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 1ngm_1_E DATA FIRST_RESID 61 DATA SEQUENCE SGIVPTLQNI VATVTLGCRL DLKTVALHAR NAEYNPKRFA AVIMRIREPK DATA SEQUENCE TTALIFASGK MVVTGAKSED DSKLASRKYA RIIQKIGFAA KFTDFKIQNI DATA SEQUENCE VGSCDVKFPI RLEGLAFSHG TFSSYEPELF PGLIYRMVKP KIVLLIFVSG DATA SEQUENCE KIVLTGAKQR EEIYQAFEAI YPVLSEFRKM 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 61 S HA 0.000 nan 4.470 nan 0.000 0.327 61 S C 0.000 174.444 174.600 -0.259 0.000 1.055 61 S CA 0.000 57.844 58.200 -0.593 0.000 1.107 61 S CB 0.000 63.013 63.200 -0.312 0.000 0.593 62 G N 2.235 110.915 108.800 -0.200 0.000 3.272 62 G HA2 0.312 4.272 3.960 -0.000 0.000 0.220 62 G HA3 0.312 4.272 3.960 -0.000 0.000 0.220 62 G C -0.158 174.701 174.900 -0.069 0.000 1.130 62 G CA 0.764 45.810 45.100 -0.090 0.000 1.657 62 G HN 0.460 nan 8.290 nan 0.000 0.557 63 I N -1.406 119.120 120.570 -0.073 0.000 2.918 63 I HA 0.418 4.588 4.170 -0.000 0.000 0.301 63 I C -1.263 174.757 176.117 -0.161 0.000 1.312 63 I CA -1.075 60.161 61.300 -0.107 0.000 1.007 63 I CB 3.046 40.986 38.000 -0.100 0.000 1.281 63 I HN -0.153 nan 8.210 nan 0.000 0.440 64 V N 6.491 126.275 119.914 -0.217 0.000 2.577 64 V HA 0.533 4.653 4.120 -0.000 0.000 0.294 64 V C -2.547 173.455 176.094 -0.154 0.000 1.052 64 V CA -1.661 60.495 62.300 -0.240 0.000 0.891 64 V CB 2.153 33.764 31.823 -0.353 0.000 1.017 64 V HN 0.502 nan 8.190 nan 0.000 0.436 65 P HA 0.195 nan 4.420 nan 0.000 0.262 65 P C 0.150 177.494 177.300 0.074 0.000 1.199 65 P CA 0.427 63.493 63.100 -0.056 0.000 0.763 65 P CB 0.250 31.932 31.700 -0.030 0.000 0.790 66 T N 1.582 116.142 114.554 0.009 0.000 2.860 66 T HA 0.278 4.628 4.350 -0.000 0.000 0.299 66 T C 0.162 174.883 174.700 0.034 0.000 1.045 66 T CA -0.706 61.415 62.100 0.035 0.000 1.071 66 T CB 0.372 69.245 68.868 0.008 0.000 0.985 66 T HN 0.133 nan 8.240 nan 0.000 0.537 67 L N 2.924 124.170 121.223 0.038 0.000 2.264 67 L HA 0.269 4.609 4.340 -0.000 0.000 0.289 67 L C 1.327 178.210 176.870 0.020 0.000 1.044 67 L CA -0.771 54.082 54.840 0.021 0.000 0.807 67 L CB 1.498 43.569 42.059 0.019 0.000 1.192 67 L HN 0.775 nan 8.230 nan 0.000 0.425 68 Q N 1.975 121.786 119.800 0.018 0.000 2.391 68 Q HA 0.143 4.483 4.340 -0.000 0.000 0.211 68 Q C 0.138 176.153 176.000 0.024 0.000 0.908 68 Q CA 0.452 56.267 55.803 0.020 0.000 0.920 68 Q CB 0.822 29.572 28.738 0.019 0.000 1.056 68 Q HN 0.663 nan 8.270 nan 0.000 0.523 69 N N 0.006 118.721 118.700 0.024 0.000 2.537 69 N HA 0.329 5.069 4.740 -0.000 0.000 0.281 69 N C -1.690 173.836 175.510 0.027 0.000 1.097 69 N CA -0.132 52.935 53.050 0.029 0.000 0.964 69 N CB 1.422 39.925 38.487 0.027 0.000 1.588 69 N HN -0.100 nan 8.380 nan 0.000 0.511 70 I N 2.993 123.587 120.570 0.039 0.000 2.436 70 I HA 0.387 4.557 4.170 -0.000 0.000 0.289 70 I C -0.478 175.667 176.117 0.046 0.000 1.010 70 I CA -0.991 60.332 61.300 0.039 0.000 1.098 70 I CB 2.069 40.104 38.000 0.059 0.000 1.266 70 I HN 0.128 nan 8.210 nan 0.000 0.434 71 V N 5.503 125.429 119.914 0.021 0.000 2.384 71 V HA 0.790 4.910 4.120 -0.000 0.000 0.287 71 V C 0.194 176.273 176.094 -0.024 0.000 1.020 71 V CA -0.254 62.056 62.300 0.016 0.000 0.850 71 V CB 1.351 33.178 31.823 0.008 0.000 0.987 71 V HN 0.883 nan 8.190 nan 0.000 0.436 72 A N 3.790 126.594 122.820 -0.026 0.000 2.485 72 A HA 1.009 5.329 4.320 -0.000 0.000 0.292 72 A C -0.166 177.354 177.584 -0.106 0.000 1.147 72 A CA -0.523 51.419 52.037 -0.158 0.000 0.750 72 A CB 2.181 20.965 19.000 -0.361 0.000 1.331 72 A HN 0.809 nan 8.150 nan 0.000 0.419 73 T N -1.643 112.796 114.554 -0.191 0.000 2.887 73 T HA 0.741 5.091 4.350 -0.000 0.000 0.288 73 T C -0.826 173.854 174.700 -0.034 0.000 1.021 73 T CA -0.676 61.380 62.100 -0.074 0.000 1.000 73 T CB 1.348 70.165 68.868 -0.085 0.000 1.034 73 T HN 1.017 nan 8.240 nan 0.000 0.467 74 V N 1.461 121.418 119.914 0.071 0.000 2.808 74 V HA 0.518 4.638 4.120 -0.000 0.000 0.308 74 V C -0.253 175.890 176.094 0.080 0.000 1.099 74 V CA -0.938 61.439 62.300 0.128 0.000 0.920 74 V CB 2.398 34.415 31.823 0.323 0.000 1.014 74 V HN 1.112 nan 8.190 nan 0.000 0.425 75 T N 5.351 119.926 114.554 0.035 0.000 2.832 75 T HA 0.388 4.738 4.350 -0.000 0.000 0.313 75 T C 1.311 176.039 174.700 0.048 0.000 1.035 75 T CA -0.303 61.812 62.100 0.025 0.000 0.950 75 T CB 0.563 69.425 68.868 -0.010 0.000 0.984 75 T HN 0.484 nan 8.240 nan 0.000 0.486 76 L N 1.912 123.178 121.223 0.073 0.000 2.265 76 L HA 0.060 4.400 4.340 -0.000 0.000 0.215 76 L C 2.189 179.097 176.870 0.062 0.000 1.117 76 L CA 0.894 55.785 54.840 0.086 0.000 0.782 76 L CB -0.671 41.435 42.059 0.079 0.000 0.914 76 L HN 0.939 nan 8.230 nan 0.000 0.441 77 G N 0.052 108.876 108.800 0.039 0.000 2.143 77 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.248 77 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.248 77 G C 0.161 175.084 174.900 0.037 0.000 0.991 77 G CA 0.058 45.176 45.100 0.031 0.000 0.689 77 G HN 0.516 nan 8.290 nan 0.000 0.522 78 C N -1.452 117.874 119.300 0.043 0.000 2.880 78 C HA 0.839 5.299 4.460 -0.000 0.000 0.320 78 C C 0.453 175.465 174.990 0.037 0.000 1.176 78 C CA -1.938 57.112 59.018 0.054 0.000 1.390 78 C CB 1.364 29.159 27.740 0.092 0.000 1.846 78 C HN 0.532 nan 8.230 nan 0.000 0.478 79 R N 1.581 122.104 120.500 0.038 0.000 2.679 79 R HA 0.546 4.886 4.340 -0.000 0.000 0.268 79 R C -0.310 175.997 176.300 0.011 0.000 1.044 79 R CA 0.270 56.381 56.100 0.018 0.000 1.105 79 R CB 0.412 30.731 30.300 0.032 0.000 0.989 79 R HN 0.880 nan 8.270 nan 0.000 0.447 80 L N -1.000 120.162 121.223 -0.102 0.000 2.424 80 L HA 0.502 4.842 4.340 -0.000 0.000 0.258 80 L C -0.887 175.802 176.870 -0.301 0.000 0.995 80 L CA -1.162 53.472 54.840 -0.345 0.000 0.821 80 L CB 2.227 43.821 42.059 -0.774 0.000 1.383 80 L HN 0.420 nan 8.230 nan 0.000 0.410 81 D N 2.254 122.495 120.400 -0.265 0.000 2.295 81 D HA 0.261 4.901 4.640 -0.000 0.000 0.248 81 D C 0.773 176.932 176.300 -0.235 0.000 1.154 81 D CA -0.213 53.737 54.000 -0.082 0.000 0.857 81 D CB 1.770 42.676 40.800 0.176 0.000 1.117 81 D HN 0.721 nan 8.370 nan 0.000 0.468 82 L N 3.823 124.870 121.223 -0.293 0.000 2.156 82 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 82 L C 2.458 178.952 176.870 -0.627 0.000 1.095 82 L CA 0.642 55.134 54.840 -0.580 0.000 0.770 82 L CB -0.160 41.398 42.059 -0.835 0.000 0.914 82 L HN 0.451 nan 8.230 nan 0.000 0.439 83 K N -0.073 120.173 120.400 -0.255 0.000 2.097 83 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 83 K C 1.945 178.579 176.600 0.057 0.000 1.050 83 K CA 1.646 57.946 56.287 0.023 0.000 0.938 83 K CB 0.069 32.667 32.500 0.164 0.000 0.718 83 K HN 0.164 nan 8.250 nan 0.000 0.442 84 T N 1.035 115.644 114.554 0.092 0.000 2.708 84 T HA -0.149 4.201 4.350 -0.000 0.000 0.266 84 T C 1.834 176.671 174.700 0.229 0.000 1.037 84 T CA 1.517 63.752 62.100 0.224 0.000 1.146 84 T CB -0.342 68.736 68.868 0.350 0.000 0.865 84 T HN 0.271 nan 8.240 nan 0.000 0.435 85 V N 1.604 121.559 119.914 0.068 0.000 2.343 85 V HA -0.058 4.062 4.120 -0.000 0.000 0.247 85 V C 2.577 178.696 176.094 0.043 0.000 1.051 85 V CA 1.954 64.276 62.300 0.036 0.000 1.036 85 V CB -1.249 30.492 31.823 -0.137 0.000 0.654 85 V HN 0.457 nan 8.190 nan 0.000 0.451 86 A N 0.375 123.177 122.820 -0.029 0.000 1.933 86 A HA -0.020 4.300 4.320 -0.000 0.000 0.218 86 A C 2.148 179.771 177.584 0.065 0.000 1.175 86 A CA 2.087 54.138 52.037 0.023 0.000 0.628 86 A CB -0.700 18.341 19.000 0.069 0.000 0.814 86 A HN 0.658 nan 8.150 nan 0.000 0.444 87 L N -1.484 119.784 121.223 0.076 0.000 2.599 87 L HA 0.033 4.372 4.340 -0.000 0.000 0.230 87 L C 1.591 178.392 176.870 -0.115 0.000 1.141 87 L CA 0.400 55.244 54.840 0.007 0.000 0.877 87 L CB -0.334 41.732 42.059 0.013 0.000 1.009 87 L HN 0.471 nan 8.230 nan 0.000 0.447 88 H N -0.545 118.556 119.070 0.051 0.000 2.893 88 H HA 0.402 4.958 4.556 -0.000 0.000 0.270 88 H C 0.225 175.582 175.328 0.047 0.000 1.095 88 H CA 0.093 56.172 56.048 0.051 0.000 1.186 88 H CB 1.174 30.976 29.762 0.067 0.000 1.562 88 H HN 0.184 nan 8.280 nan 0.000 0.536 89 A N 1.196 124.089 122.820 0.122 0.000 2.319 89 A HA 0.382 4.702 4.320 -0.000 0.000 0.310 89 A C 1.054 178.677 177.584 0.064 0.000 1.152 89 A CA -0.595 51.499 52.037 0.095 0.000 0.783 89 A CB 2.047 21.103 19.000 0.094 0.000 1.184 89 A HN 0.072 nan 8.150 nan 0.000 0.474 90 R N 2.169 122.704 120.500 0.057 0.000 2.358 90 R HA -0.177 4.163 4.340 -0.000 0.000 0.215 90 R C 0.186 176.512 176.300 0.043 0.000 1.059 90 R CA 2.325 58.450 56.100 0.043 0.000 0.817 90 R CB -0.507 29.817 30.300 0.040 0.000 0.823 90 R HN 0.837 nan 8.270 nan 0.000 0.424 91 N N 0.338 119.069 118.700 0.052 0.000 2.426 91 N HA 0.442 5.182 4.740 -0.000 0.000 0.257 91 N C -1.245 174.301 175.510 0.060 0.000 1.002 91 N CA 0.560 53.641 53.050 0.051 0.000 0.942 91 N CB 1.755 40.274 38.487 0.054 0.000 1.112 91 N HN 0.488 nan 8.380 nan 0.000 0.499 92 A N 1.980 124.832 122.820 0.052 0.000 2.333 92 A HA 0.092 4.412 4.320 -0.000 0.000 0.298 92 A C -0.460 177.164 177.584 0.065 0.000 1.239 92 A CA -0.890 51.178 52.037 0.051 0.000 0.896 92 A CB -0.044 18.985 19.000 0.048 0.000 1.421 92 A HN 0.656 nan 8.150 nan 0.000 0.433 93 E N 1.156 121.395 120.200 0.065 0.000 2.331 93 E HA 0.505 4.855 4.350 -0.000 0.000 0.272 93 E C -0.974 175.720 176.600 0.156 0.000 1.036 93 E CA -0.491 55.958 56.400 0.083 0.000 0.864 93 E CB 1.493 31.223 29.700 0.051 0.000 1.035 93 E HN 0.619 nan 8.360 nan 0.000 0.408 94 Y N 2.482 122.778 120.300 -0.006 0.000 2.315 94 Y HA 0.307 4.857 4.550 -0.000 0.000 0.324 94 Y C -1.761 174.135 175.900 -0.007 0.000 1.062 94 Y CA -1.445 56.645 58.100 -0.016 0.000 1.159 94 Y CB 1.518 39.961 38.460 -0.028 0.000 1.145 94 Y HN 0.761 nan 8.280 nan 0.000 0.442 95 N N 8.309 126.827 118.700 -0.304 0.000 2.664 95 N HA 0.347 5.087 4.740 -0.000 0.000 0.257 95 N C -2.461 172.826 175.510 -0.372 0.000 1.108 95 N CA -2.006 50.828 53.050 -0.359 0.000 0.822 95 N CB 1.703 40.115 38.487 -0.125 0.000 1.199 95 N HN 0.282 nan 8.380 nan 0.000 0.529 96 P HA -0.256 nan 4.420 nan 0.000 0.212 96 P C 1.216 178.430 177.300 -0.144 0.000 1.178 96 P CA 1.150 64.055 63.100 -0.325 0.000 0.915 96 P CB 0.211 31.737 31.700 -0.290 0.000 0.788 97 K N -0.320 120.009 120.400 -0.119 0.000 2.144 97 K HA -0.264 4.056 4.320 -0.000 0.000 0.209 97 K C 2.284 178.875 176.600 -0.016 0.000 1.047 97 K CA 1.725 57.978 56.287 -0.055 0.000 0.927 97 K CB -0.182 32.288 32.500 -0.051 0.000 0.716 97 K HN -0.006 nan 8.250 nan 0.000 0.454 98 R N -1.594 118.901 120.500 -0.009 0.000 2.055 98 R HA 0.006 4.346 4.340 -0.000 0.000 0.221 98 R C -0.112 176.293 176.300 0.175 0.000 1.154 98 R CA 0.663 56.796 56.100 0.055 0.000 0.975 98 R CB 0.225 30.546 30.300 0.034 0.000 0.869 98 R HN 0.057 nan 8.270 nan 0.000 0.437 99 F N -0.961 118.960 119.950 -0.048 0.000 2.608 99 F HA 0.492 5.019 4.527 -0.000 0.000 0.309 99 F C -1.159 174.629 175.800 -0.020 0.000 1.103 99 F CA -1.261 56.725 58.000 -0.023 0.000 0.954 99 F CB 2.042 41.025 39.000 -0.029 0.000 1.267 99 F HN 0.057 nan 8.300 nan 0.000 0.444 100 A N 4.121 126.415 122.820 -0.876 0.000 3.019 100 A HA 0.771 5.091 4.320 -0.000 0.000 0.262 100 A C -0.164 177.024 177.584 -0.659 0.000 1.509 100 A CA 0.677 52.404 52.037 -0.517 0.000 1.159 100 A CB -1.248 17.569 19.000 -0.305 0.000 1.042 100 A HN 1.344 nan 8.150 nan 0.000 0.641 101 A N -1.007 121.477 122.820 -0.560 0.000 2.586 101 A HA 0.628 4.948 4.320 -0.000 0.000 0.290 101 A C -1.284 176.235 177.584 -0.109 0.000 1.086 101 A CA -0.397 51.300 52.037 -0.568 0.000 0.665 101 A CB 0.762 19.074 19.000 -1.147 0.000 1.279 101 A HN 0.509 nan 8.150 nan 0.000 0.423 102 V N 1.643 121.427 119.914 -0.218 0.000 2.311 102 V HA 0.315 4.435 4.120 -0.000 0.000 0.275 102 V C -0.444 175.606 176.094 -0.073 0.000 1.022 102 V CA -0.019 62.214 62.300 -0.111 0.000 0.830 102 V CB 0.682 32.339 31.823 -0.277 0.000 1.012 102 V HN 0.571 nan 8.190 nan 0.000 0.452 103 I N 6.399 126.977 120.570 0.015 0.000 2.347 103 I HA 0.345 4.515 4.170 -0.000 0.000 0.294 103 I C 0.126 176.234 176.117 -0.015 0.000 1.090 103 I CA 0.546 61.840 61.300 -0.010 0.000 1.314 103 I CB 0.479 38.491 38.000 0.020 0.000 1.423 103 I HN 0.564 nan 8.210 nan 0.000 0.503 104 M N 7.371 126.934 119.600 -0.061 0.000 2.535 104 M HA 0.621 5.101 4.480 -0.000 0.000 0.314 104 M C -1.220 175.109 176.300 0.047 0.000 1.153 104 M CA -0.418 54.880 55.300 -0.003 0.000 0.924 104 M CB 1.819 34.417 32.600 -0.004 0.000 1.710 104 M HN 0.489 nan 8.290 nan 0.000 0.451 105 R N 2.900 123.503 120.500 0.170 0.000 2.771 105 R HA 0.706 5.046 4.340 -0.000 0.000 0.274 105 R C -1.574 174.866 176.300 0.234 0.000 0.987 105 R CA -0.920 55.331 56.100 0.252 0.000 0.908 105 R CB 2.451 32.830 30.300 0.133 0.000 1.213 105 R HN 0.732 nan 8.270 nan 0.000 0.468 106 I N 0.441 121.126 120.570 0.191 0.000 2.569 106 I HA 0.325 4.494 4.170 -0.000 0.000 0.296 106 I C 1.197 177.321 176.117 0.012 0.000 1.028 106 I CA -0.823 60.487 61.300 0.017 0.000 1.082 106 I CB 1.845 39.725 38.000 -0.200 0.000 1.264 106 I HN 0.652 nan 8.210 nan 0.000 0.429 107 R N 3.714 124.212 120.500 -0.004 0.000 2.105 107 R HA -0.081 4.258 4.340 -0.000 0.000 0.239 107 R C -0.136 176.156 176.300 -0.013 0.000 1.135 107 R CA 1.760 57.858 56.100 -0.002 0.000 0.967 107 R CB 0.190 30.486 30.300 -0.007 0.000 0.861 107 R HN 0.782 nan 8.270 nan 0.000 0.442 108 E N -0.057 120.120 120.200 -0.039 0.000 2.311 108 E HA 0.313 4.663 4.350 -0.000 0.000 0.281 108 E C -2.727 173.826 176.600 -0.077 0.000 0.905 108 E CA -2.248 54.126 56.400 -0.043 0.000 0.778 108 E CB 1.994 31.673 29.700 -0.036 0.000 1.240 108 E HN -0.060 nan 8.360 nan 0.000 0.410 109 P HA 0.078 nan 4.420 nan 0.000 0.276 109 P C -0.941 176.360 177.300 0.002 0.000 1.253 109 P CA -0.367 62.719 63.100 -0.023 0.000 0.766 109 P CB 0.634 32.327 31.700 -0.012 0.000 0.845 110 K N 3.371 123.779 120.400 0.014 0.000 2.404 110 K HA 0.024 4.343 4.320 -0.000 0.000 0.271 110 K C -0.190 176.450 176.600 0.067 0.000 1.130 110 K CA 0.922 57.230 56.287 0.036 0.000 1.181 110 K CB -0.379 32.139 32.500 0.029 0.000 0.840 110 K HN 0.648 nan 8.250 nan 0.000 0.483 111 T N 0.365 114.987 114.554 0.112 0.000 2.647 111 T HA 0.475 4.825 4.350 -0.000 0.000 0.295 111 T C -0.789 174.027 174.700 0.193 0.000 1.126 111 T CA -0.922 61.279 62.100 0.167 0.000 1.040 111 T CB 1.899 70.924 68.868 0.261 0.000 1.472 111 T HN 0.353 nan 8.240 nan 0.000 0.500 112 T N 0.516 115.163 114.554 0.156 0.000 3.105 112 T HA 0.737 5.087 4.350 -0.000 0.000 0.321 112 T C -1.175 173.479 174.700 -0.077 0.000 1.135 112 T CA -0.584 61.551 62.100 0.059 0.000 1.053 112 T CB 1.415 70.299 68.868 0.027 0.000 1.133 112 T HN 1.095 nan 8.240 nan 0.000 0.463 113 A N 2.837 125.471 122.820 -0.310 0.000 2.342 113 A HA 0.856 5.176 4.320 -0.000 0.000 0.323 113 A C -1.189 176.243 177.584 -0.254 0.000 1.125 113 A CA -0.601 51.154 52.037 -0.470 0.000 0.785 113 A CB 0.754 18.982 19.000 -1.286 0.000 1.221 113 A HN 0.651 nan 8.150 nan 0.000 0.463 114 L N 2.715 123.869 121.223 -0.114 0.000 2.262 114 L HA 0.508 4.848 4.340 -0.000 0.000 0.288 114 L C -0.605 176.228 176.870 -0.061 0.000 1.035 114 L CA 0.304 55.116 54.840 -0.047 0.000 0.820 114 L CB 0.946 43.093 42.059 0.146 0.000 1.204 114 L HN 0.609 nan 8.230 nan 0.000 0.424 115 I N 4.460 124.899 120.570 -0.218 0.000 2.437 115 I HA 0.297 4.467 4.170 -0.000 0.000 0.279 115 I C -0.628 175.353 176.117 -0.227 0.000 1.028 115 I CA -0.249 60.964 61.300 -0.146 0.000 1.142 115 I CB 0.620 38.525 38.000 -0.159 0.000 1.266 115 I HN 0.311 nan 8.210 nan 0.000 0.461 116 F N 3.570 123.462 119.950 -0.097 0.000 2.371 116 F HA 0.368 4.895 4.527 -0.000 0.000 0.329 116 F C 1.620 177.337 175.800 -0.138 0.000 1.107 116 F CA 0.035 57.965 58.000 -0.116 0.000 1.137 116 F CB 1.312 40.257 39.000 -0.091 0.000 1.214 116 F HN 0.512 nan 8.300 nan 0.000 0.536 117 A N 1.224 124.071 122.820 0.044 0.000 1.940 117 A HA -0.259 4.061 4.320 -0.000 0.000 0.221 117 A C 2.216 179.793 177.584 -0.012 0.000 1.190 117 A CA 2.502 54.522 52.037 -0.028 0.000 0.647 117 A CB -1.353 17.645 19.000 -0.004 0.000 0.821 117 A HN 0.827 nan 8.150 nan 0.000 0.457 118 S N -1.424 114.298 115.700 0.036 0.000 2.500 118 S HA 0.229 4.699 4.470 -0.000 0.000 0.210 118 S C 1.599 176.199 174.600 0.000 0.000 1.101 118 S CA 1.639 59.845 58.200 0.011 0.000 1.272 118 S CB -0.915 62.284 63.200 -0.001 0.000 1.071 118 S HN 1.402 nan 8.310 nan 0.000 0.397 119 G N -0.181 108.628 108.800 0.014 0.000 3.858 119 G HA2 0.188 4.148 3.960 -0.000 0.000 0.164 119 G HA3 0.188 4.148 3.960 -0.000 0.000 0.164 119 G C -0.392 174.532 174.900 0.039 0.000 1.116 119 G CA -0.599 44.508 45.100 0.010 0.000 0.830 119 G HN 0.363 nan 8.290 nan 0.000 0.666 120 K N 1.022 121.448 120.400 0.044 0.000 2.382 120 K HA 0.411 4.731 4.320 -0.000 0.000 0.275 120 K C -0.443 176.237 176.600 0.133 0.000 1.009 120 K CA 0.167 56.482 56.287 0.047 0.000 0.970 120 K CB 1.614 34.094 32.500 -0.034 0.000 0.934 120 K HN 0.347 nan 8.250 nan 0.000 0.479 121 M N 1.695 121.368 119.600 0.122 0.000 2.457 121 M HA 0.282 4.762 4.480 -0.000 0.000 0.300 121 M C -1.590 174.789 176.300 0.132 0.000 1.141 121 M CA -0.898 54.490 55.300 0.147 0.000 0.901 121 M CB 2.083 34.749 32.600 0.112 0.000 1.687 121 M HN 0.225 nan 8.290 nan 0.000 0.449 122 V N 4.602 124.604 119.914 0.145 0.000 2.409 122 V HA 0.512 4.632 4.120 -0.000 0.000 0.291 122 V C -0.795 175.332 176.094 0.055 0.000 1.020 122 V CA -0.691 61.672 62.300 0.105 0.000 0.848 122 V CB 1.676 33.591 31.823 0.153 0.000 0.990 122 V HN 0.677 nan 8.190 nan 0.000 0.430 123 V N 4.697 124.659 119.914 0.080 0.000 2.384 123 V HA 0.706 4.826 4.120 -0.000 0.000 0.287 123 V C 0.305 176.464 176.094 0.108 0.000 1.020 123 V CA -0.283 62.077 62.300 0.100 0.000 0.850 123 V CB 1.762 33.736 31.823 0.251 0.000 0.987 123 V HN 1.028 nan 8.190 nan 0.000 0.436 124 T N 0.232 114.838 114.554 0.086 0.000 2.916 124 T HA 0.745 5.095 4.350 -0.000 0.000 0.292 124 T C 0.761 175.511 174.700 0.083 0.000 1.064 124 T CA 0.008 62.151 62.100 0.072 0.000 1.011 124 T CB 1.867 70.759 68.868 0.040 0.000 1.152 124 T HN 1.735 nan 8.240 nan 0.000 0.510 125 G N -0.046 108.793 108.800 0.066 0.000 2.176 125 G HA2 0.086 4.046 3.960 -0.000 0.000 0.253 125 G HA3 0.086 4.046 3.960 -0.000 0.000 0.253 125 G C 0.416 175.357 174.900 0.068 0.000 0.979 125 G CA 0.056 45.192 45.100 0.060 0.000 0.641 125 G HN 1.530 nan 8.290 nan 0.000 0.530 126 A N -0.286 122.585 122.820 0.085 0.000 2.425 126 A HA 0.678 4.998 4.320 -0.000 0.000 0.242 126 A C 1.224 178.844 177.584 0.061 0.000 1.077 126 A CA 1.133 53.218 52.037 0.081 0.000 0.781 126 A CB 0.373 19.438 19.000 0.109 0.000 1.020 126 A HN 0.344 nan 8.150 nan 0.000 0.494 127 K N -0.250 120.180 120.400 0.050 0.000 2.334 127 K HA 0.137 4.457 4.320 -0.000 0.000 0.195 127 K C 0.375 177.000 176.600 0.041 0.000 1.045 127 K CA 0.902 57.213 56.287 0.039 0.000 1.004 127 K CB 0.293 32.812 32.500 0.030 0.000 0.837 127 K HN 0.619 nan 8.250 nan 0.000 0.510 128 S N -0.601 115.129 115.700 0.050 0.000 2.556 128 S HA 0.150 4.620 4.470 -0.000 0.000 0.271 128 S C -0.071 174.573 174.600 0.074 0.000 1.135 128 S CA -0.634 57.598 58.200 0.053 0.000 0.858 128 S CB 1.598 64.824 63.200 0.044 0.000 1.114 128 S HN 0.079 nan 8.310 nan 0.000 0.468 129 E N 1.781 122.030 120.200 0.082 0.000 2.086 129 E HA -0.210 4.140 4.350 -0.000 0.000 0.200 129 E C 1.519 178.196 176.600 0.128 0.000 1.012 129 E CA 2.311 58.786 56.400 0.127 0.000 0.812 129 E CB -0.127 29.643 29.700 0.116 0.000 0.743 129 E HN 0.789 nan 8.360 nan 0.000 0.453 130 D N 0.688 121.128 120.400 0.066 0.000 2.117 130 D HA -0.191 4.449 4.640 -0.000 0.000 0.198 130 D C 1.194 177.493 176.300 -0.003 0.000 0.982 130 D CA 1.181 55.189 54.000 0.014 0.000 0.828 130 D CB -0.503 40.298 40.800 0.001 0.000 0.967 130 D HN 0.033 nan 8.370 nan 0.000 0.464 131 D N 0.721 121.135 120.400 0.022 0.000 2.103 131 D HA -0.174 4.466 4.640 -0.000 0.000 0.190 131 D C 2.086 178.414 176.300 0.047 0.000 0.997 131 D CA 1.623 55.634 54.000 0.019 0.000 0.833 131 D CB -0.687 40.132 40.800 0.032 0.000 0.961 131 D HN 0.124 nan 8.370 nan 0.000 0.447 132 S N -0.312 115.461 115.700 0.120 0.000 2.389 132 S HA -0.284 4.186 4.470 -0.000 0.000 0.229 132 S C 1.790 176.517 174.600 0.212 0.000 1.048 132 S CA 1.967 60.311 58.200 0.239 0.000 1.117 132 S CB -0.188 63.228 63.200 0.360 0.000 1.020 132 S HN 0.183 nan 8.310 nan 0.000 0.430 133 K N 0.436 120.830 120.400 -0.011 0.000 1.969 133 K HA -0.055 4.265 4.320 -0.000 0.000 0.216 133 K C 2.203 178.583 176.600 -0.366 0.000 1.048 133 K CA 1.623 57.537 56.287 -0.622 0.000 0.948 133 K CB -0.586 31.495 32.500 -0.699 0.000 0.726 133 K HN 0.331 nan 8.250 nan 0.000 0.442 134 L N 0.602 121.674 121.223 -0.252 0.000 2.034 134 L HA -0.309 4.031 4.340 -0.000 0.000 0.217 134 L C 2.340 179.081 176.870 -0.215 0.000 1.077 134 L CA 2.026 56.728 54.840 -0.230 0.000 0.769 134 L CB -0.644 41.326 42.059 -0.148 0.000 0.890 134 L HN 0.396 nan 8.230 nan 0.000 0.435 135 A N -0.702 122.042 122.820 -0.125 0.000 1.865 135 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 135 A C 2.325 179.847 177.584 -0.104 0.000 1.191 135 A CA 2.156 54.109 52.037 -0.140 0.000 0.623 135 A CB -0.852 18.158 19.000 0.018 0.000 0.826 135 A HN 0.593 nan 8.150 nan 0.000 0.444 136 S N 0.108 115.881 115.700 0.121 0.000 2.387 136 S HA -0.239 4.231 4.470 -0.000 0.000 0.230 136 S C 1.969 176.569 174.600 -0.001 0.000 1.035 136 S CA 1.603 59.967 58.200 0.273 0.000 1.014 136 S CB -0.427 63.067 63.200 0.490 0.000 0.836 136 S HN 0.626 nan 8.310 nan 0.000 0.466 137 R N 1.219 121.499 120.500 -0.368 0.000 2.092 137 R HA 0.032 4.372 4.340 -0.000 0.000 0.231 137 R C 2.339 178.469 176.300 -0.283 0.000 1.119 137 R CA 1.060 56.809 56.100 -0.584 0.000 0.970 137 R CB -0.228 29.631 30.300 -0.736 0.000 0.864 137 R HN 0.399 nan 8.270 nan 0.000 0.440 138 K N -0.244 119.998 120.400 -0.263 0.000 2.097 138 K HA -0.124 4.196 4.320 -0.000 0.000 0.205 138 K C 1.910 178.409 176.600 -0.168 0.000 1.050 138 K CA 1.292 57.434 56.287 -0.242 0.000 0.938 138 K CB -0.141 32.161 32.500 -0.330 0.000 0.718 138 K HN 0.104 nan 8.250 nan 0.000 0.442 139 Y N 0.983 121.267 120.300 -0.026 0.000 2.097 139 Y HA -0.259 4.291 4.550 -0.000 0.000 0.282 139 Y C 2.517 178.429 175.900 0.019 0.000 1.152 139 Y CA 1.210 59.317 58.100 0.011 0.000 1.136 139 Y CB -0.974 37.511 38.460 0.042 0.000 0.975 139 Y HN 0.075 nan 8.280 nan 0.000 0.498 140 A N 0.078 123.008 122.820 0.184 0.000 1.873 140 A HA -0.292 4.028 4.320 -0.000 0.000 0.218 140 A C 2.284 179.919 177.584 0.084 0.000 1.193 140 A CA 2.311 54.432 52.037 0.142 0.000 0.629 140 A CB -0.735 18.361 19.000 0.160 0.000 0.826 140 A HN 0.328 nan 8.150 nan 0.000 0.447 141 R N 0.292 120.804 120.500 0.020 0.000 2.105 141 R HA -0.099 4.241 4.340 -0.000 0.000 0.239 141 R C 1.797 178.115 176.300 0.030 0.000 1.135 141 R CA 1.765 57.867 56.100 0.004 0.000 0.967 141 R CB -0.712 29.558 30.300 -0.050 0.000 0.861 141 R HN 0.575 nan 8.270 nan 0.000 0.442 142 I N 0.030 120.627 120.570 0.046 0.000 2.142 142 I HA -0.278 3.892 4.170 -0.000 0.000 0.240 142 I C 2.186 178.356 176.117 0.088 0.000 1.078 142 I CA 1.496 62.835 61.300 0.066 0.000 1.343 142 I CB -0.590 37.467 38.000 0.095 0.000 1.046 142 I HN 0.147 nan 8.210 nan 0.000 0.405 143 I N 0.635 121.267 120.570 0.103 0.000 2.335 143 I HA -0.304 3.866 4.170 -0.000 0.000 0.251 143 I C 2.719 178.933 176.117 0.161 0.000 1.129 143 I CA 1.190 62.565 61.300 0.125 0.000 1.402 143 I CB -0.326 37.717 38.000 0.071 0.000 1.069 143 I HN 0.309 nan 8.210 nan 0.000 0.424 144 Q N 0.550 120.416 119.800 0.111 0.000 1.975 144 Q HA -0.235 4.104 4.340 -0.000 0.000 0.205 144 Q C 2.217 178.254 176.000 0.063 0.000 0.990 144 Q CA 1.315 57.171 55.803 0.088 0.000 0.845 144 Q CB -0.360 28.413 28.738 0.058 0.000 0.913 144 Q HN 0.410 nan 8.270 nan 0.000 0.420 145 K N 0.654 121.082 120.400 0.046 0.000 2.189 145 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 145 K C 1.954 178.563 176.600 0.014 0.000 1.046 145 K CA 1.110 57.413 56.287 0.026 0.000 0.928 145 K CB -0.350 32.168 32.500 0.029 0.000 0.720 145 K HN 0.348 nan 8.250 nan 0.000 0.458 146 I N -0.622 119.980 120.570 0.053 0.000 2.756 146 I HA -0.173 3.997 4.170 -0.000 0.000 0.262 146 I C 1.745 177.805 176.117 -0.095 0.000 1.225 146 I CA 1.034 62.347 61.300 0.021 0.000 1.472 146 I CB -0.083 38.020 38.000 0.172 0.000 1.094 146 I HN 0.437 nan 8.210 nan 0.000 0.454 147 G N 0.280 109.034 108.800 -0.076 0.000 3.435 147 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.197 147 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.197 147 G C 0.190 174.981 174.900 -0.182 0.000 1.497 147 G CA -0.654 44.307 45.100 -0.232 0.000 1.043 147 G HN 0.097 nan 8.290 nan 0.000 0.466 148 F N 2.361 122.291 119.950 -0.033 0.000 2.629 148 F HA 0.414 4.941 4.527 -0.000 0.000 0.369 148 F C 2.024 177.823 175.800 -0.001 0.000 1.125 148 F CA 0.584 58.575 58.000 -0.015 0.000 1.330 148 F CB 0.621 39.614 39.000 -0.012 0.000 1.071 148 F HN 0.407 nan 8.300 nan 0.000 0.595 149 A N 3.757 126.683 122.820 0.176 0.000 1.997 149 A HA 0.045 4.364 4.320 -0.000 0.000 0.221 149 A C 1.561 179.210 177.584 0.108 0.000 1.172 149 A CA 0.883 52.981 52.037 0.102 0.000 0.645 149 A CB -1.399 17.652 19.000 0.085 0.000 0.813 149 A HN 1.378 nan 8.150 nan 0.000 0.454 150 A N -0.645 122.259 122.820 0.139 0.000 1.944 150 A HA -0.083 4.237 4.320 -0.000 0.000 0.333 150 A C 0.246 177.898 177.584 0.113 0.000 0.907 150 A CA 1.604 53.714 52.037 0.122 0.000 1.504 150 A CB -0.576 18.503 19.000 0.131 0.000 0.639 150 A HN 0.650 nan 8.150 nan 0.000 0.219 151 K N 0.839 121.308 120.400 0.116 0.000 2.400 151 K HA 0.639 4.959 4.320 -0.000 0.000 0.246 151 K C -0.738 175.979 176.600 0.195 0.000 0.995 151 K CA -0.575 55.792 56.287 0.134 0.000 0.840 151 K CB 1.983 34.536 32.500 0.089 0.000 1.293 151 K HN 0.626 nan 8.250 nan 0.000 0.445 152 F N 2.351 122.331 119.950 0.050 0.000 2.300 152 F HA 0.248 4.774 4.527 -0.000 0.000 0.364 152 F C -0.530 175.313 175.800 0.072 0.000 1.090 152 F CA -0.164 57.875 58.000 0.064 0.000 1.200 152 F CB 0.530 39.557 39.000 0.044 0.000 1.493 152 F HN 0.489 nan 8.300 nan 0.000 0.518 153 T N 0.489 114.896 114.554 -0.244 0.000 2.906 153 T HA 0.422 4.772 4.350 -0.000 0.000 0.295 153 T C -0.311 174.251 174.700 -0.230 0.000 1.061 153 T CA -0.442 61.499 62.100 -0.265 0.000 1.000 153 T CB 1.819 70.628 68.868 -0.097 0.000 1.103 153 T HN 0.444 nan 8.240 nan 0.000 0.486 154 D N -0.757 119.527 120.400 -0.192 0.000 3.070 154 D HA -0.160 4.480 4.640 -0.000 0.000 0.210 154 D C -0.391 175.853 176.300 -0.094 0.000 1.103 154 D CA 0.808 54.741 54.000 -0.111 0.000 0.980 154 D CB -1.935 38.818 40.800 -0.079 0.000 1.100 154 D HN 0.674 nan 8.370 nan 0.000 0.423 155 F N 1.701 121.477 119.950 -0.291 0.000 2.593 155 F HA 0.146 4.673 4.527 -0.000 0.000 0.393 155 F C 0.636 176.403 175.800 -0.054 0.000 1.037 155 F CA 0.714 58.625 58.000 -0.148 0.000 1.195 155 F CB 0.293 39.216 39.000 -0.128 0.000 1.034 155 F HN -0.126 nan 8.300 nan 0.000 0.552 156 K N 7.476 127.490 120.400 -0.643 0.000 2.535 156 K HA 0.417 4.737 4.320 -0.000 0.000 0.250 156 K C -1.077 175.182 176.600 -0.567 0.000 0.948 156 K CA -0.723 55.287 56.287 -0.461 0.000 0.796 156 K CB 1.143 33.508 32.500 -0.225 0.000 1.216 156 K HN 0.647 nan 8.250 nan 0.000 0.432 157 I N 5.080 125.407 120.570 -0.405 0.000 2.505 157 I HA -0.041 4.129 4.170 -0.000 0.000 0.287 157 I C 1.058 177.085 176.117 -0.150 0.000 1.104 157 I CA 0.002 61.155 61.300 -0.245 0.000 1.387 157 I CB 1.156 39.099 38.000 -0.095 0.000 1.404 157 I HN 0.627 nan 8.210 nan 0.000 0.528 158 Q N 4.125 123.847 119.800 -0.130 0.000 2.354 158 Q HA 0.110 4.449 4.340 -0.000 0.000 0.203 158 Q C -0.021 175.947 176.000 -0.053 0.000 0.933 158 Q CA 0.465 56.216 55.803 -0.086 0.000 0.901 158 Q CB 0.121 28.813 28.738 -0.077 0.000 1.007 158 Q HN 0.774 nan 8.270 nan 0.000 0.495 159 N N -0.810 117.864 118.700 -0.044 0.000 3.134 159 N HA 0.243 4.983 4.740 -0.000 0.000 0.235 159 N C -1.971 173.529 175.510 -0.017 0.000 1.092 159 N CA -0.195 52.839 53.050 -0.026 0.000 1.038 159 N CB 0.973 39.449 38.487 -0.018 0.000 1.684 159 N HN -0.115 nan 8.380 nan 0.000 0.551 160 I N 2.559 123.118 120.570 -0.018 0.000 2.498 160 I HA 0.490 4.660 4.170 -0.000 0.000 0.290 160 I C -0.639 175.470 176.117 -0.013 0.000 1.032 160 I CA -1.113 60.177 61.300 -0.017 0.000 1.073 160 I CB 1.986 39.964 38.000 -0.037 0.000 1.251 160 I HN 0.280 nan 8.210 nan 0.000 0.426 161 V N 4.639 124.552 119.914 -0.001 0.000 2.513 161 V HA 0.824 4.943 4.120 -0.000 0.000 0.299 161 V C 0.404 176.502 176.094 0.006 0.000 1.035 161 V CA -0.420 61.886 62.300 0.010 0.000 0.889 161 V CB 1.526 33.364 31.823 0.024 0.000 0.988 161 V HN 0.910 nan 8.190 nan 0.000 0.440 162 G N 2.135 110.941 108.800 0.010 0.000 2.605 162 G HA2 0.800 4.760 3.960 -0.000 0.000 0.296 162 G HA3 0.800 4.760 3.960 -0.000 0.000 0.296 162 G C -0.875 174.039 174.900 0.022 0.000 1.304 162 G CA -0.328 44.777 45.100 0.009 0.000 0.941 162 G HN 1.018 nan 8.290 nan 0.000 0.475 163 S N -2.037 113.666 115.700 0.005 0.000 2.556 163 S HA 0.787 5.257 4.470 -0.000 0.000 0.271 163 S C -0.286 174.279 174.600 -0.059 0.000 1.135 163 S CA -0.382 57.819 58.200 0.003 0.000 0.858 163 S CB 1.088 64.302 63.200 0.023 0.000 1.114 163 S HN 1.931 nan 8.310 nan 0.000 0.468 164 C N -0.216 119.028 119.300 -0.093 0.000 3.323 164 C HA 0.935 5.395 4.460 -0.000 0.000 0.324 164 C C -1.667 173.276 174.990 -0.078 0.000 1.428 164 C CA -0.683 58.237 59.018 -0.164 0.000 1.368 164 C CB 0.795 28.272 27.740 -0.438 0.000 1.731 164 C HN 1.014 nan 8.230 nan 0.000 0.455 165 D N -0.199 120.163 120.400 -0.064 0.000 2.696 165 D HA 0.446 5.086 4.640 -0.000 0.000 0.251 165 D C 0.640 176.963 176.300 0.039 0.000 1.188 165 D CA -0.389 53.608 54.000 -0.005 0.000 0.876 165 D CB 1.985 42.781 40.800 -0.008 0.000 1.334 165 D HN 1.068 nan 8.370 nan 0.000 0.540 166 V N 1.451 121.401 119.914 0.060 0.000 3.217 166 V HA 0.140 4.260 4.120 -0.000 0.000 0.264 166 V C 0.794 176.972 176.094 0.140 0.000 1.135 166 V CA 0.630 63.019 62.300 0.147 0.000 1.142 166 V CB -1.107 30.757 31.823 0.068 0.000 0.754 166 V HN 0.804 nan 8.190 nan 0.000 0.484 167 K N 0.452 120.875 120.400 0.038 0.000 3.192 167 K HA -0.202 4.118 4.320 -0.000 0.000 0.278 167 K C -0.339 176.409 176.600 0.246 0.000 1.164 167 K CA 1.124 57.480 56.287 0.116 0.000 0.816 167 K CB -2.342 30.244 32.500 0.143 0.000 1.256 167 K HN 0.895 nan 8.250 nan 0.000 0.497 168 F N -3.330 116.666 119.950 0.077 0.000 2.641 168 F HA 0.613 5.139 4.527 -0.000 0.000 0.308 168 F C -3.000 172.833 175.800 0.056 0.000 1.105 168 F CA -3.061 54.974 58.000 0.057 0.000 0.964 168 F CB 1.023 40.052 39.000 0.048 0.000 1.294 168 F HN -0.328 nan 8.300 nan 0.000 0.442 169 P HA 0.172 nan 4.420 nan 0.000 0.266 169 P C -0.636 176.751 177.300 0.144 0.000 1.193 169 P CA 0.186 63.340 63.100 0.091 0.000 0.770 169 P CB 0.505 32.277 31.700 0.119 0.000 0.836 170 I N 2.308 122.907 120.570 0.050 0.000 2.466 170 I HA 0.303 4.473 4.170 -0.000 0.000 0.289 170 I C 0.588 176.731 176.117 0.043 0.000 1.026 170 I CA -0.823 60.510 61.300 0.056 0.000 1.078 170 I CB 2.140 40.097 38.000 -0.071 0.000 1.249 170 I HN 0.174 nan 8.210 nan 0.000 0.429 171 R N 5.425 125.985 120.500 0.099 0.000 3.247 171 R HA 0.248 4.588 4.340 -0.000 0.000 0.212 171 R C 1.176 177.431 176.300 -0.075 0.000 1.604 171 R CA -0.215 55.924 56.100 0.066 0.000 1.279 171 R CB 0.209 30.610 30.300 0.168 0.000 1.277 171 R HN 0.650 nan 8.270 nan 0.000 0.669 172 L N 1.766 122.883 121.223 -0.177 0.000 2.051 172 L HA -0.299 4.041 4.340 -0.000 0.000 0.214 172 L C 2.695 179.302 176.870 -0.438 0.000 1.076 172 L CA 1.619 56.189 54.840 -0.450 0.000 0.758 172 L CB -0.388 41.240 42.059 -0.718 0.000 0.890 172 L HN 0.595 nan 8.230 nan 0.000 0.433 173 E N 0.345 120.469 120.200 -0.127 0.000 2.153 173 E HA -0.168 4.181 4.350 -0.000 0.000 0.194 173 E C 2.048 178.683 176.600 0.058 0.000 0.988 173 E CA 1.525 57.978 56.400 0.088 0.000 0.811 173 E CB -0.583 29.229 29.700 0.187 0.000 0.746 173 E HN 0.436 nan 8.360 nan 0.000 0.466 174 G N 2.165 110.972 108.800 0.012 0.000 2.404 174 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.215 174 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.215 174 G C 1.686 176.471 174.900 -0.192 0.000 1.174 174 G CA 0.762 45.920 45.100 0.098 0.000 0.780 174 G HN 0.285 nan 8.290 nan 0.000 0.537 175 L N 0.733 121.441 121.223 -0.859 0.000 2.083 175 L HA -0.000 4.340 4.340 -0.000 0.000 0.209 175 L C 3.168 179.902 176.870 -0.227 0.000 1.083 175 L CA 1.419 55.615 54.840 -1.074 0.000 0.752 175 L CB -0.231 41.286 42.059 -0.902 0.000 0.899 175 L HN 0.287 nan 8.230 nan 0.000 0.433 176 A N -0.537 122.215 122.820 -0.113 0.000 1.978 176 A HA -0.292 4.027 4.320 -0.000 0.000 0.220 176 A C 2.020 179.693 177.584 0.148 0.000 1.170 176 A CA 1.907 53.977 52.037 0.056 0.000 0.636 176 A CB -0.821 18.263 19.000 0.140 0.000 0.810 176 A HN 0.573 nan 8.150 nan 0.000 0.448 177 F N 1.492 121.465 119.950 0.037 0.000 2.059 177 F HA -0.069 4.458 4.527 -0.000 0.000 0.289 177 F C 2.348 178.195 175.800 0.078 0.000 1.128 177 F CA 1.835 59.876 58.000 0.067 0.000 1.181 177 F CB -0.212 38.838 39.000 0.084 0.000 1.012 177 F HN 0.209 nan 8.300 nan 0.000 0.473 178 S N -1.106 114.847 115.700 0.421 0.000 2.906 178 S HA 0.027 4.497 4.470 -0.000 0.000 0.234 178 S C 0.125 174.682 174.600 -0.072 0.000 0.973 178 S CA 0.280 58.614 58.200 0.223 0.000 1.036 178 S CB -0.731 62.665 63.200 0.327 0.000 0.798 178 S HN 0.579 nan 8.310 nan 0.000 0.498 179 H N -1.259 117.911 119.070 0.168 0.000 3.594 179 H HA 0.191 4.747 4.556 -0.000 0.000 0.274 179 H C 1.576 176.969 175.328 0.107 0.000 1.120 179 H CA 0.159 56.351 56.048 0.239 0.000 1.095 179 H CB -0.090 29.875 29.762 0.339 0.000 2.723 179 H HN 0.459 nan 8.280 nan 0.000 0.812 180 G N 0.471 109.309 108.800 0.062 0.000 2.448 180 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.219 180 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.219 180 G C 1.521 176.337 174.900 -0.139 0.000 1.127 180 G CA 1.518 46.587 45.100 -0.051 0.000 0.766 180 G HN 0.276 nan 8.290 nan 0.000 0.552 181 T N 0.693 115.121 114.554 -0.209 0.000 2.760 181 T HA -0.161 4.189 4.350 -0.000 0.000 0.269 181 T C 1.708 175.963 174.700 -0.741 0.000 1.047 181 T CA 1.400 63.194 62.100 -0.510 0.000 1.139 181 T CB -0.294 68.156 68.868 -0.697 0.000 0.855 181 T HN 0.405 nan 8.240 nan 0.000 0.471 182 F N 0.066 119.875 119.950 -0.235 0.000 2.752 182 F HA 0.373 4.900 4.527 -0.000 0.000 0.310 182 F C 1.139 176.642 175.800 -0.495 0.000 1.097 182 F CA -0.504 57.213 58.000 -0.472 0.000 1.238 182 F CB 0.318 38.772 39.000 -0.910 0.000 1.061 182 F HN -0.162 nan 8.300 nan 0.000 0.591 183 S N 0.868 116.476 115.700 -0.153 0.000 2.513 183 S HA 0.454 4.924 4.470 -0.000 0.000 0.276 183 S C 0.002 174.595 174.600 -0.012 0.000 1.254 183 S CA -0.545 57.623 58.200 -0.054 0.000 1.053 183 S CB 0.771 64.004 63.200 0.056 0.000 0.958 183 S HN 0.124 nan 8.310 nan 0.000 0.491 184 S N 3.327 119.046 115.700 0.030 0.000 2.596 184 S HA 0.531 5.001 4.470 -0.000 0.000 0.318 184 S C -1.289 173.418 174.600 0.179 0.000 1.097 184 S CA -0.704 57.535 58.200 0.065 0.000 1.080 184 S CB 0.800 64.013 63.200 0.021 0.000 0.991 184 S HN 0.667 nan 8.310 nan 0.000 0.471 185 Y N 1.679 121.988 120.300 0.014 0.000 2.344 185 Y HA 0.398 4.948 4.550 -0.000 0.000 0.328 185 Y C -0.851 175.072 175.900 0.039 0.000 1.067 185 Y CA -0.887 57.233 58.100 0.032 0.000 1.247 185 Y CB 1.137 39.611 38.460 0.023 0.000 1.113 185 Y HN 0.800 nan 8.280 nan 0.000 0.465 186 E N 8.425 128.470 120.200 -0.258 0.000 2.795 186 E HA 0.264 4.614 4.350 -0.000 0.000 0.226 186 E C -2.043 174.352 176.600 -0.343 0.000 1.088 186 E CA -2.156 54.069 56.400 -0.291 0.000 0.812 186 E CB 1.198 30.842 29.700 -0.093 0.000 1.328 186 E HN 0.413 nan 8.360 nan 0.000 0.410 187 P HA -0.184 nan 4.420 nan 0.000 0.219 187 P C 0.749 177.968 177.300 -0.135 0.000 1.146 187 P CA 0.984 63.852 63.100 -0.386 0.000 0.808 187 P CB 0.485 31.946 31.700 -0.397 0.000 0.779 188 E N -1.001 119.129 120.200 -0.117 0.000 2.482 188 E HA -0.036 4.314 4.350 -0.000 0.000 0.196 188 E C 1.684 178.281 176.600 -0.006 0.000 1.047 188 E CA 0.344 56.717 56.400 -0.046 0.000 0.869 188 E CB -0.302 29.373 29.700 -0.041 0.000 0.836 188 E HN 0.284 nan 8.360 nan 0.000 0.520 189 L N -1.676 119.556 121.223 0.015 0.000 2.577 189 L HA 0.336 4.676 4.340 -0.000 0.000 0.225 189 L C -0.376 176.620 176.870 0.210 0.000 1.053 189 L CA 0.484 55.372 54.840 0.079 0.000 0.866 189 L CB 0.703 42.796 42.059 0.056 0.000 1.132 189 L HN -0.089 nan 8.230 nan 0.000 0.486 190 F N 1.105 121.059 119.950 0.007 0.000 2.630 190 F HA 0.489 5.016 4.527 -0.000 0.000 0.325 190 F C -2.206 173.663 175.800 0.114 0.000 1.184 190 F CA -1.725 56.317 58.000 0.069 0.000 1.011 190 F CB 1.455 40.500 39.000 0.075 0.000 1.268 190 F HN -0.180 nan 8.300 nan 0.000 0.480 191 P HA 0.092 nan 4.420 nan 0.000 0.239 191 P C 0.365 177.686 177.300 0.036 0.000 1.184 191 P CA 0.644 63.684 63.100 -0.100 0.000 0.760 191 P CB 0.187 31.814 31.700 -0.123 0.000 0.884 192 G N 0.543 109.254 108.800 -0.147 0.000 2.432 192 G HA2 0.496 4.456 3.960 -0.000 0.000 0.331 192 G HA3 0.496 4.456 3.960 -0.000 0.000 0.331 192 G C -1.208 173.785 174.900 0.154 0.000 1.170 192 G CA -0.423 44.537 45.100 -0.232 0.000 0.943 192 G HN 0.108 nan 8.290 nan 0.000 0.483 193 L N 1.854 123.025 121.223 -0.087 0.000 2.276 193 L HA 0.608 4.948 4.340 -0.000 0.000 0.286 193 L C -0.301 176.568 176.870 -0.001 0.000 1.061 193 L CA -1.174 53.677 54.840 0.018 0.000 0.807 193 L CB 0.481 42.395 42.059 -0.243 0.000 1.177 193 L HN 0.381 nan 8.230 nan 0.000 0.429 194 I N 6.081 126.697 120.570 0.077 0.000 2.322 194 I HA 0.204 4.374 4.170 -0.000 0.000 0.292 194 I C -0.804 175.357 176.117 0.074 0.000 1.060 194 I CA -0.191 61.138 61.300 0.048 0.000 1.309 194 I CB 0.205 38.215 38.000 0.017 0.000 1.415 194 I HN 0.579 nan 8.210 nan 0.000 0.492 195 Y N 6.500 126.784 120.300 -0.026 0.000 2.335 195 Y HA 0.447 4.997 4.550 -0.000 0.000 0.339 195 Y C 0.263 176.178 175.900 0.026 0.000 0.987 195 Y CA -0.560 57.536 58.100 -0.007 0.000 1.140 195 Y CB 0.825 39.241 38.460 -0.074 0.000 1.173 195 Y HN 0.461 nan 8.280 nan 0.000 0.486 196 R N 7.082 127.508 120.500 -0.123 0.000 2.937 196 R HA 0.231 4.571 4.340 -0.000 0.000 0.264 196 R C -0.311 176.054 176.300 0.109 0.000 1.334 196 R CA -0.422 55.691 56.100 0.023 0.000 1.516 196 R CB 0.392 30.697 30.300 0.008 0.000 1.187 196 R HN 0.762 nan 8.270 nan 0.000 0.609 197 M N 1.784 121.470 119.600 0.143 0.000 2.252 197 M HA -0.051 4.429 4.480 -0.000 0.000 0.333 197 M C 1.250 177.609 176.300 0.099 0.000 1.111 197 M CA 0.420 55.773 55.300 0.089 0.000 1.140 197 M CB 1.020 33.685 32.600 0.109 0.000 1.538 197 M HN 0.401 nan 8.290 nan 0.000 0.448 198 V N 0.253 120.219 119.914 0.087 0.000 3.379 198 V HA 0.370 4.490 4.120 -0.000 0.000 0.249 198 V C 0.361 176.493 176.094 0.064 0.000 1.184 198 V CA 0.605 62.973 62.300 0.113 0.000 1.106 198 V CB -0.007 31.930 31.823 0.190 0.000 0.826 198 V HN 0.820 nan 8.190 nan 0.000 0.465 199 K N 2.309 122.733 120.400 0.039 0.000 2.687 199 K HA 0.471 4.790 4.320 -0.000 0.000 0.249 199 K C -2.845 173.765 176.600 0.017 0.000 0.994 199 K CA -1.381 54.924 56.287 0.030 0.000 0.913 199 K CB 2.361 34.882 32.500 0.034 0.000 1.202 199 K HN 0.304 nan 8.250 nan 0.000 0.460 200 P HA 0.024 nan 4.420 nan 0.000 0.271 200 P C -0.810 176.508 177.300 0.031 0.000 1.233 200 P CA -0.436 62.679 63.100 0.025 0.000 0.789 200 P CB 0.651 32.365 31.700 0.023 0.000 0.951 201 K N 1.831 122.249 120.400 0.030 0.000 2.220 201 K HA 0.287 4.607 4.320 -0.000 0.000 0.283 201 K C -0.744 175.876 176.600 0.034 0.000 1.098 201 K CA 0.167 56.475 56.287 0.036 0.000 0.928 201 K CB -0.895 31.622 32.500 0.029 0.000 1.214 201 K HN 0.255 nan 8.250 nan 0.000 0.442 202 I N 4.428 125.026 120.570 0.047 0.000 2.686 202 I HA 0.265 4.435 4.170 -0.000 0.000 0.295 202 I C -0.899 175.260 176.117 0.070 0.000 1.114 202 I CA -1.037 60.292 61.300 0.049 0.000 1.038 202 I CB 2.157 40.185 38.000 0.046 0.000 1.238 202 I HN 0.172 nan 8.210 nan 0.000 0.420 203 V N 6.318 126.268 119.914 0.059 0.000 2.350 203 V HA 0.465 4.585 4.120 -0.000 0.000 0.276 203 V C -0.216 175.925 176.094 0.078 0.000 1.028 203 V CA -0.547 61.792 62.300 0.066 0.000 0.860 203 V CB 1.336 33.181 31.823 0.037 0.000 0.990 203 V HN 0.387 nan 8.190 nan 0.000 0.453 204 L N 5.833 127.119 121.223 0.106 0.000 2.334 204 L HA 0.597 4.937 4.340 -0.000 0.000 0.276 204 L C -0.358 176.548 176.870 0.060 0.000 1.014 204 L CA -0.334 54.559 54.840 0.089 0.000 0.815 204 L CB 1.619 43.723 42.059 0.075 0.000 1.268 204 L HN 0.394 nan 8.230 nan 0.000 0.428 205 L N 4.340 125.580 121.223 0.029 0.000 2.276 205 L HA 0.490 4.830 4.340 -0.000 0.000 0.286 205 L C -0.704 176.000 176.870 -0.277 0.000 1.024 205 L CA -0.465 54.310 54.840 -0.107 0.000 0.826 205 L CB 1.068 43.149 42.059 0.037 0.000 1.211 205 L HN 0.435 nan 8.230 nan 0.000 0.422 206 I N 3.052 123.405 120.570 -0.360 0.000 2.331 206 I HA 0.358 4.528 4.170 -0.000 0.000 0.292 206 I C -0.279 175.511 176.117 -0.544 0.000 0.998 206 I CA -0.150 60.955 61.300 -0.324 0.000 1.267 206 I CB 0.936 38.803 38.000 -0.222 0.000 1.386 206 I HN 0.297 nan 8.210 nan 0.000 0.476 207 F N 3.925 123.855 119.950 -0.032 0.000 2.480 207 F HA 0.353 4.880 4.527 -0.000 0.000 0.329 207 F C 1.407 177.163 175.800 -0.074 0.000 1.091 207 F CA -0.732 57.239 58.000 -0.049 0.000 0.972 207 F CB 1.464 40.439 39.000 -0.042 0.000 1.150 207 F HN 0.166 nan 8.300 nan 0.000 0.467 208 V N 0.728 120.712 119.914 0.117 0.000 2.313 208 V HA -0.358 3.762 4.120 -0.000 0.000 0.253 208 V C 2.116 178.233 176.094 0.039 0.000 1.070 208 V CA 2.527 64.858 62.300 0.051 0.000 1.057 208 V CB -1.154 30.709 31.823 0.066 0.000 0.653 208 V HN 0.917 nan 8.190 nan 0.000 0.450 209 S N -0.170 115.567 115.700 0.062 0.000 2.423 209 S HA 0.139 4.609 4.470 -0.000 0.000 0.231 209 S C 1.723 176.312 174.600 -0.019 0.000 1.014 209 S CA 1.356 59.568 58.200 0.020 0.000 0.965 209 S CB 0.311 63.513 63.200 0.003 0.000 0.785 209 S HN 1.285 nan 8.310 nan 0.000 0.495 210 G N 0.524 109.309 108.800 -0.024 0.000 2.296 210 G HA2 -0.125 3.834 3.960 -0.000 0.000 0.188 210 G HA3 -0.125 3.834 3.960 -0.000 0.000 0.188 210 G C -0.214 174.662 174.900 -0.039 0.000 1.000 210 G CA -0.382 44.638 45.100 -0.134 0.000 0.672 210 G HN 0.435 nan 8.290 nan 0.000 0.483 211 K N 1.575 122.003 120.400 0.047 0.000 2.322 211 K HA 0.531 4.851 4.320 -0.000 0.000 0.283 211 K C 0.132 176.859 176.600 0.213 0.000 1.042 211 K CA -0.061 56.278 56.287 0.087 0.000 0.958 211 K CB 1.536 34.055 32.500 0.032 0.000 0.984 211 K HN 0.252 nan 8.250 nan 0.000 0.473 212 I N 2.315 122.986 120.570 0.169 0.000 2.562 212 I HA 0.347 4.517 4.170 -0.000 0.000 0.301 212 I C 0.032 176.262 176.117 0.188 0.000 1.003 212 I CA -1.225 60.196 61.300 0.202 0.000 1.127 212 I CB 1.647 39.775 38.000 0.214 0.000 1.304 212 I HN 0.153 nan 8.210 nan 0.000 0.446 213 V N 6.043 126.090 119.914 0.221 0.000 2.540 213 V HA 0.509 4.629 4.120 -0.000 0.000 0.302 213 V C -0.361 175.812 176.094 0.131 0.000 1.035 213 V CA -0.578 61.827 62.300 0.175 0.000 0.873 213 V CB 2.185 34.152 31.823 0.239 0.000 0.992 213 V HN 0.418 nan 8.190 nan 0.000 0.428 214 L N 3.819 125.099 121.223 0.095 0.000 2.346 214 L HA 0.900 5.240 4.340 -0.000 0.000 0.274 214 L C -0.011 176.890 176.870 0.052 0.000 1.007 214 L CA 0.039 54.927 54.840 0.079 0.000 0.818 214 L CB 2.096 44.205 42.059 0.083 0.000 1.284 214 L HN 0.732 nan 8.230 nan 0.000 0.424 215 T N 0.106 114.687 114.554 0.045 0.000 2.853 215 T HA 0.612 4.961 4.350 -0.000 0.000 0.311 215 T C 0.265 174.976 174.700 0.019 0.000 1.307 215 T CA 0.226 62.342 62.100 0.028 0.000 1.019 215 T CB 1.570 70.458 68.868 0.033 0.000 1.264 215 T HN 0.991 nan 8.240 nan 0.000 0.497 216 G N 0.977 109.781 108.800 0.007 0.000 2.231 216 G HA2 0.128 4.088 3.960 -0.000 0.000 0.206 216 G HA3 0.128 4.088 3.960 -0.000 0.000 0.206 216 G C 0.439 175.334 174.900 -0.007 0.000 0.996 216 G CA 0.141 45.242 45.100 0.002 0.000 0.645 216 G HN 1.399 nan 8.290 nan 0.000 0.498 217 A N 0.159 122.970 122.820 -0.015 0.000 2.498 217 A HA 0.641 4.961 4.320 -0.000 0.000 0.239 217 A C 1.029 178.594 177.584 -0.031 0.000 1.068 217 A CA 1.305 53.325 52.037 -0.029 0.000 0.766 217 A CB 0.325 19.293 19.000 -0.052 0.000 1.003 217 A HN 0.362 nan 8.150 nan 0.000 0.497 218 K N -0.221 120.160 120.400 -0.031 0.000 2.374 218 K HA 0.079 4.399 4.320 -0.000 0.000 0.196 218 K C 0.140 176.720 176.600 -0.032 0.000 1.023 218 K CA 0.564 56.831 56.287 -0.034 0.000 1.103 218 K CB 0.215 32.697 32.500 -0.031 0.000 0.848 218 K HN 0.856 nan 8.250 nan 0.000 0.528 219 Q N -1.022 118.753 119.800 -0.042 0.000 2.364 219 Q HA 0.182 4.522 4.340 -0.000 0.000 0.257 219 Q C -0.132 175.806 176.000 -0.104 0.000 0.956 219 Q CA -0.682 55.092 55.803 -0.048 0.000 0.924 219 Q CB 1.011 29.735 28.738 -0.023 0.000 1.413 219 Q HN -0.066 nan 8.270 nan 0.000 0.418 220 R N 1.989 122.399 120.500 -0.150 0.000 2.270 220 R HA -0.354 3.986 4.340 -0.000 0.000 0.260 220 R C 0.578 176.581 176.300 -0.496 0.000 1.127 220 R CA 3.014 58.907 56.100 -0.345 0.000 0.969 220 R CB -0.112 30.026 30.300 -0.271 0.000 0.918 220 R HN 0.822 nan 8.270 nan 0.000 0.455 221 E N 0.244 120.313 120.200 -0.218 0.000 2.130 221 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 221 E C 1.916 178.486 176.600 -0.050 0.000 0.998 221 E CA 2.074 58.434 56.400 -0.067 0.000 0.806 221 E CB -0.121 29.600 29.700 0.035 0.000 0.738 221 E HN 0.598 nan 8.360 nan 0.000 0.459 222 E N 0.117 120.277 120.200 -0.067 0.000 2.110 222 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 222 E C 1.917 178.500 176.600 -0.029 0.000 0.988 222 E CA 0.824 57.208 56.400 -0.026 0.000 0.804 222 E CB -0.054 29.631 29.700 -0.025 0.000 0.745 222 E HN 0.198 nan 8.360 nan 0.000 0.458 223 I N 0.425 120.921 120.570 -0.123 0.000 2.179 223 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 223 I C 2.060 178.206 176.117 0.048 0.000 1.088 223 I CA 1.546 62.791 61.300 -0.092 0.000 1.357 223 I CB -1.034 36.836 38.000 -0.216 0.000 1.051 223 I HN 0.153 nan 8.210 nan 0.000 0.409 224 Y N 1.435 121.770 120.300 0.058 0.000 2.097 224 Y HA -0.230 4.320 4.550 -0.000 0.000 0.282 224 Y C 2.825 178.785 175.900 0.099 0.000 1.152 224 Y CA 0.865 59.010 58.100 0.074 0.000 1.136 224 Y CB -1.418 37.068 38.460 0.044 0.000 0.975 224 Y HN 0.265 nan 8.280 nan 0.000 0.498 225 Q N -0.300 119.630 119.800 0.217 0.000 2.047 225 Q HA -0.301 4.038 4.340 -0.000 0.000 0.211 225 Q C 2.559 178.623 176.000 0.106 0.000 1.005 225 Q CA 2.131 58.012 55.803 0.129 0.000 0.866 225 Q CB -0.558 28.228 28.738 0.080 0.000 0.938 225 Q HN 0.522 nan 8.270 nan 0.000 0.414 226 A N 0.293 123.172 122.820 0.100 0.000 1.908 226 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 226 A C 1.866 179.503 177.584 0.090 0.000 1.181 226 A CA 1.564 53.645 52.037 0.072 0.000 0.627 226 A CB -0.870 18.173 19.000 0.071 0.000 0.818 226 A HN 0.480 nan 8.150 nan 0.000 0.445 227 F N 0.595 120.570 119.950 0.041 0.000 2.084 227 F HA -0.114 4.413 4.527 -0.000 0.000 0.296 227 F C 2.262 178.097 175.800 0.059 0.000 1.111 227 F CA 2.043 60.071 58.000 0.047 0.000 1.224 227 F CB -0.195 38.848 39.000 0.071 0.000 0.991 227 F HN 0.170 nan 8.300 nan 0.000 0.471 228 E N 0.744 121.018 120.200 0.124 0.000 2.147 228 E HA -0.255 4.095 4.350 -0.000 0.000 0.199 228 E C 2.290 178.856 176.600 -0.057 0.000 1.005 228 E CA 1.324 57.732 56.400 0.012 0.000 0.810 228 E CB -0.900 28.848 29.700 0.080 0.000 0.736 228 E HN 0.515 nan 8.360 nan 0.000 0.460 229 A N 0.432 123.222 122.820 -0.049 0.000 1.855 229 A HA -0.130 4.190 4.320 -0.000 0.000 0.215 229 A C 2.248 179.741 177.584 -0.152 0.000 1.191 229 A CA 1.234 53.227 52.037 -0.073 0.000 0.613 229 A CB -0.508 18.459 19.000 -0.055 0.000 0.829 229 A HN 0.253 nan 8.150 nan 0.000 0.442 230 I N -1.471 118.957 120.570 -0.237 0.000 2.676 230 I HA -0.113 4.057 4.170 -0.000 0.000 0.259 230 I C 2.037 177.950 176.117 -0.340 0.000 1.194 230 I CA 0.677 61.763 61.300 -0.355 0.000 1.473 230 I CB -0.559 37.202 38.000 -0.399 0.000 1.096 230 I HN 0.516 nan 8.210 nan 0.000 0.443 231 Y N 2.624 122.607 120.300 -0.528 0.000 2.114 231 Y HA -0.134 4.416 4.550 -0.000 0.000 0.284 231 Y C -0.650 175.138 175.900 -0.186 0.000 1.143 231 Y CA 1.581 59.388 58.100 -0.489 0.000 1.135 231 Y CB -1.863 36.157 38.460 -0.734 0.000 0.980 231 Y HN 0.156 nan 8.280 nan 0.000 0.499 232 P HA -0.239 nan 4.420 nan 0.000 0.218 232 P C 1.779 178.991 177.300 -0.146 0.000 1.150 232 P CA 2.100 65.113 63.100 -0.145 0.000 0.841 232 P CB -0.096 31.587 31.700 -0.028 0.000 0.784 233 V N -1.063 118.776 119.914 -0.124 0.000 2.407 233 V HA -0.159 3.961 4.120 -0.000 0.000 0.245 233 V C 2.393 178.524 176.094 0.062 0.000 1.041 233 V CA 1.365 63.665 62.300 -0.000 0.000 1.040 233 V CB -1.110 30.622 31.823 -0.151 0.000 0.671 233 V HN 0.050 nan 8.190 nan 0.000 0.455 234 L N 0.140 121.301 121.223 -0.104 0.000 2.191 234 L HA -0.140 4.199 4.340 -0.000 0.000 0.212 234 L C 2.452 179.436 176.870 0.189 0.000 1.103 234 L CA 1.526 56.361 54.840 -0.009 0.000 0.769 234 L CB -0.683 41.305 42.059 -0.119 0.000 0.908 234 L HN 0.319 nan 8.230 nan 0.000 0.438 235 S N -0.706 114.951 115.700 -0.072 0.000 2.414 235 S HA -0.156 4.314 4.470 -0.000 0.000 0.227 235 S C 1.840 176.360 174.600 -0.133 0.000 1.022 235 S CA 0.886 58.980 58.200 -0.177 0.000 0.958 235 S CB -0.056 62.863 63.200 -0.469 0.000 0.797 235 S HN 0.466 nan 8.310 nan 0.000 0.493 236 E N 0.304 120.451 120.200 -0.089 0.000 2.077 236 E HA -0.101 4.248 4.350 -0.000 0.000 0.193 236 E C -0.123 176.251 176.600 -0.376 0.000 0.989 236 E CA 0.827 57.090 56.400 -0.227 0.000 0.800 236 E CB 0.007 29.566 29.700 -0.236 0.000 0.746 236 E HN 0.413 nan 8.360 nan 0.000 0.452 237 F N -0.286 119.669 119.950 0.010 0.000 2.294 237 F HA 0.479 5.006 4.527 -0.000 0.000 0.319 237 F C 0.301 176.156 175.800 0.091 0.000 1.107 237 F CA -0.394 57.629 58.000 0.037 0.000 1.094 237 F CB 0.632 39.657 39.000 0.041 0.000 1.508 237 F HN -0.091 nan 8.300 nan 0.000 0.506 238 R N 0.854 121.547 120.500 0.321 0.000 8.641 238 R HA -0.029 4.311 4.340 -0.000 0.000 0.246 238 R C -2.023 174.378 176.300 0.169 0.000 0.815 238 R CA -0.639 55.645 56.100 0.305 0.000 2.103 238 R CB -0.265 30.114 30.300 0.132 0.000 1.123 238 R HN 0.728 nan 8.270 nan 0.000 1.026 239 K N 3.132 123.639 120.400 0.179 0.000 2.202 239 K HA 0.402 4.722 4.320 -0.000 0.000 0.264 239 K C 0.078 176.723 176.600 0.076 0.000 1.010 239 K CA -0.175 56.178 56.287 0.110 0.000 0.940 239 K CB 0.639 33.202 32.500 0.104 0.000 0.983 239 K HN 0.366 nan 8.250 nan 0.000 0.475 240 M N 0.000 119.626 119.600 0.043 0.000 2.572 240 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 240 M CA 0.000 55.313 55.300 0.022 0.000 0.988 240 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 240 M HN 0.000 nan 8.290 nan 0.000 0.411