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 3pae_1_B DATA FIRST_RESID 32 DATA SEQUENCE HISSQQHEKA IKSYFDEAQT QGVIIIKEGK NLSTYGNALA RANKEYVPAS DATA SEQUENCE TFDMLNALIG LENHKATTNE IFKWDGKKRT YPMWEKDMTL GEAMALSAVP DATA SEQUENCE VYQELARRTG LELMQKEVKR VNFGNTNIGT QVDNFWLVGP LKITPVQEVN DATA SEQUENCE FADDLAHNRL PFKLETQEEV KKMLLIKEVN GSKIYAKSGW GMGVTPQVGW DATA SEQUENCE LTGWVEQANG KKIPFSLNLE MKEGMSGSIR NEITYKSLEN LGII 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 32 H HA 0.000 nan 4.556 nan 0.000 0.296 32 H C 0.000 175.320 175.328 -0.013 0.000 0.993 32 H CA 0.000 56.054 56.048 0.011 0.000 1.023 32 H CB 0.000 29.782 29.762 0.033 0.000 1.292 33 I N 3.286 123.923 120.570 0.112 0.000 2.533 33 I HA 0.049 4.224 4.170 0.009 0.000 0.284 33 I C 0.980 177.012 176.117 -0.141 0.000 1.109 33 I CA 0.034 61.261 61.300 -0.122 0.000 1.412 33 I CB 1.011 38.790 38.000 -0.368 0.000 1.396 33 I HN 0.522 nan 8.210 nan 0.000 0.543 34 S N 3.554 119.185 115.700 -0.115 0.000 2.579 34 S HA 0.045 4.521 4.470 0.009 0.000 0.275 34 S C 1.213 175.766 174.600 -0.079 0.000 1.345 34 S CA -0.205 57.967 58.200 -0.047 0.000 1.031 34 S CB 1.409 64.596 63.200 -0.022 0.000 0.892 34 S HN 0.775 nan 8.310 nan 0.000 0.529 35 S N 0.835 116.576 115.700 0.068 0.000 2.461 35 S HA -0.163 4.312 4.470 0.009 0.000 0.228 35 S C 1.798 176.470 174.600 0.120 0.000 1.005 35 S CA 0.786 59.095 58.200 0.182 0.000 0.942 35 S CB -0.733 62.591 63.200 0.206 0.000 0.776 35 S HN 0.867 nan 8.310 nan 0.000 0.514 36 Q N 0.627 120.459 119.800 0.053 0.000 2.112 36 Q HA -0.270 4.075 4.340 0.009 0.000 0.206 36 Q C 2.301 178.306 176.000 0.009 0.000 0.987 36 Q CA 1.985 57.807 55.803 0.031 0.000 0.858 36 Q CB -0.287 28.458 28.738 0.012 0.000 0.905 36 Q HN 0.615 nan 8.270 nan 0.000 0.420 37 Q N -0.392 119.380 119.800 -0.047 0.000 2.123 37 Q HA -0.131 4.215 4.340 0.009 0.000 0.199 37 Q C 1.399 177.347 176.000 -0.085 0.000 0.966 37 Q CA 2.021 57.769 55.803 -0.093 0.000 0.845 37 Q CB -0.198 28.452 28.738 -0.146 0.000 0.907 37 Q HN 0.664 nan 8.270 nan 0.000 0.439 38 H N -0.368 118.707 119.070 0.009 0.000 2.321 38 H HA -0.078 4.484 4.556 0.009 0.000 0.300 38 H C 1.857 177.192 175.328 0.012 0.000 1.087 38 H CA 1.549 57.590 56.048 -0.012 0.000 1.319 38 H CB 0.215 29.975 29.762 -0.003 0.000 1.379 38 H HN 0.391 nan 8.280 nan 0.000 0.501 39 E N 0.551 120.890 120.200 0.231 0.000 2.085 39 E HA -0.200 4.155 4.350 0.009 0.000 0.194 39 E C 2.155 178.803 176.600 0.080 0.000 0.994 39 E CA 1.071 57.604 56.400 0.221 0.000 0.801 39 E CB 0.057 29.857 29.700 0.166 0.000 0.743 39 E HN 0.358 nan 8.360 nan 0.000 0.453 40 K N 0.748 121.160 120.400 0.020 0.000 2.057 40 K HA -0.105 4.221 4.320 0.009 0.000 0.206 40 K C 2.158 178.686 176.600 -0.121 0.000 1.050 40 K CA 1.133 57.398 56.287 -0.037 0.000 0.935 40 K CB -0.103 32.376 32.500 -0.034 0.000 0.715 40 K HN 0.085 nan 8.250 nan 0.000 0.439 41 A N 1.387 124.112 122.820 -0.158 0.000 1.883 41 A HA -0.141 4.185 4.320 0.009 0.000 0.217 41 A C 2.111 179.216 177.584 -0.798 0.000 1.186 41 A CA 1.658 53.471 52.037 -0.375 0.000 0.624 41 A CB -0.593 18.288 19.000 -0.198 0.000 0.822 41 A HN 0.369 nan 8.150 nan 0.000 0.444 42 I N -0.568 119.757 120.570 -0.408 0.000 2.286 42 I HA -0.224 3.952 4.170 0.009 0.000 0.245 42 I C 2.472 178.585 176.117 -0.006 0.000 1.104 42 I CA 1.661 62.809 61.300 -0.254 0.000 1.397 42 I CB -0.220 37.824 38.000 0.073 0.000 1.072 42 I HN 0.401 nan 8.210 nan 0.000 0.417 43 K N 1.267 121.673 120.400 0.009 0.000 2.074 43 K HA -0.261 4.064 4.320 0.009 0.000 0.209 43 K C 2.289 178.918 176.600 0.048 0.000 1.048 43 K CA 2.194 58.516 56.287 0.057 0.000 0.926 43 K CB -0.183 32.315 32.500 -0.002 0.000 0.713 43 K HN 0.390 nan 8.250 nan 0.000 0.444 44 S N -0.393 115.233 115.700 -0.122 0.000 2.419 44 S HA -0.175 4.301 4.470 0.009 0.000 0.233 44 S C 1.913 176.510 174.600 -0.006 0.000 1.016 44 S CA 0.900 59.044 58.200 -0.093 0.000 0.974 44 S CB -0.782 62.331 63.200 -0.144 0.000 0.786 44 S HN 0.531 nan 8.310 nan 0.000 0.492 45 Y N 0.209 120.544 120.300 0.058 0.000 2.224 45 Y HA -0.007 4.547 4.550 0.008 0.000 0.289 45 Y C 2.089 177.914 175.900 -0.126 0.000 1.146 45 Y CA 0.859 58.914 58.100 -0.074 0.000 1.182 45 Y CB -0.505 37.849 38.460 -0.177 0.000 0.983 45 Y HN 0.245 nan 8.280 nan 0.000 0.524 46 F N 0.283 120.278 119.950 0.076 0.000 2.187 46 F HA -0.156 4.375 4.527 0.008 0.000 0.295 46 F C 1.982 177.780 175.800 -0.002 0.000 1.091 46 F CA 1.054 59.065 58.000 0.018 0.000 1.308 46 F CB -0.482 38.516 39.000 -0.002 0.000 1.030 46 F HN -0.001 nan 8.300 nan 0.000 0.487 47 D N 0.393 120.904 120.400 0.185 0.000 2.104 47 D HA -0.181 4.464 4.640 0.009 0.000 0.194 47 D C 1.995 178.330 176.300 0.058 0.000 0.994 47 D CA 1.435 55.488 54.000 0.089 0.000 0.830 47 D CB -0.411 40.421 40.800 0.053 0.000 0.959 47 D HN 0.350 nan 8.370 nan 0.000 0.452 48 E N 0.048 120.283 120.200 0.057 0.000 2.208 48 E HA 0.001 4.356 4.350 0.009 0.000 0.193 48 E C 1.710 178.315 176.600 0.008 0.000 0.988 48 E CA 0.711 57.131 56.400 0.034 0.000 0.828 48 E CB 0.041 29.769 29.700 0.048 0.000 0.763 48 E HN 0.171 nan 8.360 nan 0.000 0.478 49 A N 0.338 123.154 122.820 -0.005 0.000 2.238 49 A HA -0.065 4.261 4.320 0.009 0.000 0.208 49 A C 0.419 177.992 177.584 -0.018 0.000 1.177 49 A CA 0.124 52.137 52.037 -0.040 0.000 0.804 49 A CB -0.160 18.782 19.000 -0.098 0.000 0.823 49 A HN 0.210 nan 8.150 nan 0.000 0.482 50 Q N -0.577 119.228 119.800 0.009 0.000 2.453 50 Q HA -0.174 4.172 4.340 0.009 0.000 0.294 50 Q C 0.159 176.165 176.000 0.011 0.000 1.295 50 Q CA 1.026 56.836 55.803 0.012 0.000 0.853 50 Q CB -2.072 26.667 28.738 0.003 0.000 1.193 50 Q HN 0.631 nan 8.270 nan 0.000 0.461 51 T N -1.214 113.359 114.554 0.032 0.000 2.831 51 T HA 0.567 4.923 4.350 0.009 0.000 0.287 51 T C -1.359 173.378 174.700 0.063 0.000 1.070 51 T CA -0.610 61.508 62.100 0.030 0.000 1.010 51 T CB 1.664 70.535 68.868 0.005 0.000 1.264 51 T HN 0.159 nan 8.240 nan 0.000 0.532 52 Q N -0.017 119.800 119.800 0.029 0.000 2.333 52 Q HA 0.730 5.076 4.340 0.009 0.000 0.267 52 Q C -0.202 175.775 176.000 -0.039 0.000 1.012 52 Q CA -0.570 55.228 55.803 -0.008 0.000 0.824 52 Q CB 2.083 30.799 28.738 -0.036 0.000 1.290 52 Q HN 0.981 nan 8.270 nan 0.000 0.449 53 G N -0.100 108.599 108.800 -0.170 0.000 2.576 53 G HA2 0.586 4.552 3.960 0.009 0.000 0.290 53 G HA3 0.586 4.552 3.960 0.009 0.000 0.290 53 G C -1.934 172.515 174.900 -0.751 0.000 1.442 53 G CA -0.505 44.425 45.100 -0.282 0.000 0.792 53 G HN 0.465 nan 8.290 nan 0.000 0.491 54 V N 0.311 119.947 119.914 -0.463 0.000 2.876 54 V HA 0.844 4.970 4.120 0.009 0.000 0.312 54 V C -1.098 174.982 176.094 -0.025 0.000 1.085 54 V CA -1.014 61.072 62.300 -0.356 0.000 0.945 54 V CB 1.845 33.578 31.823 -0.150 0.000 1.017 54 V HN 0.883 nan 8.190 nan 0.000 0.428 55 I N 6.079 126.725 120.570 0.127 0.000 2.466 55 I HA 0.546 4.721 4.170 0.009 0.000 0.289 55 I C -1.202 175.096 176.117 0.301 0.000 1.026 55 I CA -0.675 60.816 61.300 0.318 0.000 1.078 55 I CB 1.417 39.671 38.000 0.424 0.000 1.249 55 I HN 0.486 nan 8.210 nan 0.000 0.429 56 I N 8.175 128.921 120.570 0.292 0.000 2.336 56 I HA 0.428 4.604 4.170 0.009 0.000 0.292 56 I C -0.219 176.091 176.117 0.321 0.000 0.991 56 I CA -0.580 60.875 61.300 0.258 0.000 1.227 56 I CB 1.225 39.347 38.000 0.204 0.000 1.366 56 I HN 0.378 nan 8.210 nan 0.000 0.466 57 I N 5.046 125.803 120.570 0.312 0.000 2.433 57 I HA 0.411 4.587 4.170 0.009 0.000 0.292 57 I C -0.108 176.145 176.117 0.227 0.000 1.001 57 I CA -0.762 60.724 61.300 0.309 0.000 1.119 57 I CB 2.190 40.380 38.000 0.318 0.000 1.289 57 I HN 0.563 nan 8.210 nan 0.000 0.438 58 K N 5.371 125.898 120.400 0.211 0.000 2.358 58 K HA 0.429 4.755 4.320 0.009 0.000 0.260 58 K C -0.766 175.922 176.600 0.146 0.000 0.956 58 K CA -0.403 55.975 56.287 0.152 0.000 0.834 58 K CB 1.373 33.950 32.500 0.129 0.000 1.102 58 K HN 0.576 nan 8.250 nan 0.000 0.431 59 E N 3.055 123.324 120.200 0.115 0.000 2.141 59 E HA 0.272 4.627 4.350 0.009 0.000 0.259 59 E C 0.241 176.880 176.600 0.065 0.000 0.883 59 E CA -0.303 56.156 56.400 0.098 0.000 0.744 59 E CB 1.486 31.241 29.700 0.092 0.000 1.150 59 E HN 0.954 nan 8.360 nan 0.000 0.420 60 G N 3.852 112.684 108.800 0.053 0.000 2.565 60 G HA2 -0.366 3.599 3.960 0.009 0.000 0.295 60 G HA3 -0.366 3.599 3.960 0.009 0.000 0.295 60 G C 0.777 175.674 174.900 -0.004 0.000 1.165 60 G CA 0.063 45.170 45.100 0.010 0.000 0.977 60 G HN 0.484 nan 8.290 nan 0.000 0.546 61 K N 1.553 121.949 120.400 -0.006 0.000 2.393 61 K HA 0.082 4.408 4.320 0.009 0.000 0.193 61 K C 0.970 177.579 176.600 0.014 0.000 1.026 61 K CA 0.061 56.344 56.287 -0.006 0.000 1.064 61 K CB -0.024 32.467 32.500 -0.015 0.000 0.833 61 K HN 0.484 nan 8.250 nan 0.000 0.521 62 N N 1.418 120.134 118.700 0.027 0.000 2.419 62 N HA 0.129 4.875 4.740 0.009 0.000 0.264 62 N C -1.001 174.539 175.510 0.050 0.000 1.031 62 N CA -0.122 52.948 53.050 0.033 0.000 0.951 62 N CB 0.619 39.127 38.487 0.035 0.000 1.101 62 N HN -0.029 nan 8.380 nan 0.000 0.488 63 L N 2.603 123.850 121.223 0.041 0.000 2.264 63 L HA 0.277 4.622 4.340 0.009 0.000 0.289 63 L C -0.131 176.753 176.870 0.023 0.000 1.044 63 L CA -0.334 54.538 54.840 0.052 0.000 0.807 63 L CB 1.480 43.565 42.059 0.044 0.000 1.192 63 L HN 0.481 nan 8.230 nan 0.000 0.425 64 S N 1.260 116.981 115.700 0.035 0.000 2.482 64 S HA 0.526 5.002 4.470 0.009 0.000 0.303 64 S C -0.338 174.166 174.600 -0.161 0.000 1.091 64 S CA -0.563 57.577 58.200 -0.099 0.000 1.057 64 S CB 1.968 65.143 63.200 -0.042 0.000 1.031 64 S HN 0.495 nan 8.310 nan 0.000 0.485 65 T N 3.436 117.784 114.554 -0.343 0.000 2.772 65 T HA 0.559 4.915 4.350 0.009 0.000 0.288 65 T C -1.211 173.227 174.700 -0.437 0.000 0.994 65 T CA -0.208 61.750 62.100 -0.237 0.000 0.951 65 T CB 0.176 68.966 68.868 -0.129 0.000 0.933 65 T HN 0.436 nan 8.240 nan 0.000 0.447 66 Y N 1.013 121.317 120.300 0.005 0.000 2.630 66 Y HA 0.824 5.380 4.550 0.009 0.000 0.337 66 Y C 0.957 176.776 175.900 -0.136 0.000 1.051 66 Y CA -0.288 57.804 58.100 -0.013 0.000 1.121 66 Y CB 2.097 40.596 38.460 0.064 0.000 1.299 66 Y HN 1.003 nan 8.280 nan 0.000 0.498 67 G N 1.062 109.858 108.800 -0.007 0.000 2.316 67 G HA2 -0.096 3.869 3.960 0.009 0.000 0.349 67 G HA3 -0.096 3.869 3.960 0.009 0.000 0.349 67 G C -0.829 173.877 174.900 -0.323 0.000 1.274 67 G CA -0.328 44.476 45.100 -0.492 0.000 1.018 67 G HN 0.937 nan 8.290 nan 0.000 0.486 68 N N -0.253 118.182 118.700 -0.442 0.000 2.204 68 N HA 0.558 5.303 4.740 0.009 0.000 0.219 68 N C 0.404 175.812 175.510 -0.171 0.000 1.151 68 N CA 1.034 53.972 53.050 -0.187 0.000 0.867 68 N CB 1.198 39.649 38.487 -0.060 0.000 1.043 68 N HN 1.787 nan 8.380 nan 0.000 0.516 69 A N 0.602 123.283 122.820 -0.231 0.000 3.422 69 A HA 0.359 4.684 4.320 0.009 0.000 0.271 69 A C 0.800 178.304 177.584 -0.134 0.000 1.104 69 A CA -0.523 51.426 52.037 -0.147 0.000 0.899 69 A CB -0.520 18.406 19.000 -0.124 0.000 1.309 69 A HN 0.129 nan 8.150 nan 0.000 0.580 70 L N 0.084 121.237 121.223 -0.117 0.000 2.081 70 L HA -0.259 4.087 4.340 0.009 0.000 0.212 70 L C 2.813 179.650 176.870 -0.056 0.000 1.080 70 L CA 1.883 56.666 54.840 -0.096 0.000 0.754 70 L CB -0.493 41.514 42.059 -0.086 0.000 0.893 70 L HN 0.695 nan 8.230 nan 0.000 0.433 71 A N 0.023 122.819 122.820 -0.040 0.000 2.178 71 A HA -0.161 4.164 4.320 0.009 0.000 0.218 71 A C 2.247 179.838 177.584 0.012 0.000 1.157 71 A CA 0.940 52.968 52.037 -0.016 0.000 0.689 71 A CB -0.499 18.492 19.000 -0.014 0.000 0.787 71 A HN 0.374 nan 8.150 nan 0.000 0.465 72 R N -0.449 120.063 120.500 0.019 0.000 2.241 72 R HA -0.049 4.297 4.340 0.009 0.000 0.224 72 R C 2.262 178.636 176.300 0.123 0.000 1.101 72 R CA 0.793 56.953 56.100 0.099 0.000 0.995 72 R CB -0.399 29.930 30.300 0.047 0.000 0.870 72 R HN 0.526 nan 8.270 nan 0.000 0.463 73 A N 1.559 124.415 122.820 0.060 0.000 1.940 73 A HA -0.182 4.144 4.320 0.009 0.000 0.219 73 A C 1.170 178.809 177.584 0.091 0.000 1.176 73 A CA 1.590 53.671 52.037 0.073 0.000 0.631 73 A CB -0.229 18.790 19.000 0.032 0.000 0.814 73 A HN 0.370 nan 8.150 nan 0.000 0.446 74 N N -0.836 117.898 118.700 0.057 0.000 2.275 74 N HA 0.170 4.915 4.740 0.009 0.000 0.236 74 N C -0.640 174.874 175.510 0.007 0.000 1.154 74 N CA -0.090 52.984 53.050 0.040 0.000 0.866 74 N CB 0.685 39.182 38.487 0.017 0.000 1.093 74 N HN 0.325 nan 8.380 nan 0.000 0.515 75 K N 1.004 121.404 120.400 -0.001 0.000 2.143 75 K HA 0.224 4.550 4.320 0.009 0.000 0.272 75 K C -0.208 176.200 176.600 -0.321 0.000 1.001 75 K CA -0.322 55.863 56.287 -0.169 0.000 0.915 75 K CB 1.420 33.788 32.500 -0.219 0.000 1.047 75 K HN 0.172 nan 8.250 nan 0.000 0.458 76 E N 2.198 122.173 120.200 -0.374 0.000 2.289 76 E HA 0.155 4.511 4.350 0.009 0.000 0.278 76 E C -1.061 175.243 176.600 -0.494 0.000 1.032 76 E CA -0.051 56.198 56.400 -0.253 0.000 0.854 76 E CB 0.645 30.275 29.700 -0.117 0.000 1.046 76 E HN 0.327 nan 8.360 nan 0.000 0.409 77 Y N -0.232 120.195 120.300 0.211 0.000 2.605 77 Y HA 0.240 4.796 4.550 0.009 0.000 0.343 77 Y C 0.063 176.167 175.900 0.340 0.000 1.036 77 Y CA -1.443 56.803 58.100 0.244 0.000 1.065 77 Y CB 1.028 39.614 38.460 0.209 0.000 1.288 77 Y HN 0.283 nan 8.280 nan 0.000 0.481 78 V N 0.629 120.824 119.914 0.469 0.000 2.673 78 V HA 0.107 4.232 4.120 0.009 0.000 0.303 78 V C -1.988 174.443 176.094 0.562 0.000 1.046 78 V CA -1.061 61.479 62.300 0.400 0.000 1.126 78 V CB 0.823 32.819 31.823 0.288 0.000 0.934 78 V HN 0.742 nan 8.190 nan 0.000 0.487 79 P HA 0.033 nan 4.420 nan 0.000 0.223 79 P C 0.988 178.416 177.300 0.214 0.000 1.151 79 P CA 1.835 65.033 63.100 0.163 0.000 0.787 79 P CB 0.104 31.973 31.700 0.282 0.000 0.788 80 A N -0.200 122.847 122.820 0.378 0.000 5.277 80 A HA -0.297 4.028 4.320 0.009 0.000 0.304 80 A C 2.021 179.867 177.584 0.436 0.000 1.976 80 A CA 1.993 54.272 52.037 0.403 0.000 0.715 80 A CB -2.429 16.850 19.000 0.466 0.000 1.275 80 A HN 0.200 nan 8.150 nan 0.000 0.367 81 S N 0.005 115.889 115.700 0.308 0.000 2.414 81 S HA -0.039 4.437 4.470 0.009 0.000 0.227 81 S C 2.079 176.670 174.600 -0.015 0.000 1.022 81 S CA 2.366 60.666 58.200 0.167 0.000 0.958 81 S CB -0.721 62.574 63.200 0.159 0.000 0.797 81 S HN 1.722 nan 8.310 nan 0.000 0.493 82 T N 0.591 115.132 114.554 -0.022 0.000 2.714 82 T HA -0.259 4.097 4.350 0.009 0.000 0.268 82 T C 1.466 176.038 174.700 -0.214 0.000 1.036 82 T CA 1.455 63.467 62.100 -0.147 0.000 1.148 82 T CB -0.924 67.739 68.868 -0.342 0.000 0.856 82 T HN 0.343 nan 8.240 nan 0.000 0.462 83 F N 3.008 122.755 119.950 -0.338 0.000 2.307 83 F HA -0.040 4.492 4.527 0.009 0.000 0.301 83 F C 1.587 176.958 175.800 -0.715 0.000 1.076 83 F CA 1.134 58.789 58.000 -0.576 0.000 1.383 83 F CB -0.583 38.068 39.000 -0.581 0.000 1.055 83 F HN 0.083 nan 8.300 nan 0.000 0.526 84 D N 0.249 120.217 120.400 -0.721 0.000 2.172 84 D HA -0.292 4.354 4.640 0.009 0.000 0.196 84 D C 2.328 178.128 176.300 -0.833 0.000 0.999 84 D CA 1.892 55.270 54.000 -1.037 0.000 0.856 84 D CB -0.442 39.674 40.800 -1.141 0.000 0.934 84 D HN 0.357 nan 8.370 nan 0.000 0.453 85 M N -0.537 118.727 119.600 -0.561 0.000 2.080 85 M HA -0.159 4.326 4.480 0.009 0.000 0.260 85 M C 2.150 178.213 176.300 -0.395 0.000 1.068 85 M CA 1.011 56.120 55.300 -0.317 0.000 1.109 85 M CB -0.203 32.387 32.600 -0.015 0.000 1.342 85 M HN 0.068 nan 8.290 nan 0.000 0.405 86 L N 0.593 121.399 121.223 -0.696 0.000 2.131 86 L HA -0.078 4.268 4.340 0.009 0.000 0.206 86 L C 2.072 178.434 176.870 -0.846 0.000 1.087 86 L CA 1.645 56.031 54.840 -0.756 0.000 0.767 86 L CB -0.984 40.370 42.059 -1.175 0.000 0.917 86 L HN 0.253 nan 8.230 nan 0.000 0.441 87 N N 0.467 118.466 118.700 -1.168 0.000 2.061 87 N HA -0.226 4.519 4.740 0.009 0.000 0.193 87 N C 1.778 177.090 175.510 -0.330 0.000 1.030 87 N CA 1.916 54.562 53.050 -0.672 0.000 0.856 87 N CB -0.198 37.913 38.487 -0.626 0.000 1.023 87 N HN 0.509 nan 8.380 nan 0.000 0.424 88 A N 0.807 123.454 122.820 -0.288 0.000 1.898 88 A HA -0.034 4.291 4.320 0.009 0.000 0.216 88 A C 2.589 180.016 177.584 -0.262 0.000 1.181 88 A CA 0.973 52.926 52.037 -0.140 0.000 0.620 88 A CB -0.748 18.215 19.000 -0.061 0.000 0.819 88 A HN 0.352 nan 8.150 nan 0.000 0.442 89 L N -0.537 120.434 121.223 -0.421 0.000 2.012 89 L HA -0.219 4.126 4.340 0.009 0.000 0.210 89 L C 2.499 178.954 176.870 -0.692 0.000 1.073 89 L CA 1.521 55.940 54.840 -0.701 0.000 0.748 89 L CB -0.513 40.872 42.059 -1.123 0.000 0.891 89 L HN 0.385 nan 8.230 nan 0.000 0.431 90 I N -0.547 119.744 120.570 -0.465 0.000 2.202 90 I HA -0.193 3.983 4.170 0.009 0.000 0.242 90 I C 2.619 178.678 176.117 -0.096 0.000 1.091 90 I CA 1.418 62.627 61.300 -0.152 0.000 1.368 90 I CB -0.847 37.131 38.000 -0.036 0.000 1.058 90 I HN 0.285 nan 8.210 nan 0.000 0.410 91 G N 0.973 109.708 108.800 -0.107 0.000 2.418 91 G HA2 -0.174 3.791 3.960 0.009 0.000 0.217 91 G HA3 -0.174 3.791 3.960 0.009 0.000 0.217 91 G C 1.715 176.573 174.900 -0.071 0.000 1.158 91 G CA 0.494 45.566 45.100 -0.047 0.000 0.771 91 G HN 0.239 nan 8.290 nan 0.000 0.545 92 L N -0.098 121.051 121.223 -0.124 0.000 2.027 92 L HA 0.010 4.356 4.340 0.009 0.000 0.206 92 L C 2.749 179.485 176.870 -0.223 0.000 1.074 92 L CA 1.448 56.207 54.840 -0.135 0.000 0.745 92 L CB -0.369 41.611 42.059 -0.130 0.000 0.898 92 L HN 0.254 nan 8.230 nan 0.000 0.433 93 E N 0.671 120.750 120.200 -0.202 0.000 2.085 93 E HA -0.208 4.148 4.350 0.009 0.000 0.194 93 E C 1.446 177.880 176.600 -0.277 0.000 0.994 93 E CA 1.318 57.623 56.400 -0.159 0.000 0.801 93 E CB 0.040 29.793 29.700 0.090 0.000 0.743 93 E HN 0.364 nan 8.360 nan 0.000 0.453 94 N N -0.017 118.584 118.700 -0.166 0.000 2.276 94 N HA 0.009 4.755 4.740 0.009 0.000 0.212 94 N C -0.745 174.756 175.510 -0.016 0.000 1.127 94 N CA 0.451 53.461 53.050 -0.068 0.000 0.834 94 N CB 0.085 38.594 38.487 0.036 0.000 1.014 94 N HN 0.297 nan 8.380 nan 0.000 0.491 95 H N -0.568 118.521 119.070 0.032 0.000 2.713 95 H HA -0.112 4.450 4.556 0.009 0.000 0.311 95 H C 0.537 175.881 175.328 0.026 0.000 1.175 95 H CA 0.511 56.574 56.048 0.024 0.000 1.143 95 H CB -0.939 28.835 29.762 0.019 0.000 1.434 95 H HN 0.088 nan 8.280 nan 0.000 0.418 96 K N -0.645 119.805 120.400 0.084 0.000 2.404 96 K HA 0.613 4.939 4.320 0.009 0.000 0.194 96 K C 0.793 177.446 176.600 0.089 0.000 1.023 96 K CA 0.857 57.193 56.287 0.083 0.000 1.094 96 K CB 0.946 33.493 32.500 0.078 0.000 0.841 96 K HN 0.469 nan 8.250 nan 0.000 0.523 97 A N 0.359 123.231 122.820 0.085 0.000 2.567 97 A HA 0.506 4.831 4.320 0.009 0.000 0.291 97 A C -0.762 176.868 177.584 0.075 0.000 1.048 97 A CA -0.624 51.475 52.037 0.103 0.000 0.661 97 A CB 0.878 20.030 19.000 0.253 0.000 1.288 97 A HN 0.100 nan 8.150 nan 0.000 0.424 98 T N -2.463 112.133 114.554 0.071 0.000 2.930 98 T HA 0.600 4.955 4.350 0.009 0.000 0.290 98 T C 0.964 175.707 174.700 0.070 0.000 1.052 98 T CA 0.307 62.441 62.100 0.057 0.000 1.017 98 T CB 1.154 70.045 68.868 0.039 0.000 1.137 98 T HN 1.646 nan 8.240 nan 0.000 0.511 99 T N -1.040 113.543 114.554 0.049 0.000 3.113 99 T HA -0.047 4.309 4.350 0.009 0.000 0.263 99 T C 1.225 175.958 174.700 0.055 0.000 1.143 99 T CA 0.938 63.067 62.100 0.049 0.000 1.090 99 T CB -0.602 68.284 68.868 0.030 0.000 0.922 99 T HN 0.799 nan 8.240 nan 0.000 0.521 100 N N 0.299 119.028 118.700 0.048 0.000 2.227 100 N HA 0.033 4.779 4.740 0.009 0.000 0.196 100 N C 0.364 175.898 175.510 0.040 0.000 1.142 100 N CA -0.290 52.784 53.050 0.041 0.000 0.887 100 N CB 0.164 38.666 38.487 0.025 0.000 1.022 100 N HN 0.559 nan 8.380 nan 0.000 0.500 101 E N 1.443 121.666 120.200 0.038 0.000 2.452 101 E HA 0.073 4.428 4.350 0.009 0.000 0.261 101 E C -0.682 175.932 176.600 0.023 0.000 0.987 101 E CA -0.028 56.357 56.400 -0.025 0.000 0.926 101 E CB 0.623 30.256 29.700 -0.111 0.000 0.934 101 E HN 0.224 nan 8.360 nan 0.000 0.452 102 I N 5.189 125.737 120.570 -0.036 0.000 2.312 102 I HA 0.150 4.325 4.170 0.009 0.000 0.290 102 I C -0.632 175.473 176.117 -0.020 0.000 1.008 102 I CA -0.625 60.703 61.300 0.048 0.000 1.226 102 I CB 0.592 38.614 38.000 0.037 0.000 1.371 102 I HN 0.442 nan 8.210 nan 0.000 0.468 103 F N 6.472 126.409 119.950 -0.021 0.000 2.438 103 F HA 0.246 4.779 4.527 0.010 0.000 0.360 103 F C 0.815 176.631 175.800 0.028 0.000 1.118 103 F CA -0.513 57.476 58.000 -0.019 0.000 1.164 103 F CB 0.288 39.249 39.000 -0.066 0.000 1.131 103 F HN 0.255 nan 8.300 nan 0.000 0.527 104 K N 2.978 123.458 120.400 0.134 0.000 2.350 104 K HA -0.051 4.274 4.320 0.009 0.000 0.279 104 K C -0.369 176.370 176.600 0.231 0.000 1.027 104 K CA -0.463 55.914 56.287 0.150 0.000 0.969 104 K CB 0.577 33.117 32.500 0.067 0.000 0.954 104 K HN 0.657 nan 8.250 nan 0.000 0.474 105 W N 5.293 126.631 121.300 0.064 0.000 2.322 105 W HA -0.045 4.621 4.660 0.009 0.000 0.328 105 W C 0.714 177.264 176.519 0.052 0.000 1.395 105 W CA -0.343 57.041 57.345 0.065 0.000 1.267 105 W CB 0.264 29.767 29.460 0.071 0.000 1.259 105 W HN 0.693 nan 8.180 nan 0.000 0.560 106 D N 2.944 123.212 120.400 -0.221 0.000 2.371 106 D HA 0.017 4.662 4.640 0.009 0.000 0.221 106 D C 1.712 177.597 176.300 -0.692 0.000 0.986 106 D CA 0.972 54.776 54.000 -0.327 0.000 0.899 106 D CB -0.406 40.313 40.800 -0.134 0.000 0.902 106 D HN 0.780 nan 8.370 nan 0.000 0.530 107 G N -0.198 107.603 108.800 -1.664 0.000 2.175 107 G HA2 -0.287 3.679 3.960 0.009 0.000 0.244 107 G HA3 -0.287 3.679 3.960 0.009 0.000 0.244 107 G C 0.133 174.514 174.900 -0.865 0.000 0.982 107 G CA 0.108 44.110 45.100 -1.830 0.000 0.641 107 G HN 0.482 nan 8.290 nan 0.000 0.527 108 K N 0.782 120.951 120.400 -0.385 0.000 2.185 108 K HA 0.415 4.740 4.320 0.009 0.000 0.271 108 K C 0.649 177.472 176.600 0.373 0.000 1.013 108 K CA -0.529 55.782 56.287 0.039 0.000 0.943 108 K CB 1.168 33.689 32.500 0.035 0.000 0.998 108 K HN 0.256 nan 8.250 nan 0.000 0.468 109 K N 2.923 123.483 120.400 0.267 0.000 2.489 109 K HA -0.041 4.285 4.320 0.009 0.000 0.278 109 K C -0.363 176.377 176.600 0.233 0.000 1.000 109 K CA 0.274 56.714 56.287 0.255 0.000 1.012 109 K CB 0.560 33.137 32.500 0.128 0.000 0.903 109 K HN 0.400 nan 8.250 nan 0.000 0.485 110 R N 2.401 123.022 120.500 0.203 0.000 2.828 110 R HA 0.179 4.525 4.340 0.009 0.000 0.264 110 R C 1.044 177.342 176.300 -0.002 0.000 1.022 110 R CA -0.648 55.573 56.100 0.203 0.000 1.021 110 R CB 1.246 31.751 30.300 0.342 0.000 1.163 110 R HN 0.769 nan 8.270 nan 0.000 0.494 111 T N 0.468 114.972 114.554 -0.084 0.000 2.759 111 T HA -0.124 4.232 4.350 0.009 0.000 0.269 111 T C 0.146 174.297 174.700 -0.916 0.000 1.042 111 T CA 1.691 63.475 62.100 -0.527 0.000 1.140 111 T CB -0.183 68.288 68.868 -0.662 0.000 0.864 111 T HN 0.409 nan 8.240 nan 0.000 0.455 112 Y N 0.318 120.295 120.300 -0.538 0.000 2.350 112 Y HA 0.348 4.902 4.550 0.007 0.000 0.338 112 Y C -1.935 173.731 175.900 -0.390 0.000 0.961 112 Y CA -2.958 54.777 58.100 -0.607 0.000 1.100 112 Y CB 1.564 39.377 38.460 -1.080 0.000 1.179 112 Y HN -0.137 nan 8.280 nan 0.000 0.454 113 P HA -0.206 nan 4.420 nan 0.000 0.222 113 P C 1.266 178.491 177.300 -0.124 0.000 1.147 113 P CA 1.594 64.617 63.100 -0.127 0.000 0.790 113 P CB 0.045 31.684 31.700 -0.101 0.000 0.780 114 M N -4.444 115.096 119.600 -0.100 0.000 2.446 114 M HA -0.040 4.446 4.480 0.009 0.000 0.263 114 M C 1.170 177.534 176.300 0.108 0.000 1.066 114 M CA 1.634 56.914 55.300 -0.033 0.000 1.087 114 M CB -0.951 31.629 32.600 -0.033 0.000 1.406 114 M HN -0.176 nan 8.290 nan 0.000 0.459 115 W N 2.212 123.469 121.300 -0.073 0.000 3.256 115 W HA 0.207 4.875 4.660 0.013 0.000 0.269 115 W C 0.250 176.588 176.519 -0.301 0.000 1.310 115 W CA -0.084 57.206 57.345 -0.092 0.000 1.673 115 W CB -0.650 28.823 29.460 0.023 0.000 1.115 115 W HN 0.370 nan 8.180 nan 0.000 0.686 116 E N 1.588 121.575 120.200 -0.355 0.000 2.261 116 E HA 0.129 4.484 4.350 0.009 0.000 0.308 116 E C 0.221 176.145 176.600 -1.128 0.000 1.400 116 E CA 0.110 55.735 56.400 -1.292 0.000 1.542 116 E CB -0.446 28.499 29.700 -1.259 0.000 1.369 116 E HN 0.161 nan 8.360 nan 0.000 0.493 117 K N -0.782 119.326 120.400 -0.486 0.000 2.615 117 K HA 0.316 4.642 4.320 0.009 0.000 0.291 117 K C -1.531 175.138 176.600 0.115 0.000 1.017 117 K CA -1.067 55.168 56.287 -0.087 0.000 0.882 117 K CB 1.088 33.547 32.500 -0.068 0.000 1.522 117 K HN -0.232 nan 8.250 nan 0.000 0.412 118 D N 2.312 122.806 120.400 0.156 0.000 2.350 118 D HA 0.323 4.969 4.640 0.009 0.000 0.249 118 D C 0.015 176.382 176.300 0.112 0.000 1.119 118 D CA 0.199 54.295 54.000 0.160 0.000 0.886 118 D CB 0.885 41.769 40.800 0.139 0.000 1.195 118 D HN 0.606 nan 8.370 nan 0.000 0.437 119 M N -1.259 118.418 119.600 0.127 0.000 2.603 119 M HA 0.398 4.884 4.480 0.009 0.000 0.275 119 M C -0.544 175.839 176.300 0.138 0.000 1.226 119 M CA -0.948 54.408 55.300 0.092 0.000 0.870 119 M CB 2.030 34.653 32.600 0.039 0.000 1.716 119 M HN 0.201 nan 8.290 nan 0.000 0.482 120 T N -0.674 113.938 114.554 0.096 0.000 2.816 120 T HA 0.436 4.791 4.350 0.009 0.000 0.282 120 T C 1.158 175.845 174.700 -0.022 0.000 0.993 120 T CA -0.845 61.324 62.100 0.116 0.000 0.994 120 T CB 0.903 69.818 68.868 0.078 0.000 1.025 120 T HN 0.749 nan 8.240 nan 0.000 0.529 121 L N 0.895 122.078 121.223 -0.067 0.000 2.042 121 L HA -0.011 4.335 4.340 0.009 0.000 0.210 121 L C 3.031 179.879 176.870 -0.037 0.000 1.076 121 L CA 1.808 56.519 54.840 -0.215 0.000 0.749 121 L CB -1.213 40.765 42.059 -0.135 0.000 0.893 121 L HN 1.016 nan 8.230 nan 0.000 0.432 122 G N -0.414 108.391 108.800 0.009 0.000 2.418 122 G HA2 -0.229 3.737 3.960 0.009 0.000 0.217 122 G HA3 -0.229 3.737 3.960 0.009 0.000 0.217 122 G C 1.409 176.326 174.900 0.028 0.000 1.158 122 G CA 0.623 45.741 45.100 0.030 0.000 0.771 122 G HN 0.442 nan 8.290 nan 0.000 0.545 123 E N 0.579 120.790 120.200 0.018 0.000 2.106 123 E HA 0.032 4.387 4.350 0.009 0.000 0.192 123 E C 2.875 179.487 176.600 0.019 0.000 0.984 123 E CA 0.717 57.130 56.400 0.022 0.000 0.806 123 E CB -0.170 29.545 29.700 0.024 0.000 0.750 123 E HN 0.407 nan 8.360 nan 0.000 0.458 124 A N 0.993 123.801 122.820 -0.020 0.000 1.969 124 A HA -0.180 4.146 4.320 0.009 0.000 0.218 124 A C 2.119 179.783 177.584 0.134 0.000 1.169 124 A CA 1.310 53.330 52.037 -0.029 0.000 0.635 124 A CB -0.378 18.471 19.000 -0.252 0.000 0.810 124 A HN 0.185 nan 8.150 nan 0.000 0.445 125 M N 0.215 119.917 119.600 0.169 0.000 2.086 125 M HA -0.064 4.422 4.480 0.009 0.000 0.261 125 M C 2.170 178.494 176.300 0.039 0.000 1.067 125 M CA 1.926 57.277 55.300 0.086 0.000 1.116 125 M CB -0.472 32.154 32.600 0.043 0.000 1.348 125 M HN 0.362 nan 8.290 nan 0.000 0.407 126 A N -0.451 122.396 122.820 0.044 0.000 1.933 126 A HA -0.060 4.265 4.320 0.009 0.000 0.218 126 A C 2.034 179.660 177.584 0.071 0.000 1.175 126 A CA 1.503 53.565 52.037 0.041 0.000 0.628 126 A CB -0.981 18.037 19.000 0.031 0.000 0.814 126 A HN 0.573 nan 8.150 nan 0.000 0.444 127 L N -0.999 120.282 121.223 0.098 0.000 2.591 127 L HA 0.087 4.432 4.340 0.009 0.000 0.228 127 L C 0.847 177.871 176.870 0.257 0.000 1.133 127 L CA 0.304 55.253 54.840 0.183 0.000 0.880 127 L CB -0.063 42.135 42.059 0.232 0.000 1.033 127 L HN 0.290 nan 8.230 nan 0.000 0.450 128 S N 0.734 116.513 115.700 0.132 0.000 3.614 128 S HA -0.209 4.266 4.470 0.009 0.000 0.360 128 S C 0.764 175.313 174.600 -0.085 0.000 1.023 128 S CA 0.393 58.652 58.200 0.098 0.000 1.114 128 S CB -0.850 62.467 63.200 0.194 0.000 0.907 128 S HN 0.513 nan 8.310 nan 0.000 0.470 129 A N 0.697 123.309 122.820 -0.346 0.000 2.655 129 A HA 0.439 4.765 4.320 0.009 0.000 0.297 129 A C 1.269 178.438 177.584 -0.691 0.000 1.461 129 A CA 0.444 51.809 52.037 -1.120 0.000 1.146 129 A CB 0.144 18.717 19.000 -0.712 0.000 1.108 129 A HN 0.811 nan 8.150 nan 0.000 0.550 130 V N 4.217 123.666 119.914 -0.774 0.000 2.469 130 V HA -0.114 4.011 4.120 0.009 0.000 0.251 130 V C -0.505 175.514 176.094 -0.126 0.000 1.064 130 V CA 2.526 64.707 62.300 -0.200 0.000 1.066 130 V CB -0.634 31.183 31.823 -0.009 0.000 0.667 130 V HN 0.702 nan 8.190 nan 0.000 0.461 131 P HA -0.092 nan 4.420 nan 0.000 0.220 131 P C 1.828 179.074 177.300 -0.091 0.000 1.148 131 P CA 1.270 64.329 63.100 -0.068 0.000 0.803 131 P CB -0.065 31.636 31.700 0.002 0.000 0.782 132 V N -1.877 117.891 119.914 -0.244 0.000 2.379 132 V HA -0.211 3.915 4.120 0.009 0.000 0.245 132 V C 2.060 177.805 176.094 -0.581 0.000 1.044 132 V CA 1.644 63.671 62.300 -0.455 0.000 1.036 132 V CB -1.365 30.048 31.823 -0.683 0.000 0.664 132 V HN 0.051 nan 8.190 nan 0.000 0.453 133 Y N 0.222 120.380 120.300 -0.237 0.000 2.373 133 Y HA -0.147 4.409 4.550 0.009 0.000 0.293 133 Y C 2.664 178.554 175.900 -0.016 0.000 1.129 133 Y CA 1.185 59.164 58.100 -0.201 0.000 1.226 133 Y CB -0.162 38.144 38.460 -0.257 0.000 1.000 133 Y HN 0.283 nan 8.280 nan 0.000 0.549 134 Q N -0.207 119.723 119.800 0.217 0.000 2.119 134 Q HA -0.225 4.121 4.340 0.009 0.000 0.201 134 Q C 2.069 178.177 176.000 0.180 0.000 0.972 134 Q CA 1.591 57.575 55.803 0.300 0.000 0.847 134 Q CB -0.030 28.833 28.738 0.209 0.000 0.903 134 Q HN 0.405 nan 8.270 nan 0.000 0.433 135 E N 0.971 121.227 120.200 0.092 0.000 2.047 135 E HA -0.200 4.156 4.350 0.009 0.000 0.191 135 E C 1.768 178.446 176.600 0.130 0.000 0.987 135 E CA 0.754 57.227 56.400 0.121 0.000 0.799 135 E CB -0.310 29.492 29.700 0.170 0.000 0.752 135 E HN 0.208 nan 8.360 nan 0.000 0.449 136 L N 0.532 121.778 121.223 0.039 0.000 2.043 136 L HA -0.118 4.228 4.340 0.009 0.000 0.212 136 L C 2.308 179.239 176.870 0.102 0.000 1.075 136 L CA 2.355 57.225 54.840 0.049 0.000 0.752 136 L CB -1.103 40.884 42.059 -0.119 0.000 0.891 136 L HN 0.262 nan 8.230 nan 0.000 0.432 137 A N -0.604 122.298 122.820 0.136 0.000 1.908 137 A HA -0.245 4.080 4.320 0.009 0.000 0.218 137 A C 2.403 180.119 177.584 0.220 0.000 1.181 137 A CA 1.917 54.090 52.037 0.227 0.000 0.627 137 A CB -0.571 18.658 19.000 0.381 0.000 0.818 137 A HN 0.506 nan 8.150 nan 0.000 0.445 138 R N -0.771 119.845 120.500 0.193 0.000 2.120 138 R HA -0.096 4.250 4.340 0.009 0.000 0.234 138 R C 2.453 178.828 176.300 0.124 0.000 1.123 138 R CA 1.509 57.702 56.100 0.155 0.000 0.975 138 R CB -0.263 30.116 30.300 0.131 0.000 0.866 138 R HN 0.523 nan 8.270 nan 0.000 0.446 139 R N -0.493 120.079 120.500 0.121 0.000 2.066 139 R HA -0.038 4.307 4.340 0.009 0.000 0.232 139 R C 2.272 178.630 176.300 0.097 0.000 1.131 139 R CA 1.691 57.850 56.100 0.100 0.000 0.955 139 R CB -0.432 29.931 30.300 0.105 0.000 0.851 139 R HN 0.148 nan 8.270 nan 0.000 0.432 140 T N -0.095 114.524 114.554 0.109 0.000 2.684 140 T HA -0.023 4.332 4.350 0.009 0.000 0.267 140 T C 0.954 175.716 174.700 0.104 0.000 1.036 140 T CA 1.350 63.512 62.100 0.104 0.000 1.148 140 T CB -0.462 68.476 68.868 0.117 0.000 0.863 140 T HN 0.655 nan 8.240 nan 0.000 0.436 141 G N 0.068 108.942 108.800 0.123 0.000 2.712 141 G HA2 -0.094 3.872 3.960 0.009 0.000 0.686 141 G HA3 -0.094 3.872 3.960 0.009 0.000 0.686 141 G C 0.226 175.188 174.900 0.103 0.000 1.321 141 G CA -0.255 44.911 45.100 0.109 0.000 0.813 141 G HN 0.324 nan 8.290 nan 0.000 0.599 142 L N 0.533 121.808 121.223 0.088 0.000 1.989 142 L HA 0.029 4.375 4.340 0.009 0.000 0.211 142 L C 2.660 179.543 176.870 0.023 0.000 1.071 142 L CA 3.140 58.014 54.840 0.057 0.000 0.749 142 L CB -0.467 41.620 42.059 0.047 0.000 0.890 142 L HN 0.923 nan 8.230 nan 0.000 0.431 143 E N -0.813 119.404 120.200 0.028 0.000 2.038 143 E HA -0.280 4.075 4.350 0.009 0.000 0.195 143 E C 2.207 178.820 176.600 0.023 0.000 1.000 143 E CA 1.655 58.066 56.400 0.018 0.000 0.803 143 E CB -0.289 29.425 29.700 0.022 0.000 0.750 143 E HN 0.410 nan 8.360 nan 0.000 0.448 144 L N 0.609 121.856 121.223 0.040 0.000 2.083 144 L HA -0.131 4.215 4.340 0.009 0.000 0.209 144 L C 2.363 179.265 176.870 0.055 0.000 1.083 144 L CA 1.679 56.548 54.840 0.049 0.000 0.752 144 L CB -0.519 41.577 42.059 0.062 0.000 0.899 144 L HN 0.284 nan 8.230 nan 0.000 0.433 145 M N -0.852 118.781 119.600 0.056 0.000 2.099 145 M HA -0.200 4.286 4.480 0.009 0.000 0.262 145 M C 2.263 178.559 176.300 -0.007 0.000 1.067 145 M CA 1.858 57.195 55.300 0.062 0.000 1.124 145 M CB -0.534 32.117 32.600 0.086 0.000 1.353 145 M HN 0.368 nan 8.290 nan 0.000 0.410 146 Q N 0.330 120.094 119.800 -0.060 0.000 2.096 146 Q HA -0.177 4.168 4.340 0.009 0.000 0.204 146 Q C 1.862 177.853 176.000 -0.015 0.000 0.982 146 Q CA 2.160 57.918 55.803 -0.075 0.000 0.850 146 Q CB -0.239 28.453 28.738 -0.076 0.000 0.901 146 Q HN 0.591 nan 8.270 nan 0.000 0.422 147 K N -0.196 120.207 120.400 0.005 0.000 2.057 147 K HA -0.141 4.184 4.320 0.009 0.000 0.207 147 K C 2.044 178.661 176.600 0.029 0.000 1.049 147 K CA 1.356 57.652 56.287 0.015 0.000 0.931 147 K CB -0.018 32.493 32.500 0.017 0.000 0.714 147 K HN 0.206 nan 8.250 nan 0.000 0.440 148 E N 0.501 120.732 120.200 0.053 0.000 2.072 148 E HA -0.105 4.251 4.350 0.009 0.000 0.190 148 E C 2.216 178.880 176.600 0.106 0.000 0.982 148 E CA 0.801 57.251 56.400 0.084 0.000 0.803 148 E CB -0.195 29.589 29.700 0.139 0.000 0.755 148 E HN 0.046 nan 8.360 nan 0.000 0.453 149 V N 1.483 121.464 119.914 0.112 0.000 2.343 149 V HA -0.251 3.874 4.120 0.009 0.000 0.247 149 V C 2.391 178.565 176.094 0.133 0.000 1.051 149 V CA 1.704 64.097 62.300 0.154 0.000 1.036 149 V CB -0.386 31.518 31.823 0.135 0.000 0.654 149 V HN 0.126 nan 8.190 nan 0.000 0.451 150 K N 0.196 120.639 120.400 0.072 0.000 2.020 150 K HA -0.210 4.116 4.320 0.009 0.000 0.212 150 K C 2.358 178.987 176.600 0.048 0.000 1.050 150 K CA 1.779 58.098 56.287 0.053 0.000 0.929 150 K CB -0.369 32.145 32.500 0.025 0.000 0.714 150 K HN 0.260 nan 8.250 nan 0.000 0.443 151 R N -0.067 120.450 120.500 0.028 0.000 2.120 151 R HA -0.094 4.252 4.340 0.009 0.000 0.234 151 R C 1.908 178.201 176.300 -0.012 0.000 1.123 151 R CA 1.548 57.642 56.100 -0.010 0.000 0.975 151 R CB -0.061 30.210 30.300 -0.049 0.000 0.866 151 R HN 0.276 nan 8.270 nan 0.000 0.446 152 V N -1.071 118.868 119.914 0.043 0.000 3.406 152 V HA 0.083 4.209 4.120 0.009 0.000 0.263 152 V C 0.213 176.406 176.094 0.165 0.000 1.172 152 V CA 0.849 63.205 62.300 0.093 0.000 1.140 152 V CB -0.591 31.357 31.823 0.208 0.000 0.784 152 V HN 0.589 nan 8.190 nan 0.000 0.467 153 N N -0.064 118.726 118.700 0.149 0.000 2.746 153 N HA -0.276 4.470 4.740 0.009 0.000 0.250 153 N C -0.784 174.844 175.510 0.196 0.000 1.055 153 N CA 0.738 53.870 53.050 0.137 0.000 0.699 153 N CB -2.263 36.275 38.487 0.084 0.000 0.919 153 N HN 0.802 nan 8.380 nan 0.000 0.548 154 F N 1.085 121.089 119.950 0.090 0.000 2.421 154 F HA 0.526 5.058 4.527 0.008 0.000 0.358 154 F C 1.638 177.472 175.800 0.057 0.000 1.115 154 F CA 1.153 59.196 58.000 0.070 0.000 1.160 154 F CB 0.282 39.324 39.000 0.070 0.000 1.123 154 F HN 0.490 nan 8.300 nan 0.000 0.508 155 G N 5.496 114.077 108.800 -0.364 0.000 2.596 155 G HA2 -0.463 3.503 3.960 0.009 0.000 0.295 155 G HA3 -0.463 3.503 3.960 0.009 0.000 0.295 155 G C 0.640 175.517 174.900 -0.039 0.000 1.240 155 G CA 0.557 45.515 45.100 -0.236 0.000 0.985 155 G HN 1.145 nan 8.290 nan 0.000 0.555 156 N N 1.332 120.038 118.700 0.009 0.000 2.515 156 N HA 0.067 4.813 4.740 0.009 0.000 0.191 156 N C 1.554 177.095 175.510 0.052 0.000 1.182 156 N CA 2.107 55.175 53.050 0.029 0.000 0.879 156 N CB -0.699 37.805 38.487 0.028 0.000 0.984 156 N HN 2.259 nan 8.380 nan 0.000 0.453 157 T N -4.444 110.166 114.554 0.094 0.000 6.500 157 T HA -0.356 4.000 4.350 0.009 0.000 0.302 157 T C -0.180 174.551 174.700 0.051 0.000 1.706 157 T CA 1.255 63.418 62.100 0.105 0.000 2.745 157 T CB -2.782 66.133 68.868 0.078 0.000 2.168 157 T HN 0.611 nan 8.240 nan 0.000 1.110 158 N N 1.010 119.734 118.700 0.040 0.000 2.444 158 N HA 0.614 5.359 4.740 0.009 0.000 0.262 158 N C 0.924 176.409 175.510 -0.041 0.000 0.974 158 N CA -0.674 52.374 53.050 -0.004 0.000 0.933 158 N CB 1.098 39.591 38.487 0.011 0.000 1.137 158 N HN 0.643 nan 8.380 nan 0.000 0.498 159 I N 0.783 121.260 120.570 -0.155 0.000 4.057 159 I HA 0.510 4.686 4.170 0.009 0.000 0.334 159 I C 1.031 177.061 176.117 -0.144 0.000 1.308 159 I CA -0.086 61.020 61.300 -0.323 0.000 1.125 159 I CB -0.237 37.160 38.000 -1.004 0.000 1.034 159 I HN 0.557 nan 8.210 nan 0.000 0.401 160 G N 2.670 111.425 108.800 -0.075 0.000 2.547 160 G HA2 -0.388 3.578 3.960 0.009 0.000 0.271 160 G HA3 -0.388 3.578 3.960 0.009 0.000 0.271 160 G C 0.627 175.514 174.900 -0.021 0.000 1.209 160 G CA 0.932 46.019 45.100 -0.023 0.000 0.959 160 G HN 0.666 nan 8.290 nan 0.000 0.563 161 T N -2.574 111.987 114.554 0.012 0.000 3.044 161 T HA 0.410 4.766 4.350 0.009 0.000 0.260 161 T C 0.529 175.258 174.700 0.049 0.000 1.019 161 T CA 1.000 63.112 62.100 0.020 0.000 0.921 161 T CB 0.483 69.362 68.868 0.018 0.000 1.053 161 T HN 0.596 nan 8.240 nan 0.000 0.533 162 Q N 1.488 121.336 119.800 0.080 0.000 2.431 162 Q HA 0.387 4.733 4.340 0.009 0.000 0.249 162 Q C 0.869 177.010 176.000 0.235 0.000 1.025 162 Q CA -0.296 55.573 55.803 0.110 0.000 0.835 162 Q CB 1.931 30.707 28.738 0.064 0.000 1.207 162 Q HN 0.111 nan 8.270 nan 0.000 0.490 163 V N 2.568 122.627 119.914 0.242 0.000 2.688 163 V HA -0.220 3.906 4.120 0.009 0.000 0.256 163 V C 0.976 177.371 176.094 0.501 0.000 1.084 163 V CA 2.569 65.115 62.300 0.412 0.000 1.103 163 V CB 0.060 32.049 31.823 0.277 0.000 0.688 163 V HN 0.703 nan 8.190 nan 0.000 0.480 164 D N -1.094 119.434 120.400 0.213 0.000 2.398 164 D HA 0.013 4.659 4.640 0.009 0.000 0.210 164 D C 0.934 176.924 176.300 -0.515 0.000 1.094 164 D CA 0.616 54.647 54.000 0.050 0.000 0.839 164 D CB -0.676 40.165 40.800 0.069 0.000 0.963 164 D HN 0.785 nan 8.370 nan 0.000 0.506 165 N N -0.279 118.070 118.700 -0.585 0.000 2.110 165 N HA 0.013 4.759 4.740 0.009 0.000 0.230 165 N C 0.796 175.882 175.510 -0.706 0.000 1.353 165 N CA -0.551 51.975 53.050 -0.872 0.000 0.807 165 N CB -0.606 37.617 38.487 -0.439 0.000 1.244 165 N HN 0.065 nan 8.380 nan 0.000 0.504 166 F N 0.631 120.363 119.950 -0.363 0.000 2.333 166 F HA 0.121 4.654 4.527 0.010 0.000 0.300 166 F C 1.400 177.137 175.800 -0.105 0.000 1.083 166 F CA 0.143 58.058 58.000 -0.141 0.000 1.395 166 F CB -0.505 38.480 39.000 -0.024 0.000 1.056 166 F HN 0.248 nan 8.300 nan 0.000 0.529 167 W N 0.113 121.035 121.300 -0.630 0.000 3.278 167 W HA 0.456 5.122 4.660 0.010 0.000 0.308 167 W C 0.607 177.035 176.519 -0.151 0.000 1.253 167 W CA -0.281 56.801 57.345 -0.439 0.000 1.759 167 W CB -0.649 28.333 29.460 -0.798 0.000 1.093 167 W HN 0.014 nan 8.180 nan 0.000 0.648 168 L N 0.904 121.847 121.223 -0.466 0.000 2.467 168 L HA 0.157 4.503 4.340 0.009 0.000 0.213 168 L C 1.591 178.402 176.870 -0.098 0.000 1.053 168 L CA 0.550 55.208 54.840 -0.302 0.000 0.847 168 L CB 0.065 41.824 42.059 -0.500 0.000 1.075 168 L HN -0.005 nan 8.230 nan 0.000 0.479 169 V N -3.493 116.358 119.914 -0.105 0.000 3.199 169 V HA 0.714 4.839 4.120 0.009 0.000 0.331 169 V C 0.399 176.499 176.094 0.011 0.000 1.446 169 V CA -0.102 62.180 62.300 -0.030 0.000 1.120 169 V CB -0.252 31.538 31.823 -0.055 0.000 1.051 169 V HN 0.365 nan 8.190 nan 0.000 0.495 170 G N 1.900 110.723 108.800 0.038 0.000 2.707 170 G HA2 -0.056 3.909 3.960 0.009 0.000 0.686 170 G HA3 -0.056 3.909 3.960 0.009 0.000 0.686 170 G C -1.790 173.156 174.900 0.076 0.000 1.315 170 G CA -0.094 45.046 45.100 0.067 0.000 0.832 170 G HN 0.299 nan 8.290 nan 0.000 0.573 171 P HA 0.199 nan 4.420 nan 0.000 0.245 171 P C 0.895 178.255 177.300 0.100 0.000 1.206 171 P CA 0.079 63.224 63.100 0.076 0.000 0.781 171 P CB 0.276 32.006 31.700 0.050 0.000 0.994 172 L N 1.030 122.346 121.223 0.155 0.000 2.410 172 L HA 0.207 4.553 4.340 0.009 0.000 0.273 172 L C 0.125 177.102 176.870 0.179 0.000 1.152 172 L CA 0.858 55.808 54.840 0.183 0.000 0.855 172 L CB -0.123 42.107 42.059 0.285 0.000 1.129 172 L HN -0.176 nan 8.230 nan 0.000 0.463 173 K N 5.887 126.375 120.400 0.146 0.000 2.509 173 K HA 0.634 4.959 4.320 0.009 0.000 0.266 173 K C -1.512 175.136 176.600 0.080 0.000 0.987 173 K CA -0.839 55.532 56.287 0.139 0.000 0.868 173 K CB 2.773 35.325 32.500 0.086 0.000 1.421 173 K HN 0.648 nan 8.250 nan 0.000 0.444 174 I N 0.140 120.773 120.570 0.104 0.000 2.882 174 I HA 0.212 4.387 4.170 0.009 0.000 0.298 174 I C -0.975 175.258 176.117 0.194 0.000 1.462 174 I CA -0.347 60.952 61.300 -0.002 0.000 1.000 174 I CB 2.496 40.327 38.000 -0.282 0.000 1.340 174 I HN 0.791 nan 8.210 nan 0.000 0.462 175 T N 2.200 116.839 114.554 0.141 0.000 2.934 175 T HA 0.527 4.882 4.350 0.009 0.000 0.283 175 T C -2.295 172.632 174.700 0.379 0.000 1.005 175 T CA -1.778 60.477 62.100 0.258 0.000 1.041 175 T CB 1.663 70.604 68.868 0.121 0.000 1.042 175 T HN 0.350 nan 8.240 nan 0.000 0.505 176 P HA -0.090 nan 4.420 nan 0.000 0.217 176 P C 1.695 179.159 177.300 0.272 0.000 1.148 176 P CA 0.494 63.873 63.100 0.464 0.000 0.828 176 P CB -0.100 31.786 31.700 0.310 0.000 0.783 177 V N -0.460 119.563 119.914 0.182 0.000 2.295 177 V HA -0.282 3.844 4.120 0.009 0.000 0.246 177 V C 2.485 178.637 176.094 0.096 0.000 1.049 177 V CA 1.868 64.241 62.300 0.121 0.000 1.024 177 V CB -1.229 30.642 31.823 0.080 0.000 0.648 177 V HN 0.163 nan 8.190 nan 0.000 0.447 178 Q N -0.666 119.173 119.800 0.065 0.000 2.124 178 Q HA -0.209 4.136 4.340 0.009 0.000 0.202 178 Q C 2.363 178.361 176.000 -0.004 0.000 0.977 178 Q CA 1.575 57.377 55.803 -0.001 0.000 0.850 178 Q CB -0.130 28.557 28.738 -0.084 0.000 0.901 178 Q HN 0.654 nan 8.270 nan 0.000 0.429 179 E N -0.086 120.118 120.200 0.007 0.000 2.072 179 E HA -0.148 4.208 4.350 0.009 0.000 0.191 179 E C 2.121 178.806 176.600 0.142 0.000 0.985 179 E CA 0.949 57.352 56.400 0.004 0.000 0.801 179 E CB -0.114 29.522 29.700 -0.107 0.000 0.750 179 E HN 0.170 nan 8.360 nan 0.000 0.452 180 V N 2.277 122.285 119.914 0.156 0.000 2.515 180 V HA -0.207 3.919 4.120 0.009 0.000 0.250 180 V C 1.648 177.819 176.094 0.127 0.000 1.058 180 V CA 1.600 63.992 62.300 0.152 0.000 1.064 180 V CB -0.329 31.599 31.823 0.174 0.000 0.675 180 V HN 0.197 nan 8.190 nan 0.000 0.461 181 N N -0.413 118.358 118.700 0.118 0.000 2.270 181 N HA -0.128 4.617 4.740 0.009 0.000 0.181 181 N C 1.616 177.191 175.510 0.108 0.000 1.016 181 N CA 1.681 54.785 53.050 0.090 0.000 0.870 181 N CB -0.446 38.084 38.487 0.071 0.000 0.979 181 N HN 0.647 nan 8.380 nan 0.000 0.431 182 F N 1.695 121.653 119.950 0.013 0.000 2.146 182 F HA -0.044 4.489 4.527 0.010 0.000 0.298 182 F C 2.173 177.985 175.800 0.021 0.000 1.096 182 F CA 1.242 59.268 58.000 0.044 0.000 1.275 182 F CB -0.152 38.909 39.000 0.100 0.000 1.008 182 F HN 0.012 nan 8.300 nan 0.000 0.480 183 A N -0.368 122.518 122.820 0.109 0.000 1.930 183 A HA -0.212 4.113 4.320 0.009 0.000 0.217 183 A C 1.881 179.342 177.584 -0.205 0.000 1.175 183 A CA 1.922 53.964 52.037 0.008 0.000 0.627 183 A CB -1.098 17.995 19.000 0.154 0.000 0.815 183 A HN 0.495 nan 8.150 nan 0.000 0.443 184 D N -0.090 120.255 120.400 -0.093 0.000 2.117 184 D HA -0.140 4.505 4.640 0.009 0.000 0.197 184 D C 1.308 177.545 176.300 -0.105 0.000 0.987 184 D CA 1.462 55.427 54.000 -0.058 0.000 0.829 184 D CB -0.177 40.640 40.800 0.028 0.000 0.961 184 D HN 0.333 nan 8.370 nan 0.000 0.460 185 D N -0.378 119.917 120.400 -0.175 0.000 2.084 185 D HA -0.140 4.506 4.640 0.009 0.000 0.194 185 D C 2.049 178.145 176.300 -0.339 0.000 0.990 185 D CA 0.531 54.406 54.000 -0.209 0.000 0.826 185 D CB -0.450 40.231 40.800 -0.198 0.000 0.971 185 D HN 0.208 nan 8.370 nan 0.000 0.453 186 L N 0.985 121.880 121.223 -0.546 0.000 2.017 186 L HA -0.060 4.285 4.340 0.009 0.000 0.208 186 L C 2.116 178.508 176.870 -0.797 0.000 1.073 186 L CA 1.845 56.321 54.840 -0.606 0.000 0.745 186 L CB -0.974 40.706 42.059 -0.632 0.000 0.894 186 L HN -0.011 nan 8.230 nan 0.000 0.432 187 A N -1.314 120.762 122.820 -1.240 0.000 1.948 187 A HA -0.262 4.064 4.320 0.009 0.000 0.220 187 A C 1.692 178.635 177.584 -1.068 0.000 1.177 187 A CA 2.066 53.046 52.037 -1.762 0.000 0.636 187 A CB -1.023 16.721 19.000 -2.094 0.000 0.815 187 A HN 0.739 nan 8.150 nan 0.000 0.449 188 H N -0.791 117.972 119.070 -0.513 0.000 2.505 188 H HA 0.186 4.748 4.556 0.009 0.000 0.289 188 H C 0.053 175.237 175.328 -0.240 0.000 1.052 188 H CA 0.033 55.896 56.048 -0.309 0.000 1.156 188 H CB 0.149 29.772 29.762 -0.232 0.000 1.507 188 H HN 0.456 nan 8.280 nan 0.000 0.548 189 N N 0.755 119.328 118.700 -0.211 0.000 2.708 189 N HA -0.238 4.507 4.740 0.009 0.000 0.249 189 N C 0.522 175.979 175.510 -0.088 0.000 1.097 189 N CA 0.635 53.602 53.050 -0.138 0.000 0.710 189 N CB -0.834 37.593 38.487 -0.101 0.000 1.032 189 N HN 0.587 nan 8.380 nan 0.000 0.551 190 R N -0.244 120.197 120.500 -0.098 0.000 2.300 190 R HA 0.225 4.571 4.340 0.009 0.000 0.199 190 R C 0.795 177.052 176.300 -0.072 0.000 0.920 190 R CA -0.016 56.038 56.100 -0.075 0.000 1.046 190 R CB 0.358 30.614 30.300 -0.073 0.000 0.984 190 R HN 0.210 nan 8.270 nan 0.000 0.493 191 L N 2.809 123.990 121.223 -0.070 0.000 2.473 191 L HA 0.110 4.456 4.340 0.009 0.000 0.268 191 L C -1.674 175.156 176.870 -0.068 0.000 1.215 191 L CA -1.536 53.291 54.840 -0.022 0.000 0.823 191 L CB 0.173 42.299 42.059 0.112 0.000 1.099 191 L HN -0.159 nan 8.230 nan 0.000 0.483 192 P HA 0.226 nan 4.420 nan 0.000 0.219 192 P C -1.101 175.818 177.300 -0.635 0.000 1.832 192 P CA 0.216 63.105 63.100 -0.350 0.000 1.014 192 P CB -0.335 31.162 31.700 -0.339 0.000 1.939 193 F N -0.106 119.817 119.950 -0.045 0.000 2.613 193 F HA 0.390 4.923 4.527 0.009 0.000 0.314 193 F C 0.966 176.736 175.800 -0.050 0.000 1.075 193 F CA -1.353 56.618 58.000 -0.049 0.000 0.945 193 F CB 1.761 40.724 39.000 -0.062 0.000 1.310 193 F HN -0.287 nan 8.300 nan 0.000 0.467 194 K N 1.533 122.028 120.400 0.159 0.000 2.527 194 K HA -0.022 4.303 4.320 0.009 0.000 0.278 194 K C 0.888 177.521 176.600 0.056 0.000 0.981 194 K CA -0.085 56.246 56.287 0.073 0.000 1.009 194 K CB 0.514 33.046 32.500 0.054 0.000 0.895 194 K HN 0.552 nan 8.250 nan 0.000 0.493 195 L N 4.056 125.292 121.223 0.022 0.000 2.051 195 L HA -0.308 4.038 4.340 0.009 0.000 0.214 195 L C 2.517 179.382 176.870 -0.008 0.000 1.076 195 L CA 2.767 57.607 54.840 -0.001 0.000 0.758 195 L CB -0.871 41.183 42.059 -0.009 0.000 0.890 195 L HN 0.880 nan 8.230 nan 0.000 0.433 196 E N -1.336 118.864 120.200 0.000 0.000 2.072 196 E HA -0.181 4.175 4.350 0.009 0.000 0.191 196 E C 2.029 178.617 176.600 -0.020 0.000 0.985 196 E CA 1.775 58.172 56.400 -0.005 0.000 0.801 196 E CB -1.671 28.032 29.700 0.006 0.000 0.750 196 E HN 0.694 nan 8.360 nan 0.000 0.452 197 T N 0.869 115.409 114.554 -0.024 0.000 2.684 197 T HA -0.215 4.141 4.350 0.009 0.000 0.267 197 T C 2.221 176.863 174.700 -0.098 0.000 1.036 197 T CA 1.567 63.625 62.100 -0.070 0.000 1.148 197 T CB -0.281 68.543 68.868 -0.075 0.000 0.863 197 T HN 0.582 nan 8.240 nan 0.000 0.436 198 Q N 0.306 120.063 119.800 -0.071 0.000 2.124 198 Q HA -0.099 4.247 4.340 0.009 0.000 0.202 198 Q C 2.506 178.459 176.000 -0.078 0.000 0.977 198 Q CA 0.923 56.670 55.803 -0.092 0.000 0.850 198 Q CB -0.068 28.625 28.738 -0.076 0.000 0.901 198 Q HN 0.463 nan 8.270 nan 0.000 0.429 199 E N 0.931 121.098 120.200 -0.056 0.000 2.150 199 E HA -0.162 4.194 4.350 0.009 0.000 0.193 199 E C 1.706 178.294 176.600 -0.019 0.000 0.985 199 E CA 0.863 57.240 56.400 -0.039 0.000 0.814 199 E CB 0.044 29.727 29.700 -0.027 0.000 0.752 199 E HN 0.461 nan 8.360 nan 0.000 0.466 200 E N 0.344 120.528 120.200 -0.026 0.000 2.051 200 E HA -0.118 4.237 4.350 0.009 0.000 0.192 200 E C 2.223 178.816 176.600 -0.012 0.000 0.991 200 E CA 1.098 57.489 56.400 -0.015 0.000 0.799 200 E CB 0.096 29.780 29.700 -0.027 0.000 0.748 200 E HN 0.019 nan 8.360 nan 0.000 0.449 201 V N 1.616 121.507 119.914 -0.040 0.000 2.358 201 V HA -0.243 3.883 4.120 0.009 0.000 0.246 201 V C 2.087 178.197 176.094 0.027 0.000 1.047 201 V CA 1.637 63.917 62.300 -0.032 0.000 1.035 201 V CB -0.392 31.376 31.823 -0.092 0.000 0.658 201 V HN 0.187 nan 8.190 nan 0.000 0.452 202 K N 0.104 120.531 120.400 0.044 0.000 2.103 202 K HA -0.247 4.078 4.320 0.009 0.000 0.207 202 K C 2.245 178.927 176.600 0.136 0.000 1.048 202 K CA 1.492 57.844 56.287 0.108 0.000 0.930 202 K CB -0.216 32.314 32.500 0.050 0.000 0.716 202 K HN 0.304 nan 8.250 nan 0.000 0.444 203 K N 0.903 121.365 120.400 0.103 0.000 2.103 203 K HA -0.062 4.263 4.320 0.009 0.000 0.207 203 K C 1.881 178.556 176.600 0.124 0.000 1.048 203 K CA 1.345 57.712 56.287 0.134 0.000 0.930 203 K CB 0.043 32.586 32.500 0.072 0.000 0.716 203 K HN 0.081 nan 8.250 nan 0.000 0.444 204 M N -0.009 119.641 119.600 0.083 0.000 2.632 204 M HA -0.073 4.413 4.480 0.009 0.000 0.256 204 M C 0.890 177.219 176.300 0.048 0.000 1.080 204 M CA 1.000 56.333 55.300 0.054 0.000 1.084 204 M CB 0.216 32.837 32.600 0.034 0.000 1.439 204 M HN 0.098 nan 8.290 nan 0.000 0.509 205 L N -0.310 120.970 121.223 0.095 0.000 2.766 205 L HA 0.248 4.594 4.340 0.009 0.000 0.242 205 L C 0.129 176.976 176.870 -0.039 0.000 1.136 205 L CA -0.516 54.353 54.840 0.048 0.000 0.933 205 L CB 0.415 42.503 42.059 0.048 0.000 1.241 205 L HN 0.169 nan 8.230 nan 0.000 0.522 206 L N 1.973 123.129 121.223 -0.111 0.000 2.500 206 L HA 0.069 4.414 4.340 0.009 0.000 0.272 206 L C 0.811 177.514 176.870 -0.278 0.000 1.149 206 L CA 0.750 55.300 54.840 -0.484 0.000 0.897 206 L CB 0.451 42.244 42.059 -0.442 0.000 1.178 206 L HN 0.227 nan 8.230 nan 0.000 0.473 207 I N 1.109 121.511 120.570 -0.280 0.000 4.323 207 I HA 0.464 4.640 4.170 0.009 0.000 0.328 207 I C 0.290 176.325 176.117 -0.136 0.000 1.310 207 I CA -0.340 60.880 61.300 -0.134 0.000 1.186 207 I CB 0.075 38.054 38.000 -0.036 0.000 1.130 207 I HN 0.519 nan 8.210 nan 0.000 0.411 208 K N 1.318 121.587 120.400 -0.217 0.000 2.572 208 K HA 0.427 4.753 4.320 0.009 0.000 0.263 208 K C -1.643 174.809 176.600 -0.247 0.000 0.932 208 K CA -0.386 55.766 56.287 -0.225 0.000 0.838 208 K CB 2.019 34.348 32.500 -0.286 0.000 1.366 208 K HN 0.152 nan 8.250 nan 0.000 0.425 209 E N 2.283 122.358 120.200 -0.207 0.000 2.199 209 E HA 0.452 4.807 4.350 0.009 0.000 0.265 209 E C -1.306 175.194 176.600 -0.166 0.000 0.882 209 E CA -1.117 55.180 56.400 -0.171 0.000 0.759 209 E CB 2.452 32.074 29.700 -0.130 0.000 1.148 209 E HN 0.175 nan 8.360 nan 0.000 0.412 210 V N 3.812 123.634 119.914 -0.153 0.000 2.525 210 V HA 0.135 4.261 4.120 0.009 0.000 0.299 210 V C 0.428 176.464 176.094 -0.097 0.000 1.034 210 V CA -0.672 61.539 62.300 -0.149 0.000 0.863 210 V CB 1.116 32.821 31.823 -0.198 0.000 0.999 210 V HN 0.896 nan 8.190 nan 0.000 0.423 211 N N 3.136 121.789 118.700 -0.080 0.000 1.238 211 N HA -0.318 4.428 4.740 0.009 0.000 0.139 211 N C 1.447 176.933 175.510 -0.040 0.000 0.512 211 N CA 2.002 55.020 53.050 -0.052 0.000 1.011 211 N CB -0.801 37.660 38.487 -0.043 0.000 1.386 211 N HN 0.894 nan 8.380 nan 0.000 0.471 212 G N -0.773 108.012 108.800 -0.025 0.000 3.042 212 G HA2 0.276 4.242 3.960 0.009 0.000 0.212 212 G HA3 0.276 4.242 3.960 0.009 0.000 0.212 212 G C -0.336 174.561 174.900 -0.006 0.000 1.166 212 G CA 0.131 45.224 45.100 -0.012 0.000 0.767 212 G HN 0.319 nan 8.290 nan 0.000 0.546 213 S N -0.020 115.668 115.700 -0.021 0.000 2.578 213 S HA 0.530 5.006 4.470 0.009 0.000 0.283 213 S C -0.265 174.311 174.600 -0.040 0.000 1.195 213 S CA -0.468 57.727 58.200 -0.008 0.000 1.050 213 S CB 1.840 65.032 63.200 -0.014 0.000 1.012 213 S HN 0.215 nan 8.310 nan 0.000 0.511 214 K N 1.910 122.303 120.400 -0.012 0.000 2.274 214 K HA 0.507 4.833 4.320 0.009 0.000 0.262 214 K C -1.063 175.455 176.600 -0.137 0.000 0.961 214 K CA -0.261 55.959 56.287 -0.111 0.000 0.833 214 K CB 1.355 33.819 32.500 -0.060 0.000 1.102 214 K HN 0.479 nan 8.250 nan 0.000 0.436 215 I N 3.661 124.078 120.570 -0.255 0.000 2.321 215 I HA 0.232 4.407 4.170 0.009 0.000 0.291 215 I C -0.841 175.010 176.117 -0.443 0.000 0.998 215 I CA -0.745 60.445 61.300 -0.183 0.000 1.227 215 I CB 0.489 38.469 38.000 -0.032 0.000 1.368 215 I HN 0.436 nan 8.210 nan 0.000 0.466 216 Y N 5.353 125.357 120.300 -0.493 0.000 2.331 216 Y HA 0.759 5.314 4.550 0.009 0.000 0.338 216 Y C 0.314 175.832 175.900 -0.637 0.000 0.976 216 Y CA -0.516 57.136 58.100 -0.747 0.000 1.137 216 Y CB 1.757 39.259 38.460 -1.597 0.000 1.172 216 Y HN 0.643 nan 8.280 nan 0.000 0.478 217 A N 2.903 125.598 122.820 -0.209 0.000 2.608 217 A HA 0.742 5.067 4.320 0.009 0.000 0.292 217 A C -1.844 175.723 177.584 -0.028 0.000 1.066 217 A CA -1.023 50.956 52.037 -0.097 0.000 0.676 217 A CB 1.773 20.841 19.000 0.113 0.000 1.277 217 A HN 0.467 nan 8.150 nan 0.000 0.413 218 K N 0.835 121.237 120.400 0.004 0.000 2.323 218 K HA 0.641 4.967 4.320 0.009 0.000 0.259 218 K C 0.121 176.765 176.600 0.074 0.000 0.947 218 K CA 0.186 56.484 56.287 0.017 0.000 0.819 218 K CB 1.367 33.855 32.500 -0.021 0.000 1.109 218 K HN 1.005 nan 8.250 nan 0.000 0.429 219 S N 1.606 117.361 115.700 0.092 0.000 2.632 219 S HA 0.818 5.294 4.470 0.009 0.000 0.267 219 S C 0.237 174.955 174.600 0.196 0.000 1.276 219 S CA -0.355 57.934 58.200 0.149 0.000 0.998 219 S CB 1.367 64.644 63.200 0.129 0.000 0.953 219 S HN 0.716 nan 8.310 nan 0.000 0.547 220 G N -0.121 108.859 108.800 0.300 0.000 2.746 220 G HA2 0.512 4.478 3.960 0.009 0.000 0.297 220 G HA3 0.512 4.478 3.960 0.009 0.000 0.297 220 G C -2.192 172.989 174.900 0.469 0.000 1.426 220 G CA -0.597 44.748 45.100 0.408 0.000 0.989 220 G HN 0.729 nan 8.290 nan 0.000 0.520 221 W N 2.418 123.863 121.300 0.241 0.000 2.916 221 W HA 0.542 5.201 4.660 -0.001 0.000 0.317 221 W C -0.298 176.330 176.519 0.182 0.000 1.047 221 W CA -1.638 55.809 57.345 0.169 0.000 1.234 221 W CB 1.325 30.855 29.460 0.116 0.000 1.143 221 W HN 0.904 nan 8.180 nan 0.000 0.372 222 G N 4.849 113.978 108.800 0.549 0.000 2.393 222 G HA2 0.411 4.377 3.960 0.009 0.000 0.311 222 G HA3 0.411 4.377 3.960 0.009 0.000 0.311 222 G C 0.298 175.380 174.900 0.303 0.000 1.067 222 G CA -0.399 44.914 45.100 0.355 0.000 1.000 222 G HN 0.459 nan 8.290 nan 0.000 0.422 223 M N 2.628 122.324 119.600 0.160 0.000 2.428 223 M HA 0.173 4.658 4.480 0.009 0.000 0.239 223 M C 1.937 178.274 176.300 0.061 0.000 1.121 223 M CA 0.190 55.539 55.300 0.080 0.000 1.019 223 M CB 1.139 33.688 32.600 -0.085 0.000 1.485 223 M HN 0.542 nan 8.290 nan 0.000 0.484 224 G N 1.224 110.062 108.800 0.063 0.000 3.284 224 G HA2 0.369 4.335 3.960 0.009 0.000 0.236 224 G HA3 0.369 4.335 3.960 0.009 0.000 0.236 224 G C 0.229 175.159 174.900 0.050 0.000 1.158 224 G CA -0.066 45.054 45.100 0.034 0.000 0.774 224 G HN 0.293 nan 8.290 nan 0.000 0.545 225 V N -3.370 116.595 119.914 0.084 0.000 3.001 225 V HA 0.878 5.003 4.120 0.009 0.000 0.314 225 V C -0.682 175.467 176.094 0.093 0.000 1.099 225 V CA -0.847 61.508 62.300 0.091 0.000 0.989 225 V CB 1.815 33.713 31.823 0.125 0.000 1.040 225 V HN -0.097 nan 8.190 nan 0.000 0.434 226 T N 3.519 118.121 114.554 0.080 0.000 2.840 226 T HA 0.667 5.022 4.350 0.009 0.000 0.287 226 T C -2.166 172.579 174.700 0.075 0.000 0.991 226 T CA -0.515 61.629 62.100 0.073 0.000 0.964 226 T CB 1.361 70.262 68.868 0.055 0.000 0.954 226 T HN 0.999 nan 8.240 nan 0.000 0.438 227 P HA 0.286 nan 4.420 nan 0.000 0.273 227 P C -0.518 176.838 177.300 0.093 0.000 1.250 227 P CA -0.663 62.481 63.100 0.074 0.000 0.793 227 P CB 0.821 32.554 31.700 0.055 0.000 1.011 228 Q N -0.657 119.205 119.800 0.103 0.000 2.368 228 Q HA 0.447 4.792 4.340 0.009 0.000 0.237 228 Q C -0.541 175.491 176.000 0.053 0.000 0.987 228 Q CA -0.659 55.234 55.803 0.150 0.000 0.896 228 Q CB 1.422 30.325 28.738 0.275 0.000 1.241 228 Q HN 0.255 nan 8.270 nan 0.000 0.485 229 V N 0.551 120.501 119.914 0.061 0.000 2.604 229 V HA 0.791 4.917 4.120 0.009 0.000 0.305 229 V C -0.561 175.427 176.094 -0.176 0.000 1.043 229 V CA -0.289 61.908 62.300 -0.170 0.000 0.888 229 V CB 1.711 33.399 31.823 -0.224 0.000 0.995 229 V HN 0.811 nan 8.190 nan 0.000 0.429 230 G N 4.713 113.284 108.800 -0.381 0.000 2.416 230 G HA2 0.662 4.627 3.960 0.009 0.000 0.329 230 G HA3 0.662 4.627 3.960 0.009 0.000 0.329 230 G C -1.877 172.846 174.900 -0.295 0.000 1.173 230 G CA -0.598 44.320 45.100 -0.304 0.000 0.929 230 G HN 0.724 nan 8.290 nan 0.000 0.475 231 W N 0.528 121.817 121.300 -0.019 0.000 3.032 231 W HA 0.622 5.288 4.660 0.011 0.000 0.335 231 W C -1.025 175.525 176.519 0.051 0.000 1.154 231 W CA -0.861 56.504 57.345 0.035 0.000 1.204 231 W CB 2.756 32.264 29.460 0.080 0.000 1.416 231 W HN 0.448 nan 8.180 nan 0.000 0.521 232 L N 2.932 124.385 121.223 0.383 0.000 2.491 232 L HA 0.648 4.994 4.340 0.009 0.000 0.267 232 L C -0.823 176.270 176.870 0.371 0.000 0.971 232 L CA -0.013 55.018 54.840 0.319 0.000 0.857 232 L CB 1.696 43.899 42.059 0.241 0.000 1.226 232 L HN 0.311 nan 8.230 nan 0.000 0.408 233 T N 3.596 118.263 114.554 0.189 0.000 2.841 233 T HA 0.934 5.289 4.350 0.009 0.000 0.285 233 T C -0.005 174.565 174.700 -0.216 0.000 0.991 233 T CA -0.057 62.044 62.100 0.002 0.000 0.966 233 T CB 1.662 70.566 68.868 0.061 0.000 0.962 233 T HN 0.907 nan 8.240 nan 0.000 0.438 234 G N 1.712 110.097 108.800 -0.692 0.000 2.474 234 G HA2 0.623 4.589 3.960 0.009 0.000 0.234 234 G HA3 0.623 4.589 3.960 0.009 0.000 0.234 234 G C -2.345 172.274 174.900 -0.468 0.000 1.204 234 G CA -0.602 44.191 45.100 -0.511 0.000 0.939 234 G HN 0.843 nan 8.290 nan 0.000 0.491 235 W N -1.016 120.097 121.300 -0.311 0.000 3.137 235 W HA 0.713 5.378 4.660 0.010 0.000 0.324 235 W C -1.071 175.649 176.519 0.335 0.000 1.253 235 W CA -1.165 56.191 57.345 0.019 0.000 1.183 235 W CB 1.270 30.715 29.460 -0.024 0.000 1.424 235 W HN 0.919 nan 8.180 nan 0.000 0.566 236 V N 1.214 121.434 119.914 0.510 0.000 2.472 236 V HA 0.520 4.645 4.120 0.009 0.000 0.290 236 V C -0.558 175.768 176.094 0.386 0.000 1.037 236 V CA -0.486 62.016 62.300 0.335 0.000 0.908 236 V CB 1.477 33.442 31.823 0.236 0.000 0.985 236 V HN 0.774 nan 8.190 nan 0.000 0.454 237 E N 4.770 125.174 120.200 0.340 0.000 2.081 237 E HA 0.378 4.734 4.350 0.009 0.000 0.276 237 E C -0.437 176.272 176.600 0.182 0.000 0.950 237 E CA -0.509 56.076 56.400 0.309 0.000 0.776 237 E CB 1.159 31.086 29.700 0.379 0.000 1.094 237 E HN 0.881 nan 8.360 nan 0.000 0.402 238 Q N 2.068 121.953 119.800 0.143 0.000 2.260 238 Q HA 0.309 4.654 4.340 0.009 0.000 0.238 238 Q C 1.150 177.196 176.000 0.076 0.000 0.948 238 Q CA 0.069 55.928 55.803 0.093 0.000 0.895 238 Q CB 1.432 30.219 28.738 0.082 0.000 1.218 238 Q HN 0.778 nan 8.270 nan 0.000 0.470 239 A N 2.358 125.209 122.820 0.053 0.000 1.954 239 A HA -0.332 3.993 4.320 0.009 0.000 0.222 239 A C 1.391 179.002 177.584 0.045 0.000 1.199 239 A CA 2.573 54.636 52.037 0.042 0.000 0.657 239 A CB -1.057 17.960 19.000 0.028 0.000 0.823 239 A HN 0.956 nan 8.150 nan 0.000 0.463 240 N N -1.652 117.076 118.700 0.047 0.000 2.515 240 N HA 0.332 5.077 4.740 0.009 0.000 0.191 240 N C 1.009 176.549 175.510 0.050 0.000 1.182 240 N CA 1.251 54.328 53.050 0.044 0.000 0.879 240 N CB -0.016 38.496 38.487 0.042 0.000 0.984 240 N HN 0.862 nan 8.380 nan 0.000 0.453 241 G N -0.475 108.361 108.800 0.061 0.000 2.225 241 G HA2 -0.336 3.630 3.960 0.009 0.000 0.254 241 G HA3 -0.336 3.630 3.960 0.009 0.000 0.254 241 G C -0.011 174.931 174.900 0.071 0.000 0.988 241 G CA 0.008 45.145 45.100 0.062 0.000 0.625 241 G HN 0.387 nan 8.290 nan 0.000 0.527 242 K N 0.906 121.354 120.400 0.081 0.000 2.448 242 K HA 0.305 4.631 4.320 0.009 0.000 0.278 242 K C 0.089 176.764 176.600 0.125 0.000 1.009 242 K CA 0.474 56.822 56.287 0.100 0.000 0.995 242 K CB 0.446 33.003 32.500 0.095 0.000 0.917 242 K HN 0.263 nan 8.250 nan 0.000 0.481 243 K N 3.028 123.504 120.400 0.126 0.000 2.307 243 K HA 0.332 4.657 4.320 0.009 0.000 0.263 243 K C -0.738 175.979 176.600 0.195 0.000 0.973 243 K CA -0.523 55.842 56.287 0.130 0.000 0.846 243 K CB 1.027 33.411 32.500 -0.193 0.000 1.100 243 K HN 0.290 nan 8.250 nan 0.000 0.438 244 I N 5.775 126.509 120.570 0.274 0.000 2.388 244 I HA 0.214 4.390 4.170 0.009 0.000 0.281 244 I C -2.218 174.133 176.117 0.390 0.000 1.046 244 I CA -2.253 59.217 61.300 0.283 0.000 1.187 244 I CB 0.859 39.001 38.000 0.237 0.000 1.351 244 I HN 0.384 nan 8.210 nan 0.000 0.472 245 P HA 0.356 nan 4.420 nan 0.000 0.274 245 P C -0.900 176.598 177.300 0.330 0.000 1.231 245 P CA -0.123 63.146 63.100 0.281 0.000 0.790 245 P CB 0.673 32.469 31.700 0.160 0.000 0.951 246 F N -2.184 117.919 119.950 0.254 0.000 2.645 246 F HA 0.748 5.280 4.527 0.008 0.000 0.310 246 F C -1.123 174.820 175.800 0.238 0.000 1.102 246 F CA -1.185 56.948 58.000 0.222 0.000 0.952 246 F CB 1.317 40.433 39.000 0.194 0.000 1.326 246 F HN 0.243 nan 8.300 nan 0.000 0.456 247 S N 2.575 118.541 115.700 0.445 0.000 2.736 247 S HA 0.604 5.079 4.470 0.009 0.000 0.285 247 S C -1.652 173.227 174.600 0.465 0.000 1.163 247 S CA -0.588 57.864 58.200 0.418 0.000 1.025 247 S CB 1.010 64.424 63.200 0.357 0.000 1.030 247 S HN 1.005 nan 8.310 nan 0.000 0.486 248 L N 5.237 126.745 121.223 0.476 0.000 2.312 248 L HA 0.698 5.044 4.340 0.009 0.000 0.281 248 L C -0.401 176.604 176.870 0.226 0.000 1.070 248 L CA -0.235 54.809 54.840 0.340 0.000 0.805 248 L CB 0.999 43.217 42.059 0.265 0.000 1.174 248 L HN 0.718 nan 8.230 nan 0.000 0.434 249 N N 6.440 125.159 118.700 0.032 0.000 2.397 249 N HA 0.539 5.285 4.740 0.009 0.000 0.291 249 N C -1.868 173.455 175.510 -0.312 0.000 1.065 249 N CA -0.494 52.328 53.050 -0.379 0.000 0.884 249 N CB 1.944 40.052 38.487 -0.633 0.000 1.551 249 N HN 0.842 nan 8.380 nan 0.000 0.487 250 L N 0.006 120.985 121.223 -0.406 0.000 2.600 250 L HA 0.630 4.976 4.340 0.009 0.000 0.257 250 L C -0.950 175.726 176.870 -0.324 0.000 1.048 250 L CA -0.806 53.885 54.840 -0.248 0.000 0.869 250 L CB 2.173 44.221 42.059 -0.017 0.000 1.482 250 L HN 0.467 nan 8.230 nan 0.000 0.408 251 E N 2.303 122.378 120.200 -0.210 0.000 2.180 251 E HA 0.301 4.656 4.350 0.009 0.000 0.283 251 E C -0.878 175.628 176.600 -0.157 0.000 1.061 251 E CA -0.752 55.547 56.400 -0.168 0.000 0.861 251 E CB 0.868 30.514 29.700 -0.091 0.000 1.056 251 E HN 0.449 nan 8.360 nan 0.000 0.407 252 M N 3.641 123.134 119.600 -0.178 0.000 2.216 252 M HA 0.263 4.749 4.480 0.009 0.000 0.356 252 M C -0.517 175.773 176.300 -0.015 0.000 1.205 252 M CA -0.118 55.060 55.300 -0.203 0.000 1.122 252 M CB 1.112 33.442 32.600 -0.450 0.000 1.571 252 M HN 0.300 nan 8.290 nan 0.000 0.464 253 K N 1.429 121.831 120.400 0.003 0.000 2.358 253 K HA 0.448 4.774 4.320 0.009 0.000 0.260 253 K C 0.105 176.791 176.600 0.143 0.000 0.956 253 K CA -0.416 55.913 56.287 0.070 0.000 0.834 253 K CB 1.117 33.636 32.500 0.031 0.000 1.102 253 K HN 0.732 nan 8.250 nan 0.000 0.431 254 E N 1.385 121.700 120.200 0.190 0.000 3.056 254 E HA 0.085 4.440 4.350 0.009 0.000 0.264 254 E C 1.132 177.816 176.600 0.139 0.000 0.899 254 E CA 1.058 57.573 56.400 0.192 0.000 0.966 254 E CB -0.817 28.954 29.700 0.118 0.000 0.913 254 E HN 0.898 nan 8.360 nan 0.000 0.522 255 G N 1.400 110.296 108.800 0.160 0.000 2.213 255 G HA2 -0.234 3.731 3.960 0.009 0.000 0.236 255 G HA3 -0.234 3.731 3.960 0.009 0.000 0.236 255 G C 0.633 175.594 174.900 0.101 0.000 0.991 255 G CA 0.333 45.498 45.100 0.108 0.000 0.629 255 G HN 1.024 nan 8.290 nan 0.000 0.517 256 M N 2.096 121.763 119.600 0.111 0.000 2.242 256 M HA 0.563 5.048 4.480 0.009 0.000 0.344 256 M C 0.980 177.317 176.300 0.061 0.000 1.140 256 M CA 0.106 55.421 55.300 0.025 0.000 1.160 256 M CB 1.054 33.611 32.600 -0.073 0.000 1.491 256 M HN 0.296 nan 8.290 nan 0.000 0.459 257 S N 2.322 118.021 115.700 -0.002 0.000 2.565 257 S HA 0.372 4.848 4.470 0.009 0.000 0.274 257 S C 1.186 175.729 174.600 -0.096 0.000 1.309 257 S CA -0.193 58.022 58.200 0.026 0.000 1.043 257 S CB 1.119 64.322 63.200 0.004 0.000 0.939 257 S HN 0.893 nan 8.310 nan 0.000 0.504 258 G N 2.259 111.063 108.800 0.007 0.000 2.448 258 G HA2 -0.169 3.797 3.960 0.009 0.000 0.219 258 G HA3 -0.169 3.797 3.960 0.009 0.000 0.219 258 G C 1.535 176.360 174.900 -0.124 0.000 1.127 258 G CA 0.874 45.899 45.100 -0.125 0.000 0.766 258 G HN 0.980 nan 8.290 nan 0.000 0.552 259 S N 0.243 115.900 115.700 -0.072 0.000 2.507 259 S HA -0.006 4.469 4.470 0.009 0.000 0.235 259 S C 2.135 176.638 174.600 -0.161 0.000 0.988 259 S CA 0.633 58.778 58.200 -0.092 0.000 0.944 259 S CB -0.125 63.044 63.200 -0.051 0.000 0.762 259 S HN 0.120 nan 8.310 nan 0.000 0.526 260 I N 2.485 122.945 120.570 -0.183 0.000 2.454 260 I HA -0.084 4.092 4.170 0.009 0.000 0.254 260 I C 2.400 178.347 176.117 -0.283 0.000 1.156 260 I CA 0.825 61.990 61.300 -0.223 0.000 1.433 260 I CB -0.383 37.492 38.000 -0.209 0.000 1.082 260 I HN 0.236 nan 8.210 nan 0.000 0.432 261 R N -0.076 120.263 120.500 -0.268 0.000 2.075 261 R HA -0.122 4.224 4.340 0.009 0.000 0.232 261 R C 1.969 178.069 176.300 -0.332 0.000 1.126 261 R CA 1.811 57.758 56.100 -0.255 0.000 0.963 261 R CB -0.543 29.654 30.300 -0.173 0.000 0.858 261 R HN 0.398 nan 8.270 nan 0.000 0.435 262 N N 0.604 119.077 118.700 -0.379 0.000 2.142 262 N HA -0.145 4.601 4.740 0.009 0.000 0.186 262 N C 1.447 176.385 175.510 -0.952 0.000 1.023 262 N CA 1.282 53.898 53.050 -0.723 0.000 0.852 262 N CB -0.031 38.157 38.487 -0.499 0.000 0.998 262 N HN 0.285 nan 8.380 nan 0.000 0.424 263 E N 0.353 120.243 120.200 -0.515 0.000 2.077 263 E HA -0.078 4.277 4.350 0.009 0.000 0.193 263 E C 1.796 178.140 176.600 -0.427 0.000 0.989 263 E CA 0.799 56.975 56.400 -0.373 0.000 0.800 263 E CB -0.105 29.452 29.700 -0.238 0.000 0.746 263 E HN 0.362 nan 8.360 nan 0.000 0.452 264 I N 0.826 121.126 120.570 -0.449 0.000 2.315 264 I HA -0.240 3.936 4.170 0.009 0.000 0.248 264 I C 2.298 178.157 176.117 -0.431 0.000 1.117 264 I CA 1.045 62.052 61.300 -0.489 0.000 1.404 264 I CB -0.282 37.314 38.000 -0.673 0.000 1.071 264 I HN 0.109 nan 8.210 nan 0.000 0.419 265 T N -0.031 114.248 114.554 -0.459 0.000 2.737 265 T HA -0.165 4.190 4.350 0.009 0.000 0.265 265 T C 1.763 176.262 174.700 -0.335 0.000 1.038 265 T CA 1.472 63.325 62.100 -0.412 0.000 1.144 265 T CB -0.418 68.160 68.868 -0.482 0.000 0.866 265 T HN 0.339 nan 8.240 nan 0.000 0.434 266 Y N 1.435 121.558 120.300 -0.295 0.000 2.145 266 Y HA -0.078 4.479 4.550 0.011 0.000 0.286 266 Y C 2.730 178.461 175.900 -0.282 0.000 1.145 266 Y CA 0.508 58.447 58.100 -0.268 0.000 1.148 266 Y CB -0.182 38.148 38.460 -0.217 0.000 0.981 266 Y HN 0.077 nan 8.280 nan 0.000 0.507 267 K N 0.177 120.436 120.400 -0.234 0.000 2.074 267 K HA -0.174 4.152 4.320 0.009 0.000 0.209 267 K C 2.232 178.646 176.600 -0.311 0.000 1.048 267 K CA 1.769 57.775 56.287 -0.468 0.000 0.926 267 K CB -0.296 31.577 32.500 -1.046 0.000 0.713 267 K HN 0.187 nan 8.250 nan 0.000 0.444 268 S N 1.433 117.027 115.700 -0.176 0.000 2.355 268 S HA -0.051 4.425 4.470 0.009 0.000 0.222 268 S C 2.007 176.560 174.600 -0.078 0.000 1.031 268 S CA 0.926 59.144 58.200 0.029 0.000 0.993 268 S CB -0.196 63.025 63.200 0.036 0.000 0.859 268 S HN 0.183 nan 8.310 nan 0.000 0.453 269 L N 1.302 122.448 121.223 -0.130 0.000 2.083 269 L HA -0.119 4.226 4.340 0.009 0.000 0.209 269 L C 2.714 179.531 176.870 -0.088 0.000 1.083 269 L CA 1.331 56.095 54.840 -0.126 0.000 0.752 269 L CB -0.447 41.519 42.059 -0.155 0.000 0.899 269 L HN 0.407 nan 8.230 nan 0.000 0.433 270 E N 0.494 120.649 120.200 -0.075 0.000 2.028 270 E HA -0.250 4.106 4.350 0.009 0.000 0.190 270 E C 2.038 178.626 176.600 -0.019 0.000 0.984 270 E CA 0.939 57.307 56.400 -0.053 0.000 0.800 270 E CB -0.116 29.546 29.700 -0.063 0.000 0.758 270 E HN 0.399 nan 8.360 nan 0.000 0.448 271 N N 0.809 119.522 118.700 0.020 0.000 2.133 271 N HA -0.213 4.533 4.740 0.009 0.000 0.193 271 N C 1.804 177.331 175.510 0.027 0.000 1.012 271 N CA 1.190 54.301 53.050 0.102 0.000 0.871 271 N CB -0.168 38.458 38.487 0.231 0.000 1.011 271 N HN 0.251 nan 8.380 nan 0.000 0.435 272 L N 0.033 121.170 121.223 -0.144 0.000 2.599 272 L HA 0.117 4.463 4.340 0.009 0.000 0.230 272 L C 1.331 178.094 176.870 -0.178 0.000 1.141 272 L CA 0.404 55.042 54.840 -0.336 0.000 0.877 272 L CB -0.315 41.532 42.059 -0.353 0.000 1.009 272 L HN 0.286 nan 8.230 nan 0.000 0.447 273 G N 0.444 109.198 108.800 -0.077 0.000 2.203 273 G HA2 -0.318 3.648 3.960 0.009 0.000 0.263 273 G HA3 -0.318 3.648 3.960 0.009 0.000 0.263 273 G C 0.775 175.654 174.900 -0.034 0.000 1.012 273 G CA 0.633 45.709 45.100 -0.040 0.000 0.749 273 G HN 0.445 nan 8.290 nan 0.000 0.512 274 I N 0.003 120.548 120.570 -0.041 0.000 2.584 274 I HA 0.200 4.376 4.170 0.009 0.000 0.255 274 I C 1.769 177.885 176.117 -0.002 0.000 1.145 274 I CA 1.246 62.541 61.300 -0.008 0.000 1.462 274 I CB -0.104 37.897 38.000 0.003 0.000 1.102 274 I HN 0.574 nan 8.210 nan 0.000 0.433 275 I N 0.000 120.554 120.570 -0.027 0.000 2.984 275 I HA 0.000 4.176 4.170 0.009 0.000 0.288 275 I CA 0.000 61.278 61.300 -0.038 0.000 1.566 275 I CB 0.000 37.959 38.000 -0.068 0.000 1.214 275 I HN 0.000 nan 8.210 nan 0.000 0.494