177.300 0.130 0.000 1.148 232 P CA 0.919 64.106 63.100 0.145 0.000 0.779 232 P CB 0.137 31.890 31.700 0.087 0.000 0.780 233 S N -1.262 114.489 115.700 0.085 0.000 2.481 233 S HA -0.084 4.386 4.470 0.000 0.000 0.231 233 S C 1.674 176.321 174.600 0.078 0.000 0.996 233 S CA 1.406 59.647 58.200 0.067 0.000 0.942 233 S CB -1.742 61.480 63.200 0.036 0.000 0.768 233 S HN 0.316 nan 8.310 nan 0.000 0.520 234 T N -0.366 114.252 114.554 0.108 0.000 3.107 234 T HA 0.335 4.685 4.350 0.000 0.000 0.249 234 T C 1.552 176.303 174.700 0.085 0.000 1.096 234 T CA -0.125 62.024 62.100 0.083 0.000 1.012 234 T CB -0.631 68.276 68.868 0.065 0.000 0.977 234 T HN 0.354 nan 8.240 nan 0.000 0.527 235 L N 1.069 122.370 121.223 0.130 0.000 2.129 235 L HA -0.119 4.221 4.340 0.000 0.000 0.212 235 L C 2.272 179.205 176.870 0.105 0.000 1.087 235 L CA 1.603 56.517 54.840 0.122 0.000 0.757 235 L CB -0.841 41.345 42.059 0.212 0.000 0.896 235 L HN 0.373 nan 8.230 nan 0.000 0.434 236 N N -0.473 118.294 118.700 0.111 0.000 2.512 236 N HA -0.129 4.611 4.740 0.000 0.000 0.183 236 N C 0.864 176.416 175.510 0.070 0.000 1.073 236 N CA 0.446 53.556 53.050 0.100 0.000 0.911 236 N CB 0.084 38.626 38.487 0.091 0.000 0.964 236 N HN 0.291 nan 8.380 nan 0.000 0.447 237 D N 0.036 120.470 120.400 0.056 0.000 2.355 237 D HA 0.003 4.643 4.640 0.000 0.000 0.218 237 D C -0.012 176.323 176.300 0.058 0.000 1.004 237 D CA 0.245 54.275 54.000 0.050 0.000 0.880 237 D CB 0.148 40.968 40.800 0.033 0.000 0.911 237 D HN -0.017 nan 8.370 nan 0.000 0.528 238 V N 2.226 122.168 119.914 0.046 0.000 2.493 238 V HA 0.024 4.144 4.120 0.000 0.000 0.292 238 V C 0.896 177.036 176.094 0.075 0.000 1.016 238 V CA -0.113 62.215 62.300 0.047 0.000 1.097 238 V CB 0.529 32.355 31.823 0.004 0.000 0.947 238 V HN 0.133 nan 8.190 nan 0.000 0.479 239 S N 3.853 119.620 115.700 0.111 0.000 2.687 239 S HA 0.970 5.440 4.470 0.000 0.000 0.283 239 S C 0.082 174.793 174.600 0.184 0.000 1.170 239 S CA -0.044 58.233 58.200 0.129 0.000 1.008 239 S CB 2.097 65.381 63.200 0.141 0.000 1.026 239 S HN 1.407 nan 8.310 nan 0.000 0.541 240 G N -0.003 108.857 108.800 0.099 0.000 2.328 240 G HA2 0.512 4.472 3.960 0.000 0.000 0.295 240 G HA3 0.512 4.472 3.960 0.000 0.000 0.295 240 G C -3.436 171.434 174.900 -0.050 0.000 1.413 240 G CA -0.957 44.140 45.100 -0.005 0.000 0.817 240 G HN 0.660 nan 8.290 nan 0.000 0.546 241 P HA 0.357 nan 4.420 nan 0.000 0.271 241 P C 0.304 177.564 177.300 -0.067 0.000 1.244 241 P CA -0.243 62.807 63.100 -0.084 0.000 0.793 241 P CB 0.475 32.104 31.700 -0.118 0.000 0.984 242 S N 0.291 115.964 115.700 -0.046 0.000 2.586 242 S HA 0.281 4.751 4.470 0.000 0.000 0.274 242 S C 0.424 174.996 174.600 -0.047 0.000 1.281 242 S CA -0.443 57.736 58.200 -0.036 0.000 1.035 242 S CB 0.309 63.497 63.200 -0.019 0.000 0.962 242 S HN 0.550 nan 8.310 nan 0.000 0.512 243 N N -0.412 118.263 118.700 -0.042 0.000 2.776 243 N HA -0.155 4.585 4.740 0.000 0.000 0.249 243 N C -1.147 174.321 175.510 -0.069 0.000 1.111 243 N CA 0.552 53.575 53.050 -0.046 0.000 0.711 243 N CB -1.671 36.794 38.487 -0.036 0.000 1.065 243 N HN 0.772 nan 8.380 nan 0.000 0.556 244 I N 0.329 120.845 120.570 -0.091 0.000 2.392 244 I HA 0.180 4.350 4.170 0.000 0.000 0.295 244 I C 0.707 176.744 176.117 -0.133 0.000 0.985 244 I CA -0.604 60.618 61.300 -0.129 0.000 1.221 244 I CB 1.534 39.428 38.000 -0.177 0.000 1.366 244 I HN 0.168 nan 8.210 nan 0.000 0.467 245 S N 6.331 121.941 115.700 -0.150 0.000 2.673 245 S HA -0.046 4.424 4.470 0.000 0.000 0.308 245 S C -0.176 174.290 174.600 -0.223 0.000 1.246 245 S CA 0.206 58.306 58.200 -0.166 0.000 1.077 245 S CB -0.103 62.983 63.200 -0.191 0.000 0.814 245 S HN 0.532 nan 8.310 nan 0.000 0.503 246 K N 4.774 125.067 120.400 -0.180 0.000 2.358 246 K HA 0.589 4.909 4.320 0.000 0.000 0.260 246 K C -1.515 174.950 176.600 -0.226 0.000 0.956 246 K CA -0.745 55.414 56.287 -0.212 0.000 0.834 246 K CB 1.165 33.597 32.500 -0.113 0.000 1.102 246 K HN 0.466 nan 8.250 nan 0.000 0.431 247 V N 5.174 124.842 119.914 -0.410 0.000 2.604 247 V HA 0.437 4.557 4.120 0.000 0.000 0.305 247 V C -0.808 175.161 176.094 -0.209 0.000 1.043 247 V CA -0.836 61.264 62.300 -0.333 0.000 0.888 247 V CB 1.393 32.728 31.823 -0.813 0.000 0.995 247 V HN 0.628 nan 8.190 nan 0.000 0.429 248 F N 3.097 123.115 119.950 0.112 0.000 2.404 248 F HA 0.326 4.853 4.527 0.000 0.000 0.358 248 F C 0.221 176.261 175.800 0.399 0.000 1.120 248 F CA -0.064 58.091 58.000 0.259 0.000 1.144 248 F CB 0.667 39.787 39.000 0.199 0.000 1.133 248 F HN 0.614 nan 8.300 nan 0.000 0.495 249 W N 5.822 127.380 121.300 0.428 0.000 2.150 249 W HA 0.351 5.011 4.660 0.000 0.000 0.341 249 W C -0.422 176.343 176.519 0.409 0.000 1.276 249 W CA 0.154 57.768 57.345 0.449 0.000 1.238 249 W CB 0.345 30.144 29.460 0.565 0.000 1.128 249 W HN 0.639 nan 8.180 nan 0.000 0.581 250 H N 0.592 119.217 119.070 -0.740 0.000 3.037 250 H HA 0.387 4.943 4.556 0.000 0.000 0.355 250 H C -1.030 173.294 175.328 -1.674 0.000 1.263 250 H CA -1.269 54.188 56.048 -0.984 0.000 1.129 250 H CB 0.675 30.254 29.762 -0.306 0.000 1.861 250 H HN 0.482 nan 8.280 nan 0.000 0.546 251 E N 0.815 120.393 120.200 -1.038 0.000 2.568 251 E HA -0.098 4.252 4.350 0.000 0.000 0.262 251 E C -0.316 176.177 176.600 -0.179 0.000 0.961 251 E CA 0.859 56.976 56.400 -0.472 0.000 0.945 251 E CB -0.025 29.616 29.700 -0.100 0.000 0.924 251 E HN 0.827 nan 8.360 nan 0.000 0.467 252 N N 1.263 119.940 118.700 -0.039 0.000 2.725 252 N HA -0.240 4.500 4.740 0.000 0.000 0.249 252 N C -0.322 175.177 175.510 -0.017 0.000 1.103 252 N CA 0.113 53.174 53.050 0.019 0.000 0.707 252 N CB -0.957 37.551 38.487 0.035 0.000 1.043 252 N HN 0.492 nan 8.380 nan 0.000 0.553 253 H N 1.145 120.052 119.070 -0.273 0.000 3.001 253 H HA 0.042 4.598 4.556 0.000 0.000 0.334 253 H C 1.530 176.863 175.328 0.008 0.000 1.034 253 H CA 1.466 57.325 56.048 -0.315 0.000 1.420 253 H CB 0.899 30.469 29.762 -0.320 0.000 1.405 253 H HN 0.382 nan 8.280 nan 0.000 0.593 254 S N 2.908 118.602 115.700 -0.010 0.000 2.419 254 S HA -0.165 4.305 4.470 0.000 0.000 0.235 254 S C 1.126 175.908 174.600 0.304 0.000 1.019 254 S CA 1.604 59.888 58.200 0.140 0.000 0.982 254 S CB 0.044 63.282 63.200 0.063 0.000 0.789 254 S HN 0.750 nan 8.310 nan 0.000 0.490 255 E N 0.364 120.920 120.200 0.594 0.000 2.501 255 E HA 0.288 4.638 4.350 0.000 0.000 0.200 255 E C 1.156 178.081 176.600 0.542 0.000 1.016 255 E CA 0.080 56.782 56.400 0.502 0.000 0.921 255 E CB 0.422 30.399 29.700 0.462 0.000 1.034 255 E HN 0.626 nan 8.360 nan 0.000 0.468 256 G N 0.352 109.362 108.800 0.351 0.000 3.314 256 G HA2 -0.033 3.927 3.960 0.000 0.000 0.238 256 G HA3 -0.033 3.927 3.960 0.000 0.000 0.238 256 G C 0.600 175.443 174.900 -0.094 0.000 1.184 256 G CA -0.176 44.856 45.100 -0.112 0.000 0.806 256 G HN 0.089 nan 8.290 nan 0.000 0.536 257 N N -0.013 118.719 118.700 0.054 0.000 2.197 257 N HA 0.095 4.835 4.740 0.000 0.000 0.228 257 N C 0.254 175.810 175.510 0.076 0.000 1.212 257 N CA -0.529 52.539 53.050 0.030 0.000 0.883 257 N CB 0.562 39.079 38.487 0.050 0.000 1.107 257 N HN 0.076 nan 8.380 nan 0.000 0.519 271 N N 5.238 123.659 118.700 -0.466 0.000 2.527 271 N HA 0.160 4.900 4.740 0.000 0.000 0.236 271 N C 0.590 175.647 175.510 -0.755 0.000 0.999 271 N CA -0.039 52.760 53.050 -0.419 0.000 0.935 271 N CB 1.252 39.684 38.487 -0.093 0.000 1.132 271 N HN 0.889 nan 8.380 nan 0.000 0.511 272 Q N 1.230 120.547 119.800 -0.806 0.000 2.364 272 Q HA -0.099 4.241 4.340 0.000 0.000 0.209 272 Q C -0.615 175.344 176.000 -0.068 0.000 0.977 272 Q CA 1.182 56.699 55.803 -0.476 0.000 0.885 272 Q CB 0.161 28.848 28.738 -0.085 0.000 0.941 272 Q HN 0.377 nan 8.270 nan 0.000 0.464 273 D N -0.242 120.141 120.400 -0.029 0.000 2.363 273 D HA 0.068 4.708 4.640 0.000 0.000 0.214 273 D C 0.795 177.165 176.300 0.117 0.000 1.093 273 D CA -0.243 53.800 54.000 0.072 0.000 0.837 273 D CB -0.151 40.698 40.800 0.081 0.000 0.948 273 D HN 0.163 nan 8.370 nan 0.000 0.507 274 F N 1.745 121.686 119.950 -0.014 0.000 2.126 274 F HA -0.160 4.367 4.527 0.000 0.000 0.299 274 F C 0.968 176.848 175.800 0.133 0.000 1.096 274 F CA 1.156 59.183 58.000 0.046 0.000 1.255 274 F CB 0.264 39.279 39.000 0.024 0.000 0.997 274 F HN -0.185 nan 8.300 nan 0.000 0.479 278 A N 5.342 127.661 122.820 -0.835 0.000 1.896 278 A HA -0.090 4.230 4.320 0.000 0.000 0.220 278 A C -1.049 176.042 177.584 -0.822 0.000 1.206 278 A CA 2.463 53.986 52.037 -0.856 0.000 0.647 278 A CB -1.869 16.546 19.000 -0.975 0.000 0.828 278 A HN 0.610 nan 8.150 nan 0.000 0.455 279 P HA -0.050 nan 4.420 nan 0.000 0.228 279 P C 0.257 177.293 177.300 -0.440 0.000 1.151 279 P CA 0.901 63.509 63.100 -0.819 0.000 0.770 279 P CB -0.190 31.004 31.700 -0.844 0.000 0.786 280 N N -0.634 117.790 118.700 -0.460 0.000 2.370 280 N HA 0.172 4.912 4.740 0.000 0.000 0.198 280 N C 0.963 176.060 175.510 -0.688 0.000 1.156 280 N CA 0.423 53.254 53.050 -0.365 0.000 0.839 280 N CB 0.266 38.513 38.487 -0.401 0.000 0.989 280 N HN 0.152 nan 8.380 nan 0.000 0.468 281 G N -0.437 107.783 108.800 -0.966 0.000 2.561 281 G HA2 0.554 4.514 3.960 0.000 0.000 0.310 281 G HA3 0.554 4.514 3.960 0.000 0.000 0.310 281 G C -1.709 172.423 174.900 -1.280 0.000 1.292 281 G CA -0.638 43.463 45.100 -1.665 0.000 0.811 281 G HN 0.151 nan 8.290 nan 0.000 0.482 282 E N -1.857 117.451 120.200 -1.485 0.000 2.421 282 E HA 0.291 4.641 4.350 0.000 0.000 0.278 282 E C -1.627 174.582 176.600 -0.653 0.000 1.141 282 E CA -0.985 54.962 56.400 -0.755 0.000 0.880 282 E CB 0.823 30.341 29.700 -0.305 0.000 1.381 282 E HN 0.442 nan 8.360 nan 0.000 0.436 283 I N 2.514 122.951 120.570 -0.222 0.000 2.308 283 I HA 0.176 4.346 4.170 0.000 0.000 0.293 283 I C -1.426 174.620 176.117 -0.118 0.000 1.078 283 I CA -1.865 59.370 61.300 -0.107 0.000 1.292 283 I CB 0.842 38.859 38.000 0.028 0.000 1.423 283 I HN 0.453 nan 8.210 nan 0.000 0.493 284 P HA -0.076 nan 4.420 nan 0.000 0.219 284 P C -0.458 176.802 177.300 -0.067 0.000 1.150 284 P CA 1.279 64.309 63.100 -0.117 0.000 0.814 284 P CB 0.069 31.685 31.700 -0.139 0.000 0.787 285 N N -2.721 115.951 118.700 -0.046 0.000 3.395 285 N HA 0.112 4.852 4.740 0.000 0.000 0.293 285 N C -0.738 174.766 175.510 -0.010 0.000 1.489 285 N CA -0.720 52.315 53.050 -0.025 0.000 0.871 285 N CB -0.605 37.866 38.487 -0.026 0.000 1.649 285 N HN -0.380 nan 8.380 nan 0.000 0.501 286 N N -0.890 117.809 118.700 -0.002 0.000 2.338 286 N HA 0.233 4.973 4.740 0.000 0.000 0.251 286 N C -1.004 174.510 175.510 0.008 0.000 1.199 286 N CA -0.306 52.747 53.050 0.006 0.000 0.879 286 N CB -0.336 38.159 38.487 0.012 0.000 1.159 286 N HN 0.415 nan 8.380 nan 0.000 0.514 287 N N 0.706 119.408 118.700 0.004 0.000 2.444 287 N HA 0.151 4.891 4.740 0.000 0.000 0.255 287 N C 0.422 175.940 175.510 0.014 0.000 1.255 287 N CA -0.056 52.999 53.050 0.008 0.000 0.933 287 N CB 1.175 39.665 38.487 0.004 0.000 1.143 287 N HN 0.122 nan 8.380 nan 0.000 0.453 288 L N 1.093 122.328 121.223 0.019 0.000 2.453 288 L HA 0.054 4.394 4.340 0.000 0.000 0.272 288 L C 0.767 177.655 176.870 0.030 0.000 1.182 288 L CA -0.433 54.422 54.840 0.026 0.000 0.858 288 L CB 0.269 42.347 42.059 0.032 0.000 1.120 288 L HN 0.295 nan 8.230 nan 0.000 0.474 289 L N 4.750 125.994 121.223 0.035 0.000 2.648 289 L HA 0.136 4.476 4.340 0.000 0.000 0.238 289 L C 0.647 177.551 176.870 0.057 0.000 1.316 289 L CA 0.311 55.184 54.840 0.056 0.000 1.241 289 L CB -0.879 41.221 42.059 0.068 0.000 1.499 289 L HN 0.694 nan 8.230 nan 0.000 0.411 290 N N -1.345 117.380 118.700 0.041 0.000 2.200 290 N HA 0.085 4.825 4.740 0.000 0.000 0.224 290 N C -0.204 175.315 175.510 0.015 0.000 1.179 290 N CA -0.385 52.684 53.050 0.032 0.000 0.877 290 N CB -0.113 38.394 38.487 0.032 0.000 1.072 290 N HN 0.406 nan 8.380 nan 0.000 0.519 291 N N -0.159 118.550 118.700 0.015 0.000 2.813 291 N HA 0.272 5.012 4.740 0.000 0.000 0.320 291 N C -0.209 175.294 175.510 -0.010 0.000 1.315 291 N CA -0.829 52.223 53.050 0.003 0.000 0.871 291 N CB -0.063 38.431 38.487 0.011 0.000 1.241 291 N HN -0.087 nan 8.380 nan 0.000 0.602 292 N N -1.642 117.049 118.700 -0.015 0.000 2.398 292 N HA 0.046 4.786 4.740 0.000 0.000 0.188 292 N C -0.263 175.270 175.510 0.038 0.000 1.122 292 N CA -0.067 52.963 53.050 -0.033 0.000 0.866 292 N CB 0.131 38.591 38.487 -0.045 0.000 0.970 292 N HN 0.624 nan 8.380 nan 0.000 0.462 293 S N 0.001 115.745 115.700 0.073 0.000 2.758 293 S HA 0.388 4.858 4.470 0.000 0.000 0.292 293 S C 0.451 175.156 174.600 0.174 0.000 1.131 293 S CA -0.850 57.421 58.200 0.119 0.000 0.997 293 S CB 0.915 64.144 63.200 0.048 0.000 1.111 293 S HN 0.111 nan 8.310 nan 0.000 0.552 294 L N -1.199 120.072 121.223 0.079 0.000 2.741 294 L HA 0.544 4.884 4.340 0.000 0.000 0.237 294 L C 0.253 177.120 176.870 -0.004 0.000 1.178 294 L CA -0.282 54.571 54.840 0.023 0.000 0.973 294 L CB -1.847 40.040 42.059 -0.287 0.000 1.255 294 L HN 0.874 nan 8.230 nan 0.000 0.498 295 N N -1.157 117.545 118.700 0.002 0.000 2.747 295 N HA -0.143 4.597 4.740 0.000 0.000 0.249 295 N C -0.636 174.840 175.510 -0.056 0.000 1.107 295 N CA 0.419 53.460 53.050 -0.016 0.000 0.707 295 N CB -0.811 37.678 38.487 0.003 0.000 1.054 295 N HN 0.283 nan 8.380 nan 0.000 0.555 296 V N 1.535 121.400 119.914 -0.082 0.000 2.487 296 V HA 0.411 4.531 4.120 0.000 0.000 0.298 296 V C 0.617 176.664 176.094 -0.079 0.000 1.028 296 V CA -0.672 61.565 62.300 -0.106 0.000 0.860 296 V CB 1.842 33.566 31.823 -0.166 0.000 0.991 296 V HN 0.114 nan 8.190 nan 0.000 0.427 297 I N 4.837 125.365 120.570 -0.069 0.000 2.683 297 I HA 0.056 4.226 4.170 0.000 0.000 0.286 297 I C 0.865 176.949 176.117 -0.056 0.000 1.175 297 I CA 0.255 61.523 61.300 -0.054 0.000 1.429 297 I CB 0.336 38.306 38.000 -0.050 0.000 1.371 297 I HN 0.616 nan 8.210 nan 0.000 0.569 298 Q N 0.000 119.774 119.800 -0.043 0.000 2.315 298 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 298 Q CA 0.000 55.780 55.803 -0.039 0.000 1.022 298 Q CB 0.000 28.722 28.738 -0.027 0.000 1.108 298 Q HN 0.000 nan 8.270 nan 0.000 0.481