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_L 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 52.986 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 0.691 116.083 115.700 -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 -0.847 0.000 1.047 34 S CB -0.046 62.925 63.200 -0.382 0.000 0.777 34 S HN 0.183 nan 8.310 nan 0.000 0.498 35 P HA 0.329 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 0.623 31.909 31.700 -0.689 0.000 0.955 36 K N 1.033 121.323 120.400 -0.183 0.000 2.057 36 K HA -0.035 4.285 4.320 0.000 0.000 0.206 36 K C 0.561 177.135 176.600 -0.043 0.000 1.050 36 K CA 1.609 57.834 56.287 -0.102 0.000 0.935 36 K CB -0.510 31.940 32.500 -0.083 0.000 0.715 36 K HN 0.688 nan 8.250 nan 0.000 0.439 37 D N -1.037 119.357 120.400 -0.011 0.000 2.585 37 D HA 0.041 4.681 4.640 0.000 0.000 0.254 37 D C 0.124 176.523 176.300 0.164 0.000 1.067 37 D CA -0.821 53.210 54.000 0.052 0.000 1.090 37 D CB -0.057 40.764 40.800 0.035 0.000 1.408 37 D HN -0.137 nan 8.370 nan 0.000 0.554 38 N N -1.225 117.573 118.700 0.163 0.000 2.313 38 N HA -0.012 4.728 4.740 0.000 0.000 0.207 38 N C 0.466 176.048 175.510 0.121 0.000 1.141 38 N CA -0.065 53.104 53.050 0.198 0.000 0.830 38 N CB -0.393 38.127 38.487 0.056 0.000 1.008 38 N HN 0.365 nan 8.380 nan 0.000 0.481 39 T N 0.462 115.116 114.554 0.167 0.000 2.737 39 T HA -0.153 4.197 4.350 0.000 0.000 0.269 39 T C 1.383 176.146 174.700 0.107 0.000 1.040 39 T CA 1.678 63.835 62.100 0.096 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 2.997 124.262 121.300 -0.059 0.000 2.364 40 W HA 0.002 4.662 4.660 0.000 0.000 0.281 40 W C 1.322 177.812 176.519 -0.048 0.000 1.219 40 W CA 0.723 58.024 57.345 -0.072 0.000 1.220 40 W CB -1.073 28.343 29.460 -0.072 0.000 1.127 40 W HN 0.432 nan 8.180 nan 0.000 0.556 41 I N -1.486 118.725 120.570 -0.599 0.000 3.936 41 I HA 0.273 4.443 4.170 0.000 0.000 0.330 41 I C 1.733 177.685 176.117 -0.274 0.000 1.509 41 I CA -0.317 60.648 61.300 -0.559 0.000 1.126 41 I CB -0.282 37.173 38.000 -0.907 0.000 1.115 41 I HN -0.105 nan 8.210 nan 0.000 0.424 42 Q N 1.734 121.438 119.800 -0.159 0.000 2.364 42 Q HA 0.028 4.368 4.340 0.000 0.000 0.207 42 Q C 2.220 178.184 176.000 -0.062 0.000 0.970 42 Q CA 1.403 57.151 55.803 -0.091 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 0.525 123.288 122.820 -0.094 0.000 2.208 43 A HA 0.308 4.628 4.320 0.000 0.000 0.209 43 A C 0.961 178.585 177.584 0.065 0.000 1.161 43 A CA 0.320 52.300 52.037 -0.095 0.000 0.782 43 A CB -0.162 18.685 19.000 -0.256 0.000 0.816 43 A HN 0.311 nan 8.150 nan 0.000 0.477 44 A N 0.065 122.871 122.820 -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 -0.072 0.000 1.032 44 A CA 0.842 52.825 52.037 -0.091 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 1.702 117.349 115.700 -0.089 0.000 2.388 45 S HA 0.076 4.546 4.470 0.000 0.000 0.223 45 S C 0.863 175.372 174.600 -0.152 0.000 1.034 45 S CA 0.392 58.545 58.200 -0.078 0.000 0.963 45 S CB -0.334 62.835 63.200 -0.051 0.000 0.827 45 S HN 0.608 nan 8.310 nan 0.000 0.481 46 L N 3.501 124.546 121.223 -0.297 0.000 2.384 46 L HA 0.159 4.499 4.340 0.000 0.000 0.258 46 L C 1.709 178.129 176.870 -0.751 0.000 1.266 46 L CA -0.100 54.383 54.840 -0.596 0.000 1.162 46 L CB -0.051 41.483 42.059 -0.876 0.000 1.375 46 L HN 0.430 nan 8.230 nan 0.000 0.420 47 T N -2.612 111.716 114.554 -0.377 0.000 2.849 47 T HA -0.206 4.144 4.350 0.000 0.000 0.270 47 T C 1.560 176.160 174.700 -0.165 0.000 1.066 47 T CA 0.819 62.793 62.100 -0.211 0.000 1.130 47 T CB -0.254 68.585 68.868 -0.049 0.000 0.864 47 T HN 0.748 nan 8.240 nan 0.000 0.481 48 W N 1.271 122.553 121.300 -0.031 0.000 2.468 48 W HA 0.291 4.951 4.660 0.000 0.000 0.262 48 W C 0.732 177.228 176.519 -0.039 0.000 1.241 48 W CA -0.628 56.699 57.345 -0.029 0.000 1.232 48 W CB -1.069 28.376 29.460 -0.026 0.000 1.124 48 W HN 0.239 nan 8.180 nan 0.000 0.597 54 S N 1.924 117.770 115.700 0.244 0.000 2.368 54 S HA 0.009 4.479 4.470 0.000 0.000 0.224 54 S C 1.718 176.450 174.600 0.219 0.000 1.029 54 S CA 1.609 59.928 58.200 0.199 0.000 0.988 54 S CB -0.489 62.774 63.200 0.105 0.000 0.838 54 S HN 0.516 nan 8.310 nan 0.000 0.462 55 L N 1.703 123.032 121.223 0.176 0.000 2.046 55 L HA -0.006 4.334 4.340 0.000 0.000 0.208 55 L C 2.019 178.998 176.870 0.182 0.000 1.077 55 L CA 1.541 56.471 54.840 0.150 0.000 0.747 55 L CB -0.847 41.282 42.059 0.117 0.000 0.896 55 L HN 0.297 nan 8.230 nan 0.000 0.432 56 L N -1.314 120.051 121.223 0.237 0.000 2.046 56 L HA -0.226 4.114 4.340 0.000 0.000 0.208 56 L C 2.429 179.512 176.870 0.355 0.000 1.077 56 L CA 1.954 56.953 54.840 0.265 0.000 0.747 56 L CB -1.031 41.166 42.059 0.230 0.000 0.896 56 L HN 0.468 nan 8.230 nan 0.000 0.432 57 Y N -0.310 120.192 120.300 0.338 0.000 2.224 57 Y HA -0.268 4.282 4.550 0.000 0.000 0.289 57 Y C 2.505 178.434 175.900 0.048 0.000 1.146 57 Y CA 1.939 60.120 58.100 0.135 0.000 1.182 57 Y CB -0.041 38.354 38.460 -0.108 0.000 0.983 57 Y HN 0.335 nan 8.280 nan 0.000 0.524 58 Q N -0.433 119.447 119.800 0.135 0.000 2.016 58 Q HA -0.174 4.166 4.340 0.000 0.000 0.200 58 Q C 2.320 178.300 176.000 -0.033 0.000 0.978 58 Q CA 1.267 57.089 55.803 0.033 0.000 0.833 58 Q CB -0.853 27.937 28.738 0.085 0.000 0.895 58 Q HN 0.447 nan 8.270 nan 0.000 0.427 59 L N 0.943 122.182 121.223 0.026 0.000 2.051 59 L HA -0.194 4.146 4.340 0.000 0.000 0.214 59 L C 2.200 179.064 176.870 -0.010 0.000 1.076 59 L CA 1.607 56.461 54.840 0.023 0.000 0.758 59 L CB -0.742 41.358 42.059 0.067 0.000 0.890 59 L HN 0.178 nan 8.230 nan 0.000 0.433 60 I N -2.168 118.395 120.570 -0.013 0.000 2.277 60 I HA -0.230 3.940 4.170 0.000 0.000 0.243 60 I C 2.363 178.383 176.117 -0.161 0.000 1.094 60 I CA 0.998 62.286 61.300 -0.020 0.000 1.393 60 I CB -0.356 37.686 38.000 0.071 0.000 1.078 60 I HN 0.099 nan 8.210 nan 0.000 0.417 61 S N 0.334 115.834 115.700 -0.334 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 -0.204 0.000 1.025 61 S CA 2.052 60.030 58.200 -0.370 0.000 0.993 61 S CB -0.485 62.371 63.200 -0.574 0.000 0.808 61 S HN 0.653 nan 8.310 nan 0.000 0.478 62 T N -0.399 114.065 114.554 -0.151 0.000 3.072 62 T HA 0.068 4.419 4.350 0.000 0.000 0.266 62 T C 1.343 175.972 174.700 -0.118 0.000 1.127 62 T CA 0.543 62.580 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 0.690 121.093 120.500 -0.161 0.000 2.466 63 R HA 0.443 4.783 4.340 0.000 0.000 0.279 63 R C -0.169 176.020 176.300 -0.184 0.000 0.976 63 R CA -0.101 55.864 56.100 -0.225 0.000 1.081 63 R CB -0.058 29.973 30.300 -0.450 0.000 1.215 63 R HN 0.520 nan 8.270 nan 0.000 0.546 64 I N 2.501 122.985 120.570 -0.143 0.000 2.420 64 I HA 0.275 4.445 4.170 0.000 0.000 0.282 64 I C -2.266 173.727 176.117 -0.206 0.000 1.019 64 I CA -2.244 58.985 61.300 -0.120 0.000 1.130 64 I CB 1.862 39.832 38.000 -0.051 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 0.738 177.687 177.300 -0.585 0.000 1.195 65 P CA 0.107 62.870 63.100 -0.561 0.000 0.768 65 P CB 0.734 31.699 31.700 -1.225 0.000 0.838 66 S N 1.735 117.240 115.700 -0.325 0.000 2.420 66 S HA -0.189 4.281 4.470 0.000 0.000 0.237 66 S C 1.398 175.891 174.600 -0.179 0.000 1.023 66 S CA 1.541 59.636 58.200 -0.175 0.000 0.991 66 S CB -0.966 62.212 63.200 -0.037 0.000 0.792 66 S HN 0.670 nan 8.310 nan 0.000 0.488 67 F N 1.151 121.018 119.950 -0.139 0.000 2.407 67 F HA 0.379 4.906 4.527 0.000 0.000 0.299 67 F C 2.136 177.672 175.800 -0.439 0.000 1.097 67 F CA 0.182 58.032 58.000 -0.249 0.000 1.422 67 F CB -0.826 38.020 39.000 -0.257 0.000 1.067 67 F HN 0.133 nan 8.300 nan 0.000 0.539 68 A N -0.511 121.884 122.820 -0.708 0.000 1.898 68 A HA 0.090 4.410 4.320 0.000 0.000 0.214 68 A C 1.530 179.119 177.584 0.009 0.000 1.183 68 A CA 1.115 52.960 52.037 -0.320 0.000 0.622 68 A CB -0.678 18.198 19.000 -0.207 0.000 0.824 68 A HN 0.294 nan 8.150 nan 0.000 0.444 69 S N -0.373 115.263 115.700 -0.107 0.000 2.130 69 S HA 0.459 4.929 4.470 0.000 0.000 0.165 69 S C -2.096 172.428 174.600 -0.127 0.000 1.677 69 S CA -1.355 56.760 58.200 -0.141 0.000 1.227 69 S CB 0.561 63.610 63.200 -0.252 0.000 1.115 69 S HN 0.108 nan 8.310 nan 0.000 0.452 70 P HA -0.081 nan 4.420 nan 0.000 0.216 70 P C 0.313 177.580 177.300 -0.054 0.000 1.157 70 P CA 1.484 64.552 63.100 -0.053 0.000 0.880 70 P CB 0.017 31.702 31.700 -0.025 0.000 0.791 71 N N -1.459 117.204 118.700 -0.062 0.000 2.270 71 N HA 0.317 5.057 4.740 0.000 0.000 0.198 71 N C 0.647 176.120 175.510 -0.061 0.000 1.117 71 N CA 0.501 53.520 53.050 -0.051 0.000 0.845 71 N CB 0.261 38.726 38.487 -0.036 0.000 0.980 71 N HN 0.142 nan 8.380 nan 0.000 0.486 72 G N 0.539 109.283 108.800 -0.093 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 -0.582 174.230 174.900 -0.146 0.000 1.370 72 G CA -0.940 44.106 45.100 -0.089 0.000 0.856 72 G HN 0.122 nan 8.290 nan 0.000 0.538 73 L N 1.476 122.622 121.223 -0.128 0.000 2.453 73 L HA 0.301 4.641 4.340 0.000 0.000 0.272 73 L C 1.315 178.123 176.870 -0.104 0.000 1.182 73 L CA -0.475 54.260 54.840 -0.176 0.000 0.858 73 L CB 0.693 42.672 42.059 -0.133 0.000 1.120 73 L HN 0.766 nan 8.230 nan 0.000 0.474 77 E N 1.495 121.765 120.200 0.117 0.000 2.235 77 E HA 0.267 4.617 4.350 0.000 0.000 0.265 77 E C -0.568 176.135 176.600 0.172 0.000 0.940 77 E CA -0.733 55.724 56.400 0.095 0.000 0.819 77 E CB 1.546 31.294 29.700 0.080 0.000 1.206 77 E HN 0.502 nan 8.360 nan 0.000 0.409 78 Q N -0.756 119.081 119.800 0.060 0.000 2.452 78 Q HA -0.266 4.074 4.340 0.000 0.000 0.248 78 Q C 1.127 176.933 176.000 -0.324 0.000 0.874 78 Q CA 0.967 56.743 55.803 -0.045 0.000 1.208 78 Q CB -2.214 26.554 28.738 0.050 0.000 1.569 78 Q HN 0.846 nan 8.270 nan 0.000 0.579 79 T N -2.198 112.247 114.554 -0.182 0.000 2.881 79 T HA 0.030 4.380 4.350 0.000 0.000 0.270 79 T C 0.780 175.390 174.700 -0.150 0.000 1.068 79 T CA 1.102 63.090 62.100 -0.186 0.000 1.131 79 T CB 0.142 69.017 68.868 0.011 0.000 0.871 79 T HN 0.368 nan 8.240 nan 0.000 0.479 80 I N 1.502 122.009 120.570 -0.105 0.000 2.474 80 I HA 0.311 4.481 4.170 0.000 0.000 0.294 80 I C -0.542 175.536 176.117 -0.064 0.000 1.005 80 I CA -1.092 60.169 61.300 -0.065 0.000 1.113 80 I CB 1.948 39.928 38.000 -0.033 0.000 1.289 80 I HN 0.014 nan 8.210 nan 0.000 0.436 81 D N 3.746 124.115 120.400 -0.052 0.000 2.401 81 D HA 0.030 4.670 4.640 0.000 0.000 0.254 81 D C 1.101 177.386 176.300 -0.024 0.000 1.192 81 D CA 0.216 54.194 54.000 -0.038 0.000 0.885 81 D CB 1.251 42.032 40.800 -0.030 0.000 1.147 81 D HN 0.605 nan 8.370 nan 0.000 0.478 82 S N 3.772 119.460 115.700 -0.019 0.000 2.402 82 S HA -0.147 4.324 4.470 0.000 0.000 0.229 82 S C 1.531 176.125 174.600 -0.010 0.000 1.021 82 S CA 0.305 58.497 58.200 -0.013 0.000 0.974 82 S CB -0.045 63.148 63.200 -0.010 0.000 0.800 82 S HN 0.497 nan 8.310 nan 0.000 0.484 83 N N 1.999 120.693 118.700 -0.010 0.000 2.069 83 N HA -0.102 4.639 4.740 0.000 0.000 0.191 83 N C 2.141 177.646 175.510 -0.009 0.000 1.031 83 N CA 2.245 55.290 53.050 -0.008 0.000 0.852 83 N CB -0.765 37.718 38.487 -0.007 0.000 1.018 83 N HN 0.808 nan 8.380 nan 0.000 0.423 84 T N -3.942 110.605 114.554 -0.011 0.000 3.033 84 T HA 0.299 4.649 4.350 0.000 0.000 0.248 84 T C 1.502 176.195 174.700 -0.011 0.000 1.040 84 T CA 1.263 63.356 62.100 -0.012 0.000 1.133 84 T CB 0.385 69.243 68.868 -0.015 0.000 0.895 84 T HN 0.308 nan 8.240 nan 0.000 0.465 85 G N 0.980 109.773 108.800 -0.011 0.000 2.194 85 G HA2 -0.203 3.757 3.960 0.000 0.000 0.236 85 G HA3 -0.203 3.757 3.960 0.000 0.000 0.236 85 G C -0.003 174.893 174.900 -0.006 0.000 0.987 85 G CA 0.085 45.181 45.100 -0.007 0.000 0.635 85 G HN 0.718 nan 8.290 nan 0.000 0.520 86 Q N 0.087 119.880 119.800 -0.012 0.000 2.317 86 Q HA 0.543 4.883 4.340 0.000 0.000 0.229 86 Q C 0.477 176.469 176.000 -0.012 0.000 0.984 86 Q CA -0.845 54.950 55.803 -0.013 0.000 0.911 86 Q CB 1.018 29.741 28.738 -0.025 0.000 1.217 86 Q HN 0.230 nan 8.270 nan 0.000 0.501 87 I N 1.883 122.454 120.570 0.001 0.000 2.618 87 I HA -0.073 4.097 4.170 0.000 0.000 0.284 87 I C 0.404 176.519 176.117 -0.003 0.000 1.146 87 I CA 0.172 61.485 61.300 0.022 0.000 1.425 87 I CB -0.187 37.877 38.000 0.107 0.000 1.383 87 I HN 0.557 nan 8.210 nan 0.000 0.562 88 Q N 6.382 126.164 119.800 -0.030 0.000 2.307 88 Q HA 0.331 4.671 4.340 0.000 0.000 0.261 88 Q C -0.806 175.210 176.000 0.028 0.000 1.051 88 Q CA 0.494 56.259 55.803 -0.063 0.000 0.911 88 Q CB 0.180 28.769 28.738 -0.248 0.000 1.227 88 Q HN 0.510 nan 8.270 nan 0.000 0.418 89 I N 5.254 125.789 120.570 -0.057 0.000 2.412 89 I HA 0.322 4.492 4.170 0.000 0.000 0.279 89 I C -0.900 175.151 176.117 -0.109 0.000 1.063 89 I CA -0.619 60.506 61.300 -0.290 0.000 1.193 89 I CB 0.382 38.074 38.000 -0.512 0.000 1.370 89 I HN 0.647 nan 8.210 nan 0.000 0.479 90 D N 2.476 122.982 120.400 0.177 0.000 2.583 90 D HA 0.237 4.877 4.640 0.000 0.000 0.248 90 D C 0.309 176.779 176.300 0.284 0.000 1.209 90 D CA -0.792 53.317 54.000 0.182 0.000 0.848 90 D CB 0.549 41.439 40.800 0.150 0.000 1.431 90 D HN -0.063 nan 8.370 nan 0.000 0.436 91 N N 0.278 119.025 118.700 0.078 0.000 2.132 91 N HA -0.211 4.529 4.740 0.000 0.000 0.191 91 N C 1.241 176.765 175.510 0.023 0.000 1.015 91 N CA 1.415 54.418 53.050 -0.077 0.000 0.864 91 N CB -0.163 37.915 38.487 -0.681 0.000 1.006 91 N HN 0.741 nan 8.380 nan 0.000 0.430 92 E N -0.258 119.939 120.200 -0.005 0.000 2.204 92 E HA -0.167 4.183 4.350 0.000 0.000 0.195 92 E C 0.460 176.923 176.600 -0.228 0.000 0.990 92 E CA 1.038 57.373 56.400 -0.107 0.000 0.821 92 E CB 0.029 29.629 29.700 -0.168 0.000 0.750 92 E HN 0.571 nan 8.360 nan 0.000 0.477 93 H N -1.137 118.045 119.070 0.187 0.000 2.594 93 H HA 0.230 4.786 4.556 0.000 0.000 0.279 93 H C -0.084 175.342 175.328 0.163 0.000 1.042 93 H CA -0.301 55.872 56.048 0.209 0.000 1.177 93 H CB 0.381 30.295 29.762 0.253 0.000 1.524 93 H HN -0.121 nan 8.280 nan 0.000 0.537 94 R N 1.839 122.441 120.500 0.170 0.000 2.296 94 R HA 0.223 4.563 4.340 0.000 0.000 0.323 94 R C -0.992 175.209 176.300 -0.165 0.000 1.067 94 R CA -0.079 55.888 56.100 -0.223 0.000 0.946 94 R CB 0.056 30.383 30.300 0.045 0.000 0.991 94 R HN 0.194 nan 8.270 nan 0.000 0.448 95 L N 5.559 126.604 121.223 -0.297 0.000 2.330 95 L HA 0.577 4.917 4.340 0.000 0.000 0.271 95 L C -0.496 176.272 176.870 -0.171 0.000 1.013 95 L CA -1.080 53.682 54.840 -0.130 0.000 0.816 95 L CB 1.655 43.696 42.059 -0.030 0.000 1.287 95 L HN 0.500 nan 8.230 nan 0.000 0.435 96 L N 1.713 122.870 121.223 -0.110 0.000 2.371 96 L HA 0.682 5.022 4.340 0.000 0.000 0.262 96 L C -0.660 176.132 176.870 -0.131 0.000 1.006 96 L CA -0.685 54.062 54.840 -0.156 0.000 0.818 96 L CB 2.457 44.401 42.059 -0.192 0.000 1.354 96 L HN 0.546 nan 8.230 nan 0.000 0.415 97 R N 1.126 121.532 120.500 -0.157 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 0.000 0.000 1.046 97 R CA -0.473 55.559 56.100 -0.113 0.000 0.914 97 R CB 1.299 31.380 30.300 -0.366 0.000 1.191 97 R HN 0.515 nan 8.270 nan 0.000 0.435 98 W N 3.817 125.225 121.300 0.181 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 0.281 0.000 1.220 98 W CA 0.145 57.642 57.345 0.253 0.000 1.210 98 W CB 1.038 30.637 29.460 0.232 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 0.626 0.000 2.837 99 D HA 0.214 4.854 4.640 0.000 0.000 0.220 99 D C 0.677 177.348 176.300 0.619 0.000 1.236 99 D CA -0.532 53.808 54.000 0.565 0.000 0.838 99 D CB 1.844 42.986 40.800 0.569 0.000 1.647 99 D HN 0.289 nan 8.370 nan 0.000 0.486 100 R N 1.346 122.162 120.500 0.528 0.000 2.275 100 R HA 0.116 4.456 4.340 0.000 0.000 0.199 100 R C 0.429 176.988 176.300 0.432 0.000 0.989 100 R CA 0.153 56.545 56.100 0.485 0.000 1.016 100 R CB 0.239 30.777 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 0.342 0.000 2.438 101 R HA 0.168 4.508 4.340 0.000 0.000 0.287 101 R C -2.123 174.059 176.300 -0.195 0.000 1.077 101 R CA -1.470 54.688 56.100 0.097 0.000 1.034 101 R CB 0.349 30.698 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 -1.840 60.709 63.100 -0.918 0.000 0.807 102 P CB 0.704 32.123 31.700 -0.468 0.000 1.094 103 P HA -0.180 nan 4.420 nan 0.000 0.216 103 P C 1.098 177.873 177.300 -0.875 0.000 1.150 103 P CA 1.584 63.847 63.100 -1.394 0.000 0.843 103 P CB -0.327 30.201 31.700 -1.953 0.000 0.787 104 N N -0.726 117.774 118.700 -0.333 0.000 2.364 104 N HA -0.140 4.600 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 1.124 54.246 53.050 0.119 0.000 0.883 104 N CB -0.702 37.855 38.487 0.116 0.000 0.965 104 N HN 0.237 nan 8.380 nan 0.000 0.438 105 D N 0.111 120.388 120.400 -0.205 0.000 2.394 105 D HA 0.037 4.677 4.640 0.000 0.000 0.237 105 D C 1.909 178.017 176.300 -0.320 0.000 1.028 105 D CA 0.209 54.095 54.000 -0.190 0.000 0.937 105 D CB 0.020 40.715 40.800 -0.175 0.000 1.072 105 D HN -0.138 nan 8.370 nan 0.000 0.457 106 I N 0.954 121.214 120.570 -0.517 0.000 2.163 106 I HA -0.218 3.952 4.170 0.000 0.000 0.243 106 I C 2.194 177.961 176.117 -0.584 0.000 1.085 106 I CA 0.921 61.780 61.300 -0.734 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 -0.855 0.000 2.604 107 F HA -0.069 4.458 4.527 0.000 0.000 0.298 107 F C 2.205 177.531 175.800 -0.789 0.000 1.131 107 F CA 0.436 57.811 58.000 -1.042 0.000 1.457 107 F CB -0.966 36.860 39.000 -1.957 0.000 1.095 107 F HN 0.071 nan 8.300 nan 0.000 0.574 108 L N -0.156 120.889 121.223 -0.297 0.000 2.221 108 L HA 0.126 4.466 4.340 0.000 0.000 0.202 108 L C 1.705 178.542 176.870 -0.056 0.000 1.074 108 L CA 1.579 56.429 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 -0.208 118.408 118.700 -0.140 0.000 2.294 109 N HA 0.243 4.983 4.740 0.000 0.000 0.186 109 N C 0.941 176.335 175.510 -0.193 0.000 1.107 109 N CA 0.849 53.820 53.050 -0.131 0.000 0.884 109 N CB 0.701 39.122 38.487 -0.111 0.000 1.030 109 N HN 0.427 nan 8.380 nan 0.000 0.482 110 G N 1.304 109.904 108.800 -0.334 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 -1.045 173.517 174.900 -0.564 0.000 1.312 110 G CA -0.595 44.240 45.100 -0.442 0.000 0.896 110 G HN 0.135 nan 8.290 nan 0.000 0.574 111 F N 0.740 120.605 119.950 -0.141 0.000 2.313 111 F HA 0.604 5.131 4.527 0.000 0.000 0.369 111 F C 1.022 176.772 175.800 -0.084 0.000 1.109 111 F CA -0.628 57.296 58.000 -0.127 0.000 1.132 111 F CB 0.903 39.820 39.000 -0.138 0.000 1.291 111 F HN 0.368 nan 8.300 nan 0.000 0.496 112 I N 5.497 126.117 120.570 0.083 0.000 2.396 112 I HA 0.311 4.481 4.170 0.000 0.000 0.292 112 I C -2.044 174.105 176.117 0.054 0.000 0.999 112 I CA -2.029 59.295 61.300 0.039 0.000 1.310 112 I CB 1.205 39.215 38.000 0.017 0.000 1.404 112 I HN 0.288 nan 8.210 nan 0.000 0.496 113 P HA 0.222 nan 4.420 nan 0.000 0.272 113 P C 0.158 177.466 177.300 0.014 0.000 1.240 113 P CA -0.398 62.700 63.100 -0.003 0.000 0.791 113 P CB 0.600 32.251 31.700 -0.081 0.000 0.978 114 R N -0.107 120.403 120.500 0.017 0.000 2.120 114 R HA 0.006 4.346 4.340 0.000 0.000 0.234 114 R C 0.132 176.446 176.300 0.022 0.000 1.123 114 R CA 0.864 56.980 56.100 0.027 0.000 0.975 114 R CB -0.371 29.950 30.300 0.035 0.000 0.866 114 R HN 0.274 nan 8.270 nan 0.000 0.446 115 V N 1.014 120.929 119.914 0.002 0.000 2.370 115 V HA 0.107 4.227 4.120 0.000 0.000 0.283 115 V C 0.819 176.936 176.094 0.039 0.000 1.023 115 V CA -0.157 62.152 62.300 0.016 0.000 0.857 115 V CB 1.602 33.423 31.823 -0.003 0.000 0.985 115 V HN 0.338 nan 8.190 nan 0.000 0.443 116 T N -0.324 114.280 114.554 0.085 0.000 3.003 116 T HA 0.119 4.469 4.350 0.000 0.000 0.261 116 T C 0.516 175.371 174.700 0.259 0.000 1.003 116 T CA -0.327 61.869 62.100 0.161 0.000 0.917 116 T CB -0.073 68.867 68.868 0.119 0.000 1.084 116 T HN 0.629 nan 8.240 nan 0.000 0.522 117 N N 1.512 120.298 118.700 0.144 0.000 2.509 117 N HA 0.160 4.900 4.740 0.000 0.000 0.287 117 N C -0.599 174.887 175.510 -0.040 0.000 1.121 117 N CA -0.592 52.473 53.050 0.025 0.000 0.977 117 N CB 1.490 39.964 38.487 -0.023 0.000 1.167 117 N HN 0.335 nan 8.380 nan 0.000 0.476 118 Q N 0.692 120.254 119.800 -0.398 0.000 2.313 118 Q HA 0.064 4.404 4.340 0.000 0.000 0.266 118 Q C -1.055 174.839 176.000 -0.177 0.000 0.989 118 Q CA 0.077 55.573 55.803 -0.512 0.000 0.890 118 Q CB 0.347 28.535 28.738 -0.916 0.000 1.200 118 Q HN 0.646 nan 8.270 nan 0.000 0.396 119 N N 4.851 123.523 118.700 -0.047 0.000 2.747 119 N HA 0.103 4.843 4.740 0.000 0.000 0.262 119 N C -0.971 174.555 175.510 0.026 0.000 1.261 119 N CA -0.175 52.867 53.050 -0.013 0.000 0.809 119 N CB 0.700 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 0.979 122.211 121.223 0.016 0.000 2.682 120 L HA 0.207 4.547 4.340 0.000 0.000 0.240 120 L C 0.447 177.335 176.870 0.030 0.000 1.178 120 L CA 0.204 55.066 54.840 0.037 0.000 0.970 120 L CB -0.351 41.728 42.059 0.033 0.000 1.179 120 L HN 0.255 nan 8.230 nan 0.000 0.435 121 S N 0.607 116.323 115.700 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 1.218 64.430 63.200 0.021 0.000 1.018 121 S HN 0.030 nan 8.310 nan 0.000 0.532 122 P HA 0.055 nan 4.420 nan 0.000 0.269 122 P C 0.487 177.821 177.300 0.055 0.000 1.461 122 P CA -0.037 63.081 63.100 0.030 0.000 0.809 122 P CB -0.941 30.767 31.700 0.014 0.000 1.503 123 V N -2.193 117.757 119.914 0.061 0.000 3.923 123 V HA 0.024 4.144 4.120 0.000 0.000 0.292 123 V C 1.746 177.913 176.094 0.122 0.000 1.070 123 V CA 0.230 62.576 62.300 0.077 0.000 1.103 123 V CB -0.080 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 0.144 120.422 120.200 0.129 0.000 2.338 124 E HA -0.136 4.214 4.350 0.000 0.000 0.197 124 E C 1.691 178.393 176.600 0.171 0.000 1.007 124 E CA 1.176 57.681 56.400 0.175 0.000 0.849 124 E CB -0.454 29.314 29.700 0.114 0.000 0.774 124 E HN 0.839 nan 8.360 nan 0.000 0.506 125 D N 0.161 120.619 120.400 0.096 0.000 2.149 125 D HA -0.155 4.485 4.640 0.000 0.000 0.194 125 D C 1.788 178.070 176.300 -0.030 0.000 1.001 125 D CA 2.177 56.192 54.000 0.025 0.000 0.849 125 D CB -0.359 40.445 40.800 0.006 0.000 0.939 125 D HN 0.334 nan 8.370 nan 0.000 0.449 126 T N -3.700 110.898 114.554 0.075 0.000 3.092 126 T HA 0.047 4.397 4.350 0.000 0.000 0.258 126 T C 0.533 175.491 174.700 0.429 0.000 1.031 126 T CA -0.455 61.728 62.100 0.139 0.000 0.925 126 T CB -0.596 68.327 68.868 0.093 0.000 1.036 126 T HN 0.218 nan 8.240 nan 0.000 0.544 127 H N 1.642 120.887 119.070 0.292 0.000 3.330 127 H HA 0.288 4.844 4.556 0.000 0.000 0.260 127 H C 1.373 176.879 175.328 0.297 0.000 1.439 127 H CA -0.823 55.373 56.048 0.245 0.000 1.540 127 H CB 0.082 29.936 29.762 0.155 0.000 1.698 127 H HN 0.077 nan 8.280 nan 0.000 0.516 128 L N 4.103 125.569 121.223 0.405 0.000 2.013 128 L HA -0.232 4.109 4.340 0.000 0.000 0.212 128 L C 1.628 178.578 176.870 0.133 0.000 1.073 128 L CA 1.692 56.552 54.840 0.033 0.000 0.753 128 L CB -0.433 41.529 42.059 -0.162 0.000 0.890 128 L HN 0.680 nan 8.230 nan 0.000 0.432 129 L N -0.792 120.564 121.223 0.222 0.000 2.056 129 L HA -0.197 4.143 4.340 0.000 0.000 0.207 129 L C 2.247 179.102 176.870 -0.025 0.000 1.078 129 L CA 1.119 55.971 54.840 0.019 0.000 0.749 129 L CB -0.613 41.456 42.059 0.018 0.000 0.901 129 L HN 0.349 nan 8.230 nan 0.000 0.433 130 N N -0.762 117.874 118.700 -0.107 0.000 2.223 130 N HA -0.238 4.502 4.740 0.000 0.000 0.185 130 N C 1.634 177.122 175.510 -0.037 0.000 1.016 130 N CA 1.110 54.012 53.050 -0.247 0.000 0.863 130 N CB -0.251 37.856 38.487 -0.632 0.000 0.983 130 N HN 0.400 nan 8.380 nan 0.000 0.429 131 Y N 0.788 121.080 120.300 -0.013 0.000 2.263 131 Y HA 0.045 4.595 4.550 0.000 0.000 0.292 131 Y C 1.852 177.779 175.900 0.045 0.000 1.130 131 Y CA 1.168 59.290 58.100 0.036 0.000 1.179 131 Y CB -0.278 38.285 38.460 0.171 0.000 0.998 131 Y HN -0.040 nan 8.280 nan 0.000 0.532 132 L N 0.056 121.182 121.223 -0.161 0.000 2.156 132 L HA -0.079 4.261 4.340 0.000 0.000 0.208 132 L C 2.706 179.669 176.870 0.156 0.000 1.095 132 L CA 1.407 56.158 54.840 -0.147 0.000 0.770 132 L CB -0.423 41.590 42.059 -0.075 0.000 0.914 132 L HN 0.125 nan 8.230 nan 0.000 0.439 133 R N -0.281 120.281 120.500 0.104 0.000 2.127 133 R HA -0.090 4.250 4.340 0.000 0.000 0.217 133 R C 2.079 178.636 176.300 0.429 0.000 1.074 133 R CA 1.668 57.923 56.100 0.259 0.000 0.991 133 R CB 0.147 30.448 30.300 0.003 0.000 0.895 133 R HN 0.415 nan 8.270 nan 0.000 0.450 134 T N -3.849 110.765 114.554 0.100 0.000 2.959 134 T HA 0.108 4.458 4.350 0.000 0.000 0.254 134 T C 0.427 174.739 174.700 -0.646 0.000 1.003 134 T CA 0.270 62.303 62.100 -0.112 0.000 0.950 134 T CB 0.257 69.073 68.868 -0.086 0.000 1.090 134 T HN 0.279 nan 8.240 nan 0.000 0.503 135 N N 1.543 119.829 118.700 -0.690 0.000 2.818 135 N HA -0.161 4.579 4.740 0.000 0.000 0.250 135 N C -0.144 175.198 175.510 -0.280 0.000 1.108 135 N CA 0.765 53.370 53.050 -0.741 0.000 0.745 135 N CB -1.828 35.868 38.487 -1.318 0.000 1.104 135 N HN 0.874 nan 8.380 nan 0.000 0.557 136 S N -0.887 114.744 115.700 -0.115 0.000 2.573 136 S HA 0.467 4.937 4.470 0.000 0.000 0.277 136 S C -2.323 172.354 174.600 0.129 0.000 1.346 136 S CA -0.981 57.221 58.200 0.003 0.000 1.034 136 S CB 0.889 64.100 63.200 0.018 0.000 0.879 136 S HN 0.149 nan 8.310 nan 0.000 0.528 137 P HA 0.241 nan 4.420 nan 0.000 0.268 137 P C -0.239 177.121 177.300 0.101 0.000 1.204 137 P CA 0.013 63.169 63.100 0.094 0.000 0.768 137 P CB 0.719 32.448 31.700 0.049 0.000 0.842 138 S N 1.666 117.400 115.700 0.056 0.000 2.727 138 S HA 0.405 4.875 4.470 0.000 0.000 0.278 138 S C 0.662 175.130 174.600 -0.221 0.000 1.186 138 S CA -0.759 57.404 58.200 -0.062 0.000 0.836 138 S CB 0.261 63.476 63.200 0.025 0.000 1.186 138 S HN 0.340 nan 8.310 nan 0.000 0.499 139 I N -1.343 118.936 120.570 -0.484 0.000 3.684 139 I HA 0.441 4.611 4.170 0.000 0.000 0.304 139 I C -0.748 175.014 176.117 -0.592 0.000 1.278 139 I CA -0.230 60.769 61.300 -0.502 0.000 1.272 139 I CB -0.498 37.178 38.000 -0.539 0.000 1.029 139 I HN 0.278 nan 8.210 nan 0.000 0.458 140 F N 1.379 121.129 119.950 -0.334 0.000 2.379 140 F HA 0.592 5.119 4.527 0.000 0.000 0.332 140 F C 0.206 175.820 175.800 -0.310 0.000 1.096 140 F CA -0.925 56.827 58.000 -0.413 0.000 1.105 140 F CB 1.206 39.723 39.000 -0.804 0.000 1.189 140 F HN -0.331 nan 8.300 nan 0.000 0.515 141 V N 1.939 121.915 119.914 0.104 0.000 2.531 141 V HA 0.382 4.502 4.120 0.000 0.000 0.301 141 V C -0.329 175.893 176.094 0.213 0.000 1.034 141 V CA -0.820 61.552 62.300 0.121 0.000 0.865 141 V CB 1.707 33.573 31.823 0.071 0.000 0.995 141 V HN 0.822 nan 8.190 nan 0.000 0.424 142 S N 3.020 118.838 115.700 0.196 0.000 2.610 142 S HA 0.798 5.268 4.470 0.000 0.000 0.273 142 S C 0.216 174.838 174.600 0.037 0.000 1.274 142 S CA -0.452 57.845 58.200 0.162 0.000 1.023 142 S CB 1.578 64.863 63.200 0.141 0.000 0.962 142 S HN 1.027 nan 8.310 nan 0.000 0.523 143 T N -1.308 113.287 114.554 0.067 0.000 2.843 143 T HA 0.706 5.056 4.350 0.000 0.000 0.302 143 T C -0.691 174.013 174.700 0.006 0.000 1.232 143 T CA -0.762 61.351 62.100 0.021 0.000 1.009 143 T CB 1.785 70.709 68.868 0.093 0.000 1.254 143 T HN 0.473 nan 8.240 nan 0.000 0.504 144 T N 0.077 114.633 114.554 0.003 0.000 2.906 144 T HA 0.566 4.916 4.350 0.000 0.000 0.295 144 T C -0.694 174.028 174.700 0.036 0.000 1.061 144 T CA -0.851 61.251 62.100 0.002 0.000 1.000 144 T CB 1.172 70.053 68.868 0.022 0.000 1.103 144 T HN 0.727 nan 8.240 nan 0.000 0.486 145 R N 1.886 122.413 120.500 0.045 0.000 2.490 145 R HA 0.584 4.924 4.340 0.000 0.000 0.280 145 R C 0.410 176.742 176.300 0.053 0.000 1.077 145 R CA -0.542 55.589 56.100 0.051 0.000 1.065 145 R CB 0.540 30.875 30.300 0.058 0.000 1.003 145 R HN 0.714 nan 8.270 nan 0.000 0.470 146 A N 3.374 126.222 122.820 0.045 0.000 2.445 146 A HA 0.160 4.480 4.320 0.000 0.000 0.242 146 A C -0.002 177.553 177.584 -0.049 0.000 1.075 146 A CA -0.033 51.996 52.037 -0.014 0.000 0.777 146 A CB 0.350 19.380 19.000 0.051 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 -1.716 174.274 176.300 -0.516 0.000 0.962 147 R CA -0.240 55.744 56.100 -0.192 0.000 0.882 147 R CB 1.494 31.758 30.300 -0.060 0.000 1.143 147 R HN 0.750 nan 8.270 nan 0.000 0.452 148 Y N 0.733 121.064 120.300 0.052 0.000 2.545 148 Y HA 0.239 4.789 4.550 0.000 0.000 0.348 148 Y C 0.383 176.309 175.900 0.043 0.000 1.002 148 Y CA -1.136 56.994 58.100 0.050 0.000 1.039 148 Y CB 1.449 39.938 38.460 0.048 0.000 1.271 148 Y HN 0.671 nan 8.280 nan 0.000 0.467 149 N N -0.004 118.805 118.700 0.182 0.000 2.431 149 N HA 0.092 4.832 4.740 0.000 0.000 0.289 149 N C 0.141 175.722 175.510 0.118 0.000 1.277 149 N CA -0.343 52.776 53.050 0.116 0.000 0.972 149 N CB 0.243 38.779 38.487 0.081 0.000 1.143 149 N HN 0.532 nan 8.380 nan 0.000 0.578 150 N N -0.697 118.051 118.700 0.079 0.000 2.453 150 N HA -0.001 4.739 4.740 0.000 0.000 0.183 150 N C 1.086 176.631 175.510 0.058 0.000 1.041 150 N CA 0.536 53.624 53.050 0.063 0.000 0.900 150 N CB -0.218 38.297 38.487 0.047 0.000 0.961 150 N HN 0.501 nan 8.380 nan 0.000 0.443 151 L N -0.445 120.817 121.223 0.066 0.000 2.591 151 L HA 0.187 4.527 4.340 0.000 0.000 0.228 151 L C 1.116 178.028 176.870 0.070 0.000 1.133 151 L CA 0.072 54.948 54.840 0.059 0.000 0.880 151 L CB -0.328 41.766 42.059 0.058 0.000 1.033 151 L HN 0.131 nan 8.230 nan 0.000 0.450 152 G N 0.753 109.611 108.800 0.097 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 0.127 175.158 174.900 0.219 0.000 0.991 152 G CA -0.107 45.051 45.100 0.097 0.000 0.689 152 G HN 0.245 nan 8.290 nan 0.000 0.522 153 L N 0.184 121.551 121.223 0.241 0.000 2.334 153 L HA 0.460 4.800 4.340 0.000 0.000 0.277 153 L C 0.935 177.970 176.870 0.275 0.000 1.075 153 L CA -0.747 54.240 54.840 0.245 0.000 0.804 153 L CB 1.330 43.469 42.059 0.133 0.000 1.174 153 L HN 0.268 nan 8.230 nan 0.000 0.438 154 E N 3.395 123.708 120.200 0.187 0.000 2.376 154 E HA 0.255 4.605 4.350 0.000 0.000 0.266 154 E C -0.754 175.794 176.600 -0.088 0.000 1.009 154 E CA -0.210 56.093 56.400 -0.163 0.000 0.902 154 E CB 0.790 30.395 29.700 -0.159 0.000 0.972 154 E HN 0.444 nan 8.360 nan 0.000 0.439 155 I N -0.077 120.405 120.570 -0.148 0.000 3.067 155 I HA 0.432 4.602 4.170 0.000 0.000 0.312 155 I C -0.136 175.957 176.117 -0.042 0.000 1.073 155 I CA -1.152 60.117 61.300 -0.051 0.000 1.016 155 I CB 1.767 39.756 38.000 -0.018 0.000 1.227 155 I HN 0.197 nan 8.210 nan 0.000 0.456 156 T N 4.188 118.744 114.554 0.003 0.000 2.866 156 T HA 0.138 4.488 4.350 0.000 0.000 0.293 156 T C -2.128 172.603 174.700 0.051 0.000 1.005 156 T CA -0.187 61.933 62.100 0.034 0.000 1.162 156 T CB -0.436 68.441 68.868 0.016 0.000 0.968 156 T HN 0.509 nan 8.240 nan 0.000 0.530 157 P HA 0.183 nan 4.420 nan 0.000 0.284 157 P C -0.486 176.953 177.300 0.231 0.000 1.292 157 P CA -1.109 62.099 63.100 0.179 0.000 0.800 157 P CB 0.700 32.544 31.700 0.240 0.000 1.188 158 W N 1.040 122.394 121.300 0.091 0.000 2.347 158 W HA 0.171 4.831 4.660 0.000 0.000 0.333 158 W C -0.854 175.704 176.519 0.064 0.000 1.383 158 W CA 1.201 58.564 57.345 0.029 0.000 1.283 158 W CB 0.001 29.473 29.460 0.020 0.000 1.253 158 W HN 0.164 nan 8.180 nan 0.000 0.563 159 T N 8.536 122.659 114.554 -0.718 0.000 2.876 159 T HA 0.348 4.698 4.350 0.000 0.000 0.289 159 T C -2.538 171.242 174.700 -1.532 0.000 1.014 159 T CA -1.397 60.095 62.100 -1.013 0.000 0.986 159 T CB 1.738 70.204 68.868 -0.671 0.000 1.021 159 T HN 0.130 nan 8.240 nan 0.000 0.458 160 P HA 0.229 nan 4.420 nan 0.000 0.271 160 P C 0.381 177.248 177.300 -0.722 0.000 1.218 160 P CA -0.121 62.361 63.100 -1.029 0.000 0.780 160 P CB 0.466 31.803 31.700 -0.604 0.000 0.901 161 H N 0.175 118.955 119.070 -0.484 0.000 2.421 161 H HA -0.109 4.447 4.556 0.000 0.000 0.298 161 H C 1.641 176.822 175.328 -0.246 0.000 1.087 161 H CA 1.636 57.483 56.048 -0.335 0.000 1.330 161 H CB 0.056 29.677 29.762 -0.235 0.000 1.388 161 H HN 0.427 nan 8.280 nan 0.000 0.526 162 S N 0.095 115.746 115.700 -0.081 0.000 2.631 162 S HA 0.220 4.690 4.470 0.000 0.000 0.217 162 S C 2.075 176.604 174.600 -0.119 0.000 0.958 162 S CA 0.137 58.308 58.200 -0.049 0.000 0.920 162 S CB 0.284 63.512 63.200 0.047 0.000 0.776 162 S HN 0.431 nan 8.310 nan 0.000 0.517 163 A N 2.813 125.473 122.820 -0.268 0.000 1.986 163 A HA -0.154 4.166 4.320 0.000 0.000 0.220 163 A C 1.972 179.427 177.584 -0.215 0.000 1.171 163 A CA 1.727 53.556 52.037 -0.348 0.000 0.640 163 A CB -0.980 17.590 19.000 -0.717 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 -0.162 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 -0.132 52.862 53.050 -0.094 0.000 0.878 164 N CB 0.004 38.438 38.487 -0.088 0.000 0.972 164 N HN 0.587 nan 8.380 nan 0.000 0.456 165 N N 0.832 119.511 118.700 -0.036 0.000 2.419 165 N HA 0.237 4.977 4.740 0.000 0.000 0.277 165 N C -0.506 175.008 175.510 0.007 0.000 1.006 165 N CA -0.529 52.515 53.050 -0.010 0.000 0.923 165 N CB 1.044 39.527 38.487 -0.006 0.000 1.140 165 N HN 0.090 nan 8.380 nan 0.000 0.488 166 N N 0.298 119.001 118.700 0.004 0.000 1.220 166 N HA -0.261 4.479 4.740 0.000 0.000 0.114 166 N C -1.018 174.488 175.510 -0.006 0.000 0.835 166 N CA 0.895 53.938 53.050 -0.012 0.000 0.863 166 N CB -0.473 38.009 38.487 -0.009 0.000 0.992 166 N HN 0.394 nan 8.380 nan 0.000 0.632 167 I N 0.968 121.521 120.570 -0.028 0.000 2.339 167 I HA 0.571 4.741 4.170 0.000 0.000 0.290 167 I C -0.429 175.706 176.117 0.030 0.000 0.994 167 I CA -0.353 60.927 61.300 -0.033 0.000 1.191 167 I CB 1.014 38.943 38.000 -0.118 0.000 1.343 167 I HN 0.322 nan 8.210 nan 0.000 0.458 168 I N 5.704 126.289 120.570 0.026 0.000 2.894 168 I HA 0.455 4.625 4.170 0.000 0.000 0.302 168 I C -1.536 174.607 176.117 0.043 0.000 1.188 168 I CA -0.556 60.839 61.300 0.159 0.000 1.014 168 I CB 2.528 40.694 38.000 0.276 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 -0.152 175.805 175.900 0.095 0.000 1.021 169 Y CA -0.676 57.512 58.100 0.145 0.000 1.079 169 Y CB 1.614 39.977 38.460 -0.161 0.000 1.226 169 Y HN 0.334 nan 8.280 nan 0.000 0.460 170 R N 3.064 123.541 120.500 -0.039 0.000 2.310 170 R HA 0.351 4.691 4.340 0.000 0.000 0.316 170 R C -1.779 174.292 176.300 -0.382 0.000 1.004 170 R CA -0.583 55.255 56.100 -0.437 0.000 0.900 170 R CB 0.337 30.199 30.300 -0.729 0.000 1.152 170 R HN 0.714 nan 8.270 nan 0.000 0.513 171 Y N 1.485 121.717 120.300 -0.113 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 -0.139 0.000 1.172 171 Y CA 0.032 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 4.145 124.343 120.200 -0.004 0.000 2.133 172 E HA 0.515 4.865 4.350 0.000 0.000 0.274 172 E C -1.495 175.041 176.600 -0.107 0.000 0.930 172 E CA -0.371 55.939 56.400 -0.149 0.000 0.770 172 E CB 0.646 30.222 29.700 -0.206 0.000 1.104 172 E HN 0.615 nan 8.360 nan 0.000 0.403 173 I N 3.928 124.363 120.570 -0.225 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 -0.368 0.000 1.059 173 I CA -0.868 60.359 61.300 -0.122 0.000 1.055 173 I CB 1.599 39.568 38.000 -0.051 0.000 1.243 173 I HN 0.478 nan 8.210 nan 0.000 0.425 174 F N 4.211 124.315 119.950 0.257 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 0.413 0.000 1.311 174 F HN 0.440 nan 8.300 nan 0.000 0.477 175 A N 4.009 126.939 122.820 0.183 0.000 2.469 175 A HA 0.974 5.294 4.320 0.000 0.000 0.299 175 A C -2.974 174.545 177.584 -0.109 0.000 1.098 175 A CA -1.908 50.000 52.037 -0.216 0.000 0.737 175 A CB 2.082 20.867 19.000 -0.358 0.000 1.312 175 A HN 0.275 nan 8.150 nan 0.000 0.414 176 P HA 0.486 nan 4.420 nan 0.000 0.282 176 P C 0.676 177.993 177.300 0.027 0.000 1.249 176 P CA 1.372 64.401 63.100 -0.118 0.000 0.806 176 P CB 1.193 32.778 31.700 -0.191 0.000 0.984 177 G N 1.207 110.039 108.800 0.054 0.000 2.553 177 G HA2 0.302 4.262 3.960 0.000 0.000 0.242 177 G HA3 0.302 4.262 3.960 0.000 0.000 0.242 177 G C -0.039 174.799 174.900 -0.105 0.000 1.277 177 G CA 0.383 45.507 45.100 0.040 0.000 0.910 177 G HN 1.251 nan 8.290 nan 0.000 0.576 178 G N -1.946 106.647 108.800 -0.345 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 -0.433 174.298 174.900 -0.281 0.000 1.181 178 G CA -0.016 44.573 45.100 -0.853 0.000 0.762 178 G HN 1.591 nan 8.290 nan 0.000 0.641 179 I N 1.462 121.907 120.570 -0.208 0.000 2.342 179 I HA 0.209 4.379 4.170 0.000 0.000 0.291 179 I C 0.133 176.220 176.117 -0.050 0.000 1.010 179 I CA -0.506 60.767 61.300 -0.044 0.000 1.308 179 I CB 1.500 39.511 38.000 0.018 0.000 1.400 179 I HN 0.494 nan 8.210 nan 0.000 0.488 180 D N 7.617 128.026 120.400 0.014 0.000 2.402 180 D HA 0.088 4.728 4.640 0.000 0.000 0.235 180 D C 1.150 177.471 176.300 0.034 0.000 1.226 180 D CA -0.221 53.809 54.000 0.049 0.000 0.918 180 D CB 0.788 41.678 40.800 0.151 0.000 1.043 180 D HN 0.313 nan 8.370 nan 0.000 0.506 181 I N 3.495 124.095 120.570 0.051 0.000 2.127 181 I HA -0.287 3.883 4.170 0.000 0.000 0.241 181 I C 1.766 177.976 176.117 0.156 0.000 1.075 181 I CA 0.907 62.288 61.300 0.135 0.000 1.334 181 I CB -0.956 37.134 38.000 0.150 0.000 1.040 181 I HN 0.389 nan 8.210 nan 0.000 0.405 182 N N 1.128 119.877 118.700 0.083 0.000 2.289 182 N HA -0.091 4.649 4.740 0.000 0.000 0.184 182 N C 1.678 177.194 175.510 0.010 0.000 1.016 182 N CA 1.411 54.499 53.050 0.064 0.000 0.872 182 N CB -0.223 38.282 38.487 0.029 0.000 0.973 182 N HN 0.402 nan 8.380 nan 0.000 0.433 183 A N -0.753 122.034 122.820 -0.054 0.000 2.218 183 A HA 0.178 4.498 4.320 0.000 0.000 0.209 183 A C 1.927 179.417 177.584 -0.157 0.000 1.168 183 A CA 0.408 52.345 52.037 -0.166 0.000 0.804 183 A CB 0.071 18.845 19.000 -0.378 0.000 0.834 183 A HN 0.156 nan 8.150 nan 0.000 0.482 184 S N -0.988 114.601 115.700 -0.185 0.000 2.503 184 S HA 0.372 4.842 4.470 0.000 0.000 0.215 184 S C -0.250 173.914 174.600 -0.727 0.000 1.003 184 S CA 0.070 57.991 58.200 -0.465 0.000 0.910 184 S CB -0.050 62.736 63.200 -0.689 0.000 0.790 184 S HN 0.418 nan 8.310 nan 0.000 0.514 185 F N 1.261 121.196 119.950 -0.025 0.000 2.563 185 F HA 0.460 4.987 4.527 0.000 0.000 0.316 185 F C 0.330 176.134 175.800 0.005 0.000 1.076 185 F CA -1.242 56.748 58.000 -0.016 0.000 0.921 185 F CB 1.148 40.141 39.000 -0.012 0.000 1.209 185 F HN -0.287 nan 8.300 nan 0.000 0.462 186 S N 2.183 118.028 115.700 0.242 0.000 2.533 186 S HA 0.114 4.584 4.470 0.000 0.000 0.282 186 S C 1.409 176.127 174.600 0.196 0.000 1.304 186 S CA -0.571 57.748 58.200 0.197 0.000 1.063 186 S CB 0.639 64.005 63.200 0.277 0.000 0.881 186 S HN 0.611 nan 8.310 nan 0.000 0.493 187 R N 2.429 122.997 120.500 0.113 0.000 2.178 187 R HA -0.202 4.138 4.340 0.000 0.000 0.257 187 R C 0.750 177.057 176.300 0.012 0.000 1.163 187 R CA 1.518 57.651 56.100 0.056 0.000 0.981 187 R CB -0.319 30.000 30.300 0.031 0.000 0.878 187 R HN 0.529 nan 8.270 nan 0.000 0.454 188 N N -0.404 118.308 118.700 0.020 0.000 2.383 188 N HA -0.014 4.726 4.740 0.000 0.000 0.192 188 N C 0.072 175.343 175.510 -0.398 0.000 1.141 188 N CA 0.687 53.649 53.050 -0.147 0.000 0.851 188 N CB 0.392 38.790 38.487 -0.149 0.000 0.976 188 N HN 0.400 nan 8.380 nan 0.000 0.465 189 H N -2.166 116.907 119.070 0.004 0.000 3.398 189 H HA 0.234 4.790 4.556 0.000 0.000 0.260 189 H C -0.318 174.904 175.328 -0.176 0.000 1.189 189 H CA -0.388 55.644 56.048 -0.026 0.000 1.145 189 H CB 0.381 30.187 29.762 0.074 0.000 1.599 189 H HN -0.044 nan 8.280 nan 0.000 0.615 190 N N 2.036 120.687 118.700 -0.082 0.000 2.437 190 N HA 0.094 4.834 4.740 0.000 0.000 0.243 190 N C -1.871 173.450 175.510 -0.315 0.000 1.041 190 N CA -2.203 50.723 53.050 -0.206 0.000 0.940 190 N CB 1.385 39.875 38.487 0.006 0.000 1.133 190 N HN -0.051 nan 8.380 nan 0.000 0.506 191 P HA -0.116 nan 4.420 nan 0.000 0.214 191 P C -0.591 176.083 177.300 -1.043 0.000 1.172 191 P CA 1.644 64.286 63.100 -0.763 0.000 0.925 191 P CB 0.069 31.377 31.700 -0.653 0.000 0.793 192 F N -3.019 116.842 119.950 -0.148 0.000 2.824 192 F HA 0.312 4.839 4.527 0.000 0.000 0.375 192 F C -1.699 174.035 175.800 -0.109 0.000 1.190 192 F CA -1.999 55.919 58.000 -0.137 0.000 1.180 192 F CB 0.930 39.811 39.000 -0.198 0.000 1.477 192 F HN -0.064 nan 8.300 nan 0.000 0.542 193 P HA -0.170 nan 4.420 nan 0.000 0.216 193 P C 1.036 178.364 177.300 0.047 0.000 1.150 193 P CA 1.387 64.510 63.100 0.038 0.000 0.837 193 P CB 0.347 32.062 31.700 0.026 0.000 0.786 194 N N 0.359 119.108 118.700 0.082 0.000 2.272 194 N HA -0.189 4.551 4.740 0.000 0.000 0.185 194 N C 1.701 177.282 175.510 0.118 0.000 1.014 194 N CA 0.970 54.089 53.050 0.115 0.000 0.870 194 N CB -0.634 37.947 38.487 0.156 0.000 0.975 194 N HN 0.441 nan 8.380 nan 0.000 0.433 195 E N 0.980 121.139 120.200 -0.069 0.000 2.418 195 E HA -0.106 4.244 4.350 0.000 0.000 0.197 195 E C -0.684 175.778 176.600 -0.229 0.000 1.026 195 E CA 0.045 56.180 56.400 -0.441 0.000 0.862 195 E CB 0.082 29.268 29.700 -0.856 0.000 0.799 195 E HN 0.123 nan 8.360 nan 0.000 0.518 196 D N 1.912 122.267 120.400 -0.076 0.000 2.740 196 D HA -0.211 4.429 4.640 0.000 0.000 0.231 196 D C -0.686 175.586 176.300 -0.048 0.000 1.194 196 D CA 0.827 54.812 54.000 -0.026 0.000 0.673 196 D CB -1.177 39.635 40.800 0.020 0.000 0.995 196 D HN 0.442 nan 8.370 nan 0.000 0.411 197 Q N -0.237 119.520 119.800 -0.071 0.000 2.293 197 Q HA 0.396 4.736 4.340 0.000 0.000 0.251 197 Q C 0.405 176.408 176.000 0.005 0.000 0.930 197 Q CA -0.321 55.450 55.803 -0.054 0.000 0.893 197 Q CB 1.365 30.068 28.738 -0.059 0.000 1.215 197 Q HN 0.238 nan 8.270 nan 0.000 0.425 198 I N 2.611 123.202 120.570 0.034 0.000 2.389 198 I HA 0.253 4.423 4.170 0.000 0.000 0.288 198 I C -0.142 175.986 176.117 0.018 0.000 0.999 198 I CA -0.318 60.983 61.300 0.003 0.000 1.129 198 I CB 1.543 39.575 38.000 0.055 0.000 1.288 198 I HN 0.479 nan 8.210 nan 0.000 0.444 199 T N 6.717 121.221 114.554 -0.084 0.000 2.824 199 T HA 0.572 4.922 4.350 0.000 0.000 0.280 199 T C -0.455 174.149 174.700 -0.161 0.000 0.995 199 T CA -0.193 61.918 62.100 0.018 0.000 1.009 199 T CB 0.789 69.674 68.868 0.029 0.000 0.955 199 T HN 0.134 nan 8.240 nan 0.000 0.452 200 F N 3.948 123.954 119.950 0.094 0.000 2.366 200 F HA 0.358 4.885 4.527 0.000 0.000 0.366 200 F C -2.250 173.581 175.800 0.052 0.000 1.096 200 F CA -2.608 55.423 58.000 0.053 0.000 1.060 200 F CB 1.435 40.436 39.000 0.001 0.000 1.282 200 F HN 0.277 nan 8.300 nan 0.000 0.450 201 P HA 0.215 nan 4.420 nan 0.000 0.271 201 P C 0.768 177.954 177.300 -0.190 0.000 1.233 201 P CA 0.555 63.640 63.100 -0.024 0.000 0.764 201 P CB 1.005 32.672 31.700 -0.054 0.000 0.825 202 G N 2.376 111.020 108.800 -0.259 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 0.550 175.361 174.900 -0.148 0.000 0.982 202 G CA 0.210 45.135 45.100 -0.291 0.000 0.641 202 G HN 0.986 nan 8.290 nan 0.000 0.527 203 G N -0.885 107.897 108.800 -0.031 0.000 2.681 203 G HA2 0.119 4.079 3.960 0.000 0.000 0.220 203 G HA3 0.119 4.079 3.960 0.000 0.000 0.220 203 G C -0.350 174.564 174.900 0.024 0.000 1.353 203 G CA -0.064 45.053 45.100 0.030 0.000 0.872 203 G HN 1.409 nan 8.290 nan 0.000 0.557 204 I N 0.484 121.074 120.570 0.033 0.000 2.499 204 I HA 0.408 4.578 4.170 0.000 0.000 0.288 204 I C 0.720 176.892 176.117 0.092 0.000 1.048 204 I CA -0.832 60.487 61.300 0.032 0.000 1.062 204 I CB 1.980 39.949 38.000 -0.052 0.000 1.238 204 I HN 0.515 nan 8.210 nan 0.000 0.426 205 R N 6.258 126.864 120.500 0.178 0.000 2.641 205 R HA 0.181 4.521 4.340 0.000 0.000 0.269 205 R C -1.397 174.860 176.300 -0.071 0.000 1.074 205 R CA -1.288 54.828 56.100 0.028 0.000 1.133 205 R CB 0.532 30.833 30.300 0.002 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 -0.207 0.000 0.803 206 P CB 0.088 31.663 31.700 -0.208 0.000 0.782 207 E N -0.396 119.590 120.200 -0.357 0.000 2.409 207 E HA -0.134 4.216 4.350 0.000 0.000 0.198 207 E C 0.785 177.128 176.600 -0.429 0.000 1.024 207 E CA 0.809 56.940 56.400 -0.447 0.000 0.861 207 E CB -0.851 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 0.870 176.877 175.800 0.345 0.000 1.097 208 F CA -0.393 57.740 58.000 0.221 0.000 1.330 208 F CB 0.197 39.246 39.000 0.082 0.000 1.084 208 F HN -0.134 nan 8.300 nan 0.000 0.578 209 I N 0.383 121.146 120.570 0.322 0.000 2.330 209 I HA 0.285 4.455 4.170 0.000 0.000 0.286 209 I C 1.339 177.449 176.117 -0.012 0.000 1.025 209 I CA -0.374 61.024 61.300 0.164 0.000 1.197 209 I CB 1.645 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 1.152 56.882 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 -2.553 113.093 115.700 -0.090 0.000 2.703 211 S HA 0.393 4.863 4.470 0.000 0.000 0.273 211 S C -0.877 173.833 174.600 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 0.131 0.000 2.942 212 T HA 0.589 4.939 4.350 0.000 0.000 0.327 212 T C -2.334 172.383 174.700 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 -0.742 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 -0.149 0.000 2.330 213 Y HA 0.493 5.043 4.550 0.000 0.000 0.336 213 Y C 0.586 176.356 175.900 -0.218 0.000 1.036 213 Y CA -1.596 56.360 58.100 -0.239 0.000 1.125 213 Y CB 1.314 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 3.617 123.802 120.200 -0.025 0.000 2.109 214 E HA 0.313 4.663 4.350 0.000 0.000 0.278 214 E C -1.751 174.674 176.600 -0.292 0.000 0.954 214 E CA -0.400 55.908 56.400 -0.154 0.000 0.779 214 E CB 0.520 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 2.352 122.594 120.300 -0.097 0.000 2.387 215 Y HA 0.325 4.875 4.550 0.000 0.000 0.336 215 Y C -0.128 175.873 175.900 0.168 0.000 1.067 215 Y CA -0.542 57.566 58.100 0.013 0.000 1.114 215 Y CB 1.604 40.120 38.460 0.093 0.000 1.208 215 Y HN 0.498 nan 8.280 nan 0.000 0.458 216 H N 2.142 121.276 119.070 0.108 0.000 2.727 216 H HA 0.250 4.806 4.556 0.000 0.000 0.330 216 H C -0.506 174.861 175.328 0.064 0.000 0.986 216 H CA -1.122 54.958 56.048 0.054 0.000 1.251 216 H CB 0.897 30.674 29.762 0.026 0.000 1.493 216 H HN 0.819 nan 8.280 nan 0.000 0.515 217 N N 2.287 121.076 118.700 0.148 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 0.072 0.000 1.103 217 N CA 0.368 53.466 53.050 0.080 0.000 0.707 217 N CB -0.736 37.791 38.487 0.066 0.000 1.043 217 N HN 1.094 nan 8.380 nan 0.000 0.553 218 G N -1.372 107.484 108.800 0.093 0.000 2.159 218 G HA2 -0.311 3.650 3.960 0.000 0.000 0.256 218 G HA3 -0.311 3.650 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 0.478 45.605 45.100 0.045 0.000 0.652 218 G HN 0.424 nan 8.290 nan 0.000 0.531 219 E N -0.040 120.309 120.200 0.248 0.000 2.199 219 E HA 0.534 4.884 4.350 0.000 0.000 0.269 219 E C 0.580 177.251 176.600 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 0.071 0.000 1.155 219 E HN 0.368 nan 8.360 nan 0.000 0.408 220 I N 2.472 123.000 120.570 -0.069 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 -0.304 0.000 1.109 220 I CA 0.021 61.078 61.300 -0.405 0.000 1.412 220 I CB 0.413 38.067 38.000 -0.578 0.000 1.396 220 I HN 0.350 nan 8.210 nan 0.000 0.543 221 V N 2.778 122.476 119.914 -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 -0.095 62.002 62.300 -0.339 0.000 1.034 221 V CB 0.074 31.580 31.823 -0.528 0.000 0.824 221 V HN 0.878 nan 8.190 nan 0.000 0.439 222 R N -0.292 120.024 120.500 -0.306 0.000 2.664 222 R HA 0.648 4.988 4.340 0.000 0.000 0.260 222 R C -2.273 173.870 176.300 -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 -1.033 174.952 176.117 -0.221 0.000 0.999 223 I CA -0.481 60.757 61.300 -0.104 0.000 1.129 223 I CB 1.450 39.422 38.000 -0.047 0.000 1.288 223 I HN 0.470 nan 8.210 nan 0.000 0.444 224 W N 7.007 128.302 121.300 -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 -0.550 56.812 57.345 0.030 0.000 1.210 224 W CB 1.210 30.720 29.460 0.083 0.000 1.325 224 W HN 0.090 nan 8.180 nan 0.000 0.496 225 I N 3.627 124.270 120.570 0.121 0.000 2.377 225 I HA 0.123 4.293 4.170 0.000 0.000 0.293 225 I C -0.192 175.940 176.117 0.026 0.000 0.987 225 I CA -1.132 60.111 61.300 -0.095 0.000 1.185 225 I CB 1.311 38.949 38.000 -0.602 0.000 1.341 225 I HN 0.391 nan 8.210 nan 0.000 0.455 226 N N 8.546 127.098 118.700 -0.248 0.000 2.469 226 N HA 0.296 5.036 4.740 0.000 0.000 0.239 226 N C -1.996 173.519 175.510 0.009 0.000 1.053 226 N CA -2.065 50.727 53.050 -0.430 0.000 0.937 226 N CB 1.420 39.287 38.487 -1.034 0.000 1.163 226 N HN 0.208 nan 8.380 nan 0.000 0.509 227 P HA -0.017 nan 4.420 nan 0.000 0.222 227 P C 0.067 177.478 177.300 0.184 0.000 1.147 227 P CA 0.915 64.181 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 -1.058 117.725 118.700 0.137 0.000 2.314 228 N HA 0.019 4.759 4.740 0.000 0.000 0.200 228 N C 0.160 175.678 175.510 0.013 0.000 1.135 228 N CA -0.152 52.938 53.050 0.066 0.000 0.835 228 N CB -0.472 38.055 38.487 0.067 0.000 0.989 228 N HN 0.159 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 1.690 177.451 175.800 -0.066 0.000 1.104 229 F CA -0.725 57.217 58.000 -0.097 0.000 1.296 229 F CB 0.607 39.576 39.000 -0.052 0.000 1.085 229 F HN -0.127 nan 8.300 nan 0.000 0.584 230 I N 3.938 123.965 120.570 -0.905 0.000 2.290 230 I HA -0.311 3.859 4.170 0.000 0.000 0.253 230 I C 0.825 176.612 176.117 -0.551 0.000 1.112 230 I CA 1.599 62.489 61.300 -0.683 0.000 1.377 230 I CB -0.946 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 -0.368 117.886 118.700 -0.743 0.000 2.804 231 N HA 0.237 4.977 4.740 0.000 0.000 0.251 231 N C -2.071 173.480 175.510 0.068 0.000 1.250 231 N CA -1.279 51.639 53.050 -0.221 0.000 0.820 231 N CB 1.056 39.467 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 1.118 178.496 177.300 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 -1.264 114.487 115.700 0.085 0.000 2.481 233 S HA -0.084 4.386 4.470 0.000 0.000 0.231 233 S C 1.673 176.320 174.600 0.078 0.000 0.996 233 S CA 1.404 59.644 58.200 0.067 0.000 0.942 233 S CB -1.741 61.481 63.200 0.036 0.000 0.768 233 S HN 0.316 nan 8.310 nan 0.000 0.520 234 T N -0.368 114.250 114.554 0.108 0.000 3.107 234 T HA 0.335 4.685 4.350 0.000 0.000 0.249 234 T C 1.551 176.302 174.700 0.085 0.000 1.096 234 T CA -0.126 62.023 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 1.067 122.368 121.223 0.130 0.000 2.129 235 L HA -0.118 4.222 4.340 0.000 0.000 0.212 235 L C 2.271 179.205 176.870 0.106 0.000 1.087 235 L CA 1.601 56.514 54.840 0.122 0.000 0.757 235 L CB -0.840 41.346 42.059 0.212 0.000 0.896 235 L HN 0.372 nan 8.230 nan 0.000 0.434 236 N N -0.471 118.296 118.700 0.111 0.000 2.512 236 N HA -0.130 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 0.092 0.000 0.964 236 N HN 0.291 nan 8.380 nan 0.000 0.447 237 D N 0.036 120.469 120.400 0.056 0.000 2.355 237 D HA 0.003 4.643 4.640 0.000 0.000 0.218 237 D C -0.011 176.323 176.300 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 0.034 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 0.076 0.000 1.016 238 V CA -0.112 62.216 62.300 0.047 0.000 1.097 238 V CB 0.529 32.354 31.823 0.004 0.000 0.947 238 V HN 0.133 nan 8.190 nan 0.000 0.479 239 S N 3.853 119.619 115.700 0.112 0.000 2.687 239 S HA 0.970 5.440 4.470 0.000 0.000 0.283 239 S C 0.083 174.793 174.600 0.184 0.000 1.170 239 S CA -0.045 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 -0.006 108.853 108.800 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 -3.438 171.432 174.900 -0.050 0.000 1.413 240 G CA -0.956 44.141 45.100 -0.005 0.000 0.817 240 G HN 0.660 nan 8.290 nan 0.000 0.546 241 P HA 0.356 nan 4.420 nan 0.000 0.271 241 P C 0.306 177.566 177.300 -0.067 0.000 1.244 241 P CA -0.242 62.808 63.100 -0.083 0.000 0.793 241 P CB 0.476 32.106 31.700 -0.117 0.000 0.984 242 S N 0.299 115.971 115.700 -0.046 0.000 2.586 242 S HA 0.280 4.750 4.470 0.000 0.000 0.274 242 S C 0.425 174.998 174.600 -0.047 0.000 1.281 242 S CA -0.442 57.737 58.200 -0.035 0.000 1.035 242 S CB 0.304 63.493 63.200 -0.018 0.000 0.962 242 S HN 0.550 nan 8.310 nan 0.000 0.512 243 N N -0.413 118.262 118.700 -0.041 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 0.553 53.575 53.050 -0.045 0.000 0.711 243 N CB -1.672 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 0.329 120.844 120.570 -0.091 0.000 2.392 244 I HA 0.180 4.350 4.170 0.000 0.000 0.295 244 I C 0.706 176.744 176.117 -0.133 0.000 0.985 244 I CA -0.605 60.618 61.300 -0.129 0.000 1.221 244 I CB 1.535 39.429 38.000 -0.176 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 -0.045 4.425 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 0.205 58.306 58.200 -0.166 0.000 1.077 245 S CB -0.102 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 4.775 125.068 120.400 -0.180 0.000 2.358 246 K HA 0.589 4.909 4.320 0.000 0.000 0.260 246 K C -1.515 174.949 176.600 -0.226 0.000 0.956 246 K CA -0.745 55.415 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 5.176 124.844 119.914 -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 -0.208 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 3.100 123.118 119.950 0.113 0.000 2.404 248 F HA 0.326 4.853 4.527 0.000 0.000 0.358 248 F C 0.222 176.262 175.800 0.400 0.000 1.120 248 F CA -0.064 58.091 58.000 0.259 0.000 1.144 248 F CB 0.665 39.785 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 0.429 0.000 2.150 249 W HA 0.351 5.011 4.660 0.000 0.000 0.341 249 W C -0.421 176.344 176.519 0.409 0.000 1.276 249 W CA 0.155 57.770 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 0.590 119.215 119.070 -0.741 0.000 3.037 250 H HA 0.386 4.942 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 30.253 29.762 -0.306 0.000 1.861 250 H HN 0.483 nan 8.280 nan 0.000 0.546 251 E N 0.817 120.394 120.200 -1.039 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 0.861 56.978 56.400 -0.472 0.000 0.945 251 E CB -0.024 29.616 29.700 -0.100 0.000 0.924 251 E HN 0.828 nan 8.360 nan 0.000 0.467 252 N N 1.260 119.937 118.700 -0.039 0.000 2.725 252 N HA -0.240 4.500 4.740 0.000 0.000 0.249 252 N C -0.322 175.178 175.510 -0.018 0.000 1.103 252 N CA 0.114 53.175 53.050 0.018 0.000 0.707 252 N CB -0.958 37.550 38.487 0.035 0.000 1.043 252 N HN 0.492 nan 8.380 nan 0.000 0.553 253 H N 1.146 120.052 119.070 -0.273 0.000 3.001 253 H HA 0.041 4.597 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 1.467 57.326 56.048 -0.316 0.000 1.420 253 H CB 0.898 30.468 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 1.126 175.909 174.600 0.304 0.000 1.019 254 S CA 1.604 59.888 58.200 0.141 0.000 0.982 254 S CB 0.045 63.283 63.200 0.063 0.000 0.789 254 S HN 0.751 nan 8.310 nan 0.000 0.490 255 E N 0.363 120.919 120.200 0.594 0.000 2.501 255 E HA 0.288 4.638 4.350 0.000 0.000 0.200 255 E C 1.155 178.080 176.600 0.542 0.000 1.016 255 E CA 0.080 56.781 56.400 0.502 0.000 0.921 255 E CB 0.422 30.400 29.700 0.462 0.000 1.034 255 E HN 0.626 nan 8.360 nan 0.000 0.468 256 G N 0.352 109.363 108.800 0.350 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 0.598 175.441 174.900 -0.094 0.000 1.184 256 G CA -0.177 44.856 45.100 -0.113 0.000 0.806 256 G HN 0.089 nan 8.290 nan 0.000 0.536 257 N N -0.014 118.718 118.700 0.054 0.000 2.197 257 N HA 0.095 4.835 4.740 0.000 0.000 0.228 257 N C 0.253 175.809 175.510 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 5.242 123.664 118.700 -0.464 0.000 2.527 271 N HA 0.160 4.900 4.740 0.000 0.000 0.236 271 N C 0.591 175.649 175.510 -0.753 0.000 0.999 271 N CA -0.038 52.762 53.050 -0.417 0.000 0.935 271 N CB 1.253 39.686 38.487 -0.091 0.000 1.132 271 N HN 0.890 nan 8.380 nan 0.000 0.511 272 Q N 1.232 120.550 119.800 -0.803 0.000 2.364 272 Q HA -0.099 4.241 4.340 0.000 0.000 0.209 272 Q C -0.615 175.346 176.000 -0.065 0.000 0.977 272 Q CA 1.182 56.701 55.803 -0.474 0.000 0.885 272 Q CB 0.161 28.848 28.738 -0.084 0.000 0.941 272 Q HN 0.377 nan 8.270 nan 0.000 0.464 273 D N -0.241 120.145 120.400 -0.023 0.000 2.363 273 D HA 0.068 4.708 4.640 0.000 0.000 0.214 273 D C 0.795 177.168 176.300 0.122 0.000 1.093 273 D CA -0.242 53.806 54.000 0.080 0.000 0.837 273 D CB -0.151 40.709 40.800 0.100 0.000 0.948 273 D HN 0.164 nan 8.370 nan 0.000 0.507 274 F N 1.743 121.687 119.950 -0.011 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 1.155 59.183 58.000 0.046 0.000 1.255 274 F CB 0.265 39.279 39.000 0.025 0.000 0.997 274 F HN -0.185 nan 8.300 nan 0.000 0.479 278 A N 5.350 127.666 122.820 -0.840 0.000 1.896 278 A HA -0.090 4.230 4.320 0.000 0.000 0.220 278 A C -1.049 176.064 177.584 -0.785 0.000 1.206 278 A CA 2.462 54.006 52.037 -0.822 0.000 0.647 278 A CB -1.868 16.608 19.000 -0.872 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 0.258 177.297 177.300 -0.436 0.000 1.151 279 P CA 0.903 63.517 63.100 -0.810 0.000 0.770 279 P CB -0.191 30.988 31.700 -0.868 0.000 0.786 280 N N -0.637 117.788 118.700 -0.459 0.000 2.370 280 N HA 0.172 4.912 4.740 0.000 0.000 0.198 280 N C 0.964 176.063 175.510 -0.684 0.000 1.156 280 N CA 0.423 53.255 53.050 -0.364 0.000 0.839 280 N CB 0.265 38.510 38.487 -0.403 0.000 0.989 280 N HN 0.152 nan 8.380 nan 0.000 0.468 281 G N -0.437 107.788 108.800 -0.957 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 -1.709 172.431 174.900 -1.267 0.000 1.292 281 G CA -0.638 43.468 45.100 -1.657 0.000 0.811 281 G HN 0.151 nan 8.290 nan 0.000 0.482 282 E N -1.859 117.455 120.200 -1.476 0.000 2.421 282 E HA 0.291 4.641 4.350 0.000 0.000 0.278 282 E C -1.627 174.585 176.600 -0.646 0.000 1.141 282 E CA -0.985 54.968 56.400 -0.745 0.000 0.880 282 E CB 0.822 30.345 29.700 -0.295 0.000 1.381 282 E HN 0.442 nan 8.360 nan 0.000 0.436 283 I N 2.514 122.954 120.570 -0.216 0.000 2.308 283 I HA 0.177 4.347 4.170 0.000 0.000 0.293 283 I C -1.426 174.622 176.117 -0.114 0.000 1.078 283 I CA -1.867 59.371 61.300 -0.103 0.000 1.292 283 I CB 0.844 38.862 38.000 0.031 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 -0.458 176.803 177.300 -0.064 0.000 1.150 284 P CA 1.279 64.311 63.100 -0.114 0.000 0.814 284 P CB 0.068 31.686 31.700 -0.137 0.000 0.787 285 N N -2.726 115.948 118.700 -0.044 0.000 3.395 285 N HA 0.112 4.852 4.740 0.000 0.000 0.293 285 N C -0.741 174.764 175.510 -0.009 0.000 1.489 285 N CA -0.720 52.316 53.050 -0.024 0.000 0.871 285 N CB -0.606 37.867 38.487 -0.024 0.000 1.649 285 N HN -0.380 nan 8.380 nan 0.000 0.501 286 N N -0.888 117.811 118.700 -0.001 0.000 2.338 286 N HA 0.233 4.973 4.740 0.000 0.000 0.251 286 N C -1.005 174.510 175.510 0.009 0.000 1.199 286 N CA -0.307 52.748 53.050 0.007 0.000 0.879 286 N CB -0.336 38.159 38.487 0.013 0.000 1.159 286 N HN 0.415 nan 8.380 nan 0.000 0.514 287 N N 0.705 119.408 118.700 0.005 0.000 2.444 287 N HA 0.151 4.891 4.740 0.000 0.000 0.255 287 N C 0.422 175.941 175.510 0.015 0.000 1.255 287 N CA -0.058 52.998 53.050 0.009 0.000 0.933 287 N CB 1.176 39.666 38.487 0.005 0.000 1.143 287 N HN 0.122 nan 8.380 nan 0.000 0.453 288 L N 1.092 122.327 121.223 0.020 0.000 2.453 288 L HA 0.053 4.393 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 -0.432 54.424 54.840 0.027 0.000 0.858 288 L CB 0.268 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 4.748 125.993 121.223 0.036 0.000 2.648 289 L HA 0.136 4.476 4.340 0.000 0.000 0.238 289 L C 0.647 177.552 176.870 0.058 0.000 1.316 289 L CA 0.310 55.184 54.840 0.056 0.000 1.241 289 L CB -0.878 41.222 42.059 0.069 0.000 1.499 289 L HN 0.694 nan 8.230 nan 0.000 0.411 290 N N -1.346 117.379 118.700 0.042 0.000 2.200 290 N HA 0.085 4.825 4.740 0.000 0.000 0.224 290 N C -0.203 175.317 175.510 0.016 0.000 1.179 290 N CA -0.384 52.686 53.050 0.032 0.000 0.877 290 N CB -0.113 38.394 38.487 0.033 0.000 1.072 290 N HN 0.406 nan 8.380 nan 0.000 0.519 291 N N -0.118 118.592 118.700 0.016 0.000 2.813 291 N HA 0.272 5.012 4.740 0.000 0.000 0.320 291 N C -0.203 175.301 175.510 -0.010 0.000 1.315 291 N CA -0.831 52.221 53.050 0.004 0.000 0.871 291 N CB -0.066 38.428 38.487 0.011 0.000 1.241 291 N HN -0.061 nan 8.380 nan 0.000 0.602 292 N N -1.585 117.106 118.700 -0.015 0.000 2.398 292 N HA 0.039 4.779 4.740 0.000 0.000 0.188 292 N C -0.195 175.338 175.510 0.039 0.000 1.122 292 N CA -0.079 52.951 53.050 -0.034 0.000 0.866 292 N CB 0.135 38.592 38.487 -0.050 0.000 0.970 292 N HN 0.625 nan 8.380 nan 0.000 0.462 293 S N 0.186 115.930 115.700 0.074 0.000 2.738 293 S HA 0.369 4.839 4.470 0.000 0.000 0.284 293 S C 0.494 175.199 174.600 0.175 0.000 1.146 293 S CA -0.852 57.420 58.200 0.119 0.000 0.997 293 S CB 0.867 64.096 63.200 0.049 0.000 1.081 293 S HN 0.128 nan 8.310 nan 0.000 0.553 294 L N -1.252 120.019 121.223 0.080 0.000 2.741 294 L HA 0.539 4.880 4.340 0.000 0.000 0.237 294 L C 0.258 177.126 176.870 -0.003 0.000 1.178 294 L CA -0.284 54.570 54.840 0.023 0.000 0.973 294 L CB -1.856 40.032 42.059 -0.286 0.000 1.255 294 L HN 0.873 nan 8.230 nan 0.000 0.498 295 N N -1.154 117.548 118.700 0.003 0.000 2.747 295 N HA -0.143 4.597 4.740 0.000 0.000 0.249 295 N C -0.638 174.839 175.510 -0.055 0.000 1.107 295 N CA 0.419 53.460 53.050 -0.015 0.000 0.707 295 N CB -0.811 37.678 38.487 0.004 0.000 1.054 295 N HN 0.282 nan 8.380 nan 0.000 0.555 296 V N 1.536 121.402 119.914 -0.080 0.000 2.487 296 V HA 0.410 4.530 4.120 0.000 0.000 0.298 296 V C 0.617 176.665 176.094 -0.078 0.000 1.028 296 V CA -0.672 61.565 62.300 -0.105 0.000 0.860 296 V CB 1.841 33.565 31.823 -0.165 0.000 0.991 296 V HN 0.115 nan 8.190 nan 0.000 0.427 297 I N 4.840 125.369 120.570 -0.068 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 -0.055 0.000 1.175 297 I CA 0.258 61.526 61.300 -0.053 0.000 1.429 297 I CB 0.335 38.305 38.000 -0.049 0.000 1.371 297 I HN 0.616 nan 8.210 nan 0.000 0.569 298 Q N 0.000 119.775 119.800 -0.042 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 -0.038 0.000 1.022 298 Q CB 0.000 28.722 28.738 -0.026 0.000 1.108 298 Q HN 0.000 nan 8.270 nan 0.000 0.481