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 1vl8_1_A DATA FIRST_RESID 5 DATA SEQUENCE FDLRGRVALV TGGSRGLGFG IAQGLAEAGC SVVVASRNLE EASEAAQKLT DATA SEQUENCE EKYGVETMAF RCDVSNYEEV KKLLEAVKEK FGKLDTVVNA AGINRRHPAE DATA SEQUENCE EFPLDEFRQV IEVNLFGTYY VCREAFSLLR ESDNPSIINI GSLTVEEVTM DATA SEQUENCE PNISAYAASK GGVASLTKAL AKEWGRYGIR VNVIAPGWYR TKMTEAVFSD DATA SEQUENCE PEKLDYMLKR IPLGRTGVPE DLKGVAVFLA SEEAKYVTGQ IIFVDGGWTA DATA SEQUENCE N 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 5 F HA 0.000 nan 4.527 nan 0.000 0.279 5 F C 0.000 175.799 175.800 -0.001 0.000 0.967 5 F CA 0.000 58.016 58.000 0.026 0.000 1.383 5 F CB 0.000 39.029 39.000 0.049 0.000 1.145 6 D N 1.883 122.331 120.400 0.080 0.000 2.312 6 D HA 0.379 5.028 4.640 0.015 0.000 0.252 6 D C 0.510 176.820 176.300 0.016 0.000 1.150 6 D CA 0.254 54.278 54.000 0.039 0.000 0.870 6 D CB 1.131 41.934 40.800 0.005 0.000 1.153 6 D HN 0.377 nan 8.370 nan 0.000 0.457 7 L N 3.429 124.653 121.223 0.003 0.000 2.910 7 L HA 0.283 4.632 4.340 0.015 0.000 0.252 7 L C 1.001 177.846 176.870 -0.042 0.000 1.195 7 L CA -0.410 54.414 54.840 -0.027 0.000 1.003 7 L CB 0.038 42.073 42.059 -0.040 0.000 1.328 7 L HN 0.129 nan 8.230 nan 0.000 0.540 8 R N 0.608 121.091 120.500 -0.028 0.000 2.570 8 R HA 0.236 4.585 4.340 0.015 0.000 0.277 8 R C 1.276 177.553 176.300 -0.037 0.000 1.039 8 R CA 0.948 57.031 56.100 -0.029 0.000 1.065 8 R CB 0.370 30.662 30.300 -0.013 0.000 0.964 8 R HN 0.345 nan 8.270 nan 0.000 0.428 9 G N 2.049 110.822 108.800 -0.044 0.000 2.205 9 G HA2 -0.258 3.711 3.960 0.015 0.000 0.261 9 G HA3 -0.258 3.711 3.960 0.015 0.000 0.261 9 G C 0.106 174.955 174.900 -0.084 0.000 0.980 9 G CA -0.180 44.890 45.100 -0.050 0.000 0.632 9 G HN 0.442 nan 8.290 nan 0.000 0.533 10 R N -0.181 120.258 120.500 -0.101 0.000 2.528 10 R HA 0.667 5.016 4.340 0.015 0.000 0.271 10 R C -0.142 176.029 176.300 -0.215 0.000 1.056 10 R CA -0.492 55.530 56.100 -0.131 0.000 1.117 10 R CB 1.447 31.685 30.300 -0.103 0.000 1.085 10 R HN 0.236 nan 8.270 nan 0.000 0.530 11 V N 1.003 120.767 119.914 -0.249 0.000 2.487 11 V HA 0.608 4.737 4.120 0.015 0.000 0.298 11 V C -0.246 175.708 176.094 -0.233 0.000 1.028 11 V CA -0.916 61.157 62.300 -0.379 0.000 0.860 11 V CB 1.681 33.214 31.823 -0.483 0.000 0.991 11 V HN 0.892 nan 8.190 nan 0.000 0.427 12 A N 4.549 127.244 122.820 -0.209 0.000 2.350 12 A HA 0.921 5.250 4.320 0.015 0.000 0.324 12 A C -1.234 176.303 177.584 -0.078 0.000 1.118 12 A CA -0.610 51.355 52.037 -0.121 0.000 0.783 12 A CB 1.570 20.510 19.000 -0.100 0.000 1.236 12 A HN 0.870 nan 8.150 nan 0.000 0.457 13 L N 2.876 124.075 121.223 -0.040 0.000 2.305 13 L HA 0.674 5.023 4.340 0.015 0.000 0.284 13 L C -1.144 175.728 176.870 0.005 0.000 1.013 13 L CA -0.190 54.649 54.840 -0.002 0.000 0.819 13 L CB 1.565 43.624 42.059 0.001 0.000 1.227 13 L HN 0.356 nan 8.230 nan 0.000 0.417 14 V N 4.132 124.060 119.914 0.024 0.000 2.326 14 V HA 0.399 4.528 4.120 0.015 0.000 0.281 14 V C 0.439 176.563 176.094 0.050 0.000 1.015 14 V CA -0.353 61.963 62.300 0.026 0.000 0.823 14 V CB 1.202 33.038 31.823 0.022 0.000 1.009 14 V HN 0.882 nan 8.190 nan 0.000 0.436 15 T N 1.059 115.640 114.554 0.044 0.000 2.913 15 T HA 0.500 4.860 4.350 0.015 0.000 0.297 15 T C 1.218 175.948 174.700 0.050 0.000 1.029 15 T CA 0.505 62.638 62.100 0.055 0.000 1.104 15 T CB 1.327 70.226 68.868 0.052 0.000 0.964 15 T HN 1.858 nan 8.240 nan 0.000 0.532 16 G N 1.425 110.261 108.800 0.059 0.000 2.203 16 G HA2 -0.184 3.785 3.960 0.015 0.000 0.263 16 G HA3 -0.184 3.785 3.960 0.015 0.000 0.263 16 G C 0.872 175.819 174.900 0.078 0.000 1.012 16 G CA 0.236 45.370 45.100 0.057 0.000 0.749 16 G HN 1.483 nan 8.290 nan 0.000 0.512 17 G N -0.057 108.802 108.800 0.099 0.000 2.920 17 G HA2 0.283 4.252 3.960 0.015 0.000 0.208 17 G HA3 0.283 4.252 3.960 0.015 0.000 0.208 17 G C 1.706 176.750 174.900 0.240 0.000 1.159 17 G CA 1.415 46.607 45.100 0.153 0.000 0.784 17 G HN 1.395 nan 8.290 nan 0.000 0.535 18 S N -0.009 115.775 115.700 0.140 0.000 2.470 18 S HA 0.176 4.655 4.470 0.015 0.000 0.225 18 S C 1.119 175.694 174.600 -0.041 0.000 1.006 18 S CA 0.292 58.528 58.200 0.059 0.000 0.934 18 S CB 0.106 63.321 63.200 0.024 0.000 0.778 18 S HN 0.708 nan 8.310 nan 0.000 0.517 19 R N -1.588 118.941 120.500 0.049 0.000 2.826 19 R HA 0.585 4.934 4.340 0.015 0.000 0.269 19 R C 0.732 177.108 176.300 0.125 0.000 1.031 19 R CA -0.550 55.558 56.100 0.014 0.000 0.900 19 R CB -0.382 29.888 30.300 -0.050 0.000 1.318 19 R HN 0.432 nan 8.270 nan 0.000 0.447 20 G N 0.474 109.335 108.800 0.101 0.000 2.614 20 G HA2 -0.351 3.618 3.960 0.015 0.000 0.303 20 G HA3 -0.351 3.618 3.960 0.015 0.000 0.303 20 G C 0.702 175.663 174.900 0.103 0.000 1.270 20 G CA 0.575 45.727 45.100 0.088 0.000 0.988 20 G HN 0.495 nan 8.290 nan 0.000 0.551 21 L N 1.215 122.453 121.223 0.024 0.000 2.093 21 L HA 0.072 4.421 4.340 0.015 0.000 0.208 21 L C 3.310 180.171 176.870 -0.015 0.000 1.085 21 L CA 1.774 56.589 54.840 -0.042 0.000 0.755 21 L CB -1.116 40.848 42.059 -0.159 0.000 0.904 21 L HN 0.741 nan 8.230 nan 0.000 0.435 22 G N -0.110 108.703 108.800 0.021 0.000 2.422 22 G HA2 -0.323 3.646 3.960 0.015 0.000 0.218 22 G HA3 -0.323 3.646 3.960 0.015 0.000 0.218 22 G C 1.490 176.432 174.900 0.071 0.000 1.146 22 G CA 0.461 45.580 45.100 0.032 0.000 0.769 22 G HN 0.263 nan 8.290 nan 0.000 0.547 23 F N 2.421 122.370 119.950 -0.002 0.000 2.146 23 F HA 0.063 4.601 4.527 0.017 0.000 0.298 23 F C 2.572 178.384 175.800 0.020 0.000 1.096 23 F CA 1.445 59.454 58.000 0.016 0.000 1.275 23 F CB -0.549 38.466 39.000 0.025 0.000 1.008 23 F HN 0.114 nan 8.300 nan 0.000 0.480 24 G N 0.882 109.639 108.800 -0.072 0.000 2.446 24 G HA2 -0.271 3.698 3.960 0.015 0.000 0.217 24 G HA3 -0.271 3.698 3.960 0.015 0.000 0.217 24 G C 1.862 176.652 174.900 -0.183 0.000 1.168 24 G CA 1.332 46.351 45.100 -0.134 0.000 0.771 24 G HN 0.469 nan 8.290 nan 0.000 0.551 25 I N 1.373 121.863 120.570 -0.133 0.000 2.226 25 I HA -0.194 3.985 4.170 0.015 0.000 0.245 25 I C 3.314 179.330 176.117 -0.168 0.000 1.100 25 I CA 0.973 62.197 61.300 -0.127 0.000 1.374 25 I CB -0.247 37.699 38.000 -0.090 0.000 1.057 25 I HN 0.256 nan 8.210 nan 0.000 0.413 26 A N 0.153 122.861 122.820 -0.187 0.000 1.908 26 A HA -0.275 4.054 4.320 0.015 0.000 0.218 26 A C 2.257 179.667 177.584 -0.289 0.000 1.181 26 A CA 1.667 53.589 52.037 -0.192 0.000 0.627 26 A CB -0.628 18.302 19.000 -0.118 0.000 0.818 26 A HN 0.484 nan 8.150 nan 0.000 0.445 27 Q N -0.910 118.632 119.800 -0.429 0.000 2.050 27 Q HA -0.122 4.227 4.340 0.015 0.000 0.202 27 Q C 2.284 177.980 176.000 -0.507 0.000 0.980 27 Q CA 1.229 56.779 55.803 -0.422 0.000 0.840 27 Q CB -0.487 28.054 28.738 -0.328 0.000 0.898 27 Q HN 0.695 nan 8.270 nan 0.000 0.424 28 G N 1.143 109.749 108.800 -0.324 0.000 2.446 28 G HA2 -0.249 3.720 3.960 0.015 0.000 0.217 28 G HA3 -0.249 3.720 3.960 0.015 0.000 0.217 28 G C 1.420 176.160 174.900 -0.267 0.000 1.168 28 G CA 0.724 45.668 45.100 -0.260 0.000 0.771 28 G HN 0.179 nan 8.290 nan 0.000 0.551 29 L N 0.615 121.701 121.223 -0.229 0.000 2.046 29 L HA -0.055 4.294 4.340 0.015 0.000 0.208 29 L C 3.421 180.158 176.870 -0.222 0.000 1.077 29 L CA 1.058 55.788 54.840 -0.183 0.000 0.747 29 L CB -0.478 41.496 42.059 -0.142 0.000 0.896 29 L HN 0.315 nan 8.230 nan 0.000 0.432 30 A N -0.213 122.424 122.820 -0.306 0.000 1.898 30 A HA -0.249 4.080 4.320 0.015 0.000 0.216 30 A C 2.260 179.583 177.584 -0.435 0.000 1.181 30 A CA 1.750 53.606 52.037 -0.302 0.000 0.620 30 A CB -0.498 18.359 19.000 -0.238 0.000 0.819 30 A HN 0.458 nan 8.150 nan 0.000 0.442 31 E N -0.196 119.524 120.200 -0.801 0.000 2.110 31 E HA -0.114 4.245 4.350 0.015 0.000 0.193 31 E C 1.817 178.292 176.600 -0.208 0.000 0.988 31 E CA 0.930 56.966 56.400 -0.606 0.000 0.804 31 E CB -0.201 29.152 29.700 -0.577 0.000 0.745 31 E HN 0.554 nan 8.360 nan 0.000 0.458 32 A N -0.448 122.266 122.820 -0.177 0.000 2.235 32 A HA 0.221 4.550 4.320 0.015 0.000 0.208 32 A C 1.594 179.148 177.584 -0.050 0.000 1.172 32 A CA 0.972 52.966 52.037 -0.072 0.000 0.786 32 A CB -0.179 18.792 19.000 -0.048 0.000 0.804 32 A HN 0.463 nan 8.150 nan 0.000 0.479 33 G N -2.336 106.421 108.800 -0.071 0.000 2.184 33 G HA2 -0.205 3.764 3.960 0.015 0.000 0.206 33 G HA3 -0.205 3.764 3.960 0.015 0.000 0.206 33 G C 0.249 175.113 174.900 -0.059 0.000 0.995 33 G CA -0.070 45.005 45.100 -0.041 0.000 0.651 33 G HN 0.735 nan 8.290 nan 0.000 0.511 34 C N 2.291 121.537 119.300 -0.090 0.000 2.593 34 C HA 0.648 5.117 4.460 0.015 0.000 0.409 34 C C 1.433 176.352 174.990 -0.119 0.000 1.304 34 C CA 0.360 59.310 59.018 -0.114 0.000 2.007 34 C CB 0.027 27.694 27.740 -0.122 0.000 2.614 34 C HN 0.561 nan 8.230 nan 0.000 0.585 35 S N 3.118 118.709 115.700 -0.182 0.000 2.564 35 S HA 0.441 4.920 4.470 0.015 0.000 0.278 35 S C -0.420 174.038 174.600 -0.235 0.000 1.333 35 S CA -0.457 57.609 58.200 -0.223 0.000 1.048 35 S CB 0.827 63.723 63.200 -0.507 0.000 0.900 35 S HN 0.642 nan 8.310 nan 0.000 0.505 36 V N 3.648 123.516 119.914 -0.077 0.000 2.577 36 V HA 0.365 4.494 4.120 0.015 0.000 0.303 36 V C -0.462 175.693 176.094 0.101 0.000 1.042 36 V CA -0.801 61.489 62.300 -0.017 0.000 0.872 36 V CB 1.906 33.731 31.823 0.004 0.000 0.998 36 V HN 0.645 nan 8.190 nan 0.000 0.423 37 V N 5.341 125.316 119.914 0.100 0.000 2.364 37 V HA 0.375 4.504 4.120 0.015 0.000 0.272 37 V C 0.016 176.181 176.094 0.118 0.000 1.036 37 V CA -0.529 61.865 62.300 0.157 0.000 0.880 37 V CB 1.588 33.509 31.823 0.162 0.000 0.991 37 V HN 0.622 nan 8.190 nan 0.000 0.460 38 V N 4.727 124.725 119.914 0.140 0.000 2.383 38 V HA 0.748 4.877 4.120 0.015 0.000 0.275 38 V C 0.468 176.646 176.094 0.140 0.000 1.036 38 V CA -0.246 62.135 62.300 0.134 0.000 0.889 38 V CB 1.300 33.213 31.823 0.150 0.000 0.985 38 V HN 0.977 nan 8.190 nan 0.000 0.459 39 A N 4.485 127.379 122.820 0.124 0.000 2.343 39 A HA 0.956 5.285 4.320 0.015 0.000 0.316 39 A C -0.113 177.532 177.584 0.101 0.000 1.104 39 A CA -0.080 52.037 52.037 0.134 0.000 0.768 39 A CB 1.756 20.841 19.000 0.141 0.000 1.213 39 A HN 1.142 nan 8.150 nan 0.000 0.456 40 S N 1.704 117.457 115.700 0.088 0.000 2.672 40 S HA 0.499 4.979 4.470 0.015 0.000 0.271 40 S C 0.265 174.894 174.600 0.049 0.000 1.171 40 S CA -0.735 57.504 58.200 0.064 0.000 0.817 40 S CB 0.837 64.068 63.200 0.052 0.000 1.150 40 S HN 0.603 nan 8.310 nan 0.000 0.478 41 R N 0.378 120.901 120.500 0.039 0.000 2.236 41 R HA 0.218 4.567 4.340 0.015 0.000 0.208 41 R C 0.247 176.551 176.300 0.007 0.000 1.036 41 R CA 0.518 56.634 56.100 0.026 0.000 1.001 41 R CB -0.137 30.182 30.300 0.032 0.000 0.896 41 R HN 0.570 nan 8.270 nan 0.000 0.464 42 N N 1.266 119.969 118.700 0.004 0.000 2.546 42 N HA -0.002 4.747 4.740 0.015 0.000 0.238 42 N C 0.523 176.025 175.510 -0.015 0.000 0.984 42 N CA -0.105 52.940 53.050 -0.008 0.000 0.935 42 N CB 1.453 39.936 38.487 -0.007 0.000 1.122 42 N HN -0.009 nan 8.380 nan 0.000 0.510 43 L N 4.242 125.446 121.223 -0.031 0.000 2.046 43 L HA -0.072 4.277 4.340 0.015 0.000 0.208 43 L C 2.088 178.942 176.870 -0.027 0.000 1.077 43 L CA 1.938 56.753 54.840 -0.041 0.000 0.747 43 L CB -0.578 41.437 42.059 -0.074 0.000 0.896 43 L HN 0.624 nan 8.230 nan 0.000 0.432 44 E N 0.012 120.196 120.200 -0.027 0.000 2.058 44 E HA -0.256 4.103 4.350 0.015 0.000 0.194 44 E C 2.100 178.685 176.600 -0.024 0.000 0.997 44 E CA 1.971 58.357 56.400 -0.024 0.000 0.801 44 E CB -0.203 29.482 29.700 -0.025 0.000 0.746 44 E HN 0.631 nan 8.360 nan 0.000 0.450 45 E N -0.523 119.661 120.200 -0.027 0.000 2.072 45 E HA -0.149 4.210 4.350 0.015 0.000 0.191 45 E C 2.027 178.611 176.600 -0.028 0.000 0.985 45 E CA 0.819 57.196 56.400 -0.039 0.000 0.801 45 E CB -0.199 29.479 29.700 -0.038 0.000 0.750 45 E HN 0.389 nan 8.360 nan 0.000 0.452 46 A N 0.821 123.641 122.820 0.001 0.000 1.877 46 A HA -0.214 4.115 4.320 0.015 0.000 0.216 46 A C 2.268 179.880 177.584 0.046 0.000 1.186 46 A CA 1.853 53.911 52.037 0.036 0.000 0.620 46 A CB -0.683 18.347 19.000 0.050 0.000 0.822 46 A HN 0.225 nan 8.150 nan 0.000 0.443 47 S N -0.750 114.966 115.700 0.026 0.000 2.356 47 S HA -0.173 4.306 4.470 0.015 0.000 0.223 47 S C 1.973 176.591 174.600 0.029 0.000 1.032 47 S CA 1.579 59.797 58.200 0.030 0.000 1.005 47 S CB -0.380 62.826 63.200 0.010 0.000 0.867 47 S HN 0.562 nan 8.310 nan 0.000 0.449 48 E N 1.165 121.366 120.200 0.002 0.000 2.077 48 E HA -0.057 4.302 4.350 0.015 0.000 0.193 48 E C 2.380 178.974 176.600 -0.008 0.000 0.989 48 E CA 1.113 57.505 56.400 -0.013 0.000 0.800 48 E CB -0.649 29.026 29.700 -0.043 0.000 0.746 48 E HN 0.605 nan 8.360 nan 0.000 0.452 49 A N 1.671 124.479 122.820 -0.020 0.000 1.877 49 A HA -0.073 4.256 4.320 0.015 0.000 0.216 49 A C 2.461 180.188 177.584 0.239 0.000 1.186 49 A CA 2.039 54.093 52.037 0.027 0.000 0.620 49 A CB -0.629 18.381 19.000 0.017 0.000 0.822 49 A HN 0.268 nan 8.150 nan 0.000 0.443 50 A N -1.091 121.832 122.820 0.172 0.000 1.883 50 A HA -0.234 4.095 4.320 0.015 0.000 0.217 50 A C 2.165 179.839 177.584 0.150 0.000 1.186 50 A CA 2.231 54.370 52.037 0.171 0.000 0.624 50 A CB -0.567 18.515 19.000 0.137 0.000 0.822 50 A HN 0.501 nan 8.150 nan 0.000 0.444 51 Q N 0.072 119.937 119.800 0.108 0.000 2.124 51 Q HA -0.125 4.224 4.340 0.015 0.000 0.202 51 Q C 1.913 177.969 176.000 0.094 0.000 0.977 51 Q CA 2.105 57.959 55.803 0.084 0.000 0.850 51 Q CB -0.324 28.444 28.738 0.050 0.000 0.901 51 Q HN 0.705 nan 8.270 nan 0.000 0.429 52 K N -0.416 120.055 120.400 0.119 0.000 2.097 52 K HA -0.110 4.219 4.320 0.015 0.000 0.206 52 K C 2.060 178.763 176.600 0.172 0.000 1.049 52 K CA 1.322 57.693 56.287 0.140 0.000 0.933 52 K CB -0.209 32.405 32.500 0.190 0.000 0.717 52 K HN 0.228 nan 8.250 nan 0.000 0.442 53 L N 0.390 121.764 121.223 0.251 0.000 2.017 53 L HA -0.193 4.156 4.340 0.015 0.000 0.208 53 L C 2.428 179.423 176.870 0.208 0.000 1.073 53 L CA 1.361 56.366 54.840 0.275 0.000 0.745 53 L CB -0.890 41.313 42.059 0.241 0.000 0.894 53 L HN 0.180 nan 8.230 nan 0.000 0.432 54 T N -0.745 113.896 114.554 0.146 0.000 2.746 54 T HA -0.189 4.170 4.350 0.015 0.000 0.267 54 T C 1.792 176.531 174.700 0.065 0.000 1.039 54 T CA 1.424 63.590 62.100 0.110 0.000 1.142 54 T CB -0.145 68.780 68.868 0.095 0.000 0.866 54 T HN 0.376 nan 8.240 nan 0.000 0.444 55 E N 0.492 120.714 120.200 0.035 0.000 2.072 55 E HA -0.092 4.267 4.350 0.015 0.000 0.191 55 E C 2.278 178.837 176.600 -0.069 0.000 0.985 55 E CA 0.913 57.309 56.400 -0.006 0.000 0.801 55 E CB -0.017 29.681 29.700 -0.004 0.000 0.750 55 E HN 0.357 nan 8.360 nan 0.000 0.452 56 K N -0.372 119.931 120.400 -0.162 0.000 2.137 56 K HA -0.074 4.255 4.320 0.015 0.000 0.202 56 K C 1.046 177.361 176.600 -0.476 0.000 1.052 56 K CA 0.959 57.000 56.287 -0.411 0.000 0.961 56 K CB 0.225 32.290 32.500 -0.724 0.000 0.741 56 K HN 0.096 nan 8.250 nan 0.000 0.452 57 Y N -1.031 119.283 120.300 0.023 0.000 2.445 57 Y HA 0.301 4.857 4.550 0.009 0.000 0.247 57 Y C 1.123 177.033 175.900 0.017 0.000 1.129 57 Y CA 0.043 58.151 58.100 0.013 0.000 1.251 57 Y CB 1.144 39.603 38.460 -0.001 0.000 1.176 57 Y HN 0.253 nan 8.280 nan 0.000 0.522 58 G N 1.089 109.964 108.800 0.126 0.000 2.153 58 G HA2 -0.269 3.700 3.960 0.015 0.000 0.252 58 G HA3 -0.269 3.700 3.960 0.015 0.000 0.252 58 G C 0.196 175.154 174.900 0.096 0.000 0.994 58 G CA 0.342 45.497 45.100 0.090 0.000 0.698 58 G HN 0.433 nan 8.290 nan 0.000 0.521 59 V N -2.820 117.166 119.914 0.119 0.000 2.863 59 V HA 0.845 4.974 4.120 0.015 0.000 0.307 59 V C 0.508 176.670 176.094 0.113 0.000 1.061 59 V CA -1.358 60.999 62.300 0.096 0.000 1.024 59 V CB 1.767 33.632 31.823 0.070 0.000 1.049 59 V HN 0.199 nan 8.190 nan 0.000 0.471 60 E N 1.864 122.143 120.200 0.132 0.000 2.360 60 E HA 0.511 4.870 4.350 0.015 0.000 0.269 60 E C 0.247 177.002 176.600 0.259 0.000 1.022 60 E CA 0.507 57.032 56.400 0.209 0.000 0.887 60 E CB 0.921 30.823 29.700 0.336 0.000 0.990 60 E HN 1.157 nan 8.360 nan 0.000 0.426 61 T N 0.588 115.292 114.554 0.249 0.000 2.865 61 T HA 0.717 5.076 4.350 0.015 0.000 0.294 61 T C -0.506 174.323 174.700 0.215 0.000 1.119 61 T CA -1.065 61.183 62.100 0.246 0.000 1.007 61 T CB 1.179 70.149 68.868 0.169 0.000 1.225 61 T HN 0.437 nan 8.240 nan 0.000 0.515 62 M N 1.016 120.744 119.600 0.212 0.000 2.465 62 M HA 0.669 5.158 4.480 0.015 0.000 0.284 62 M C -2.070 174.331 176.300 0.168 0.000 1.212 62 M CA -0.786 54.606 55.300 0.154 0.000 0.910 62 M CB 2.102 34.774 32.600 0.120 0.000 1.725 62 M HN 1.125 nan 8.290 nan 0.000 0.477 63 A N 3.019 125.930 122.820 0.150 0.000 2.350 63 A HA 0.892 5.221 4.320 0.015 0.000 0.324 63 A C -1.985 175.723 177.584 0.208 0.000 1.118 63 A CA -0.420 51.708 52.037 0.152 0.000 0.783 63 A CB 1.116 20.170 19.000 0.090 0.000 1.236 63 A HN 0.768 nan 8.150 nan 0.000 0.457 64 F N 1.401 121.371 119.950 0.033 0.000 2.588 64 F HA 0.449 4.985 4.527 0.015 0.000 0.318 64 F C 0.129 175.941 175.800 0.021 0.000 1.155 64 F CA -0.419 57.594 58.000 0.021 0.000 0.967 64 F CB 1.621 40.633 39.000 0.019 0.000 1.236 64 F HN 0.682 nan 8.300 nan 0.000 0.455 65 R N 4.570 124.921 120.500 -0.248 0.000 2.442 65 R HA 0.517 4.866 4.340 0.015 0.000 0.291 65 R C -1.512 174.805 176.300 0.028 0.000 1.069 65 R CA 0.221 56.255 56.100 -0.109 0.000 1.022 65 R CB 0.614 30.809 30.300 -0.174 0.000 0.976 65 R HN 0.753 nan 8.270 nan 0.000 0.443 66 C N 4.384 123.740 119.300 0.093 0.000 2.871 66 C HA 0.194 4.663 4.460 0.015 0.000 0.378 66 C C -1.346 173.702 174.990 0.096 0.000 1.052 66 C CA -0.894 58.201 59.018 0.129 0.000 1.250 66 C CB 1.490 29.343 27.740 0.187 0.000 1.689 66 C HN 0.891 nan 8.230 nan 0.000 0.506 67 D N 3.343 123.797 120.400 0.091 0.000 2.380 67 D HA 0.228 4.877 4.640 0.015 0.000 0.230 67 D C 1.342 177.721 176.300 0.132 0.000 1.154 67 D CA -0.068 53.991 54.000 0.098 0.000 0.859 67 D CB 1.488 42.341 40.800 0.089 0.000 1.045 67 D HN 0.676 nan 8.370 nan 0.000 0.495 68 V N 2.310 122.306 119.914 0.136 0.000 2.867 68 V HA -0.164 3.965 4.120 0.015 0.000 0.260 68 V C 1.743 178.003 176.094 0.277 0.000 1.099 68 V CA 1.850 64.257 62.300 0.178 0.000 1.122 68 V CB -1.094 30.805 31.823 0.127 0.000 0.708 68 V HN 0.526 nan 8.190 nan 0.000 0.490 69 S N -0.085 115.760 115.700 0.242 0.000 2.522 69 S HA -0.003 4.476 4.470 0.015 0.000 0.227 69 S C 1.048 175.900 174.600 0.420 0.000 0.986 69 S CA 0.541 58.936 58.200 0.325 0.000 0.929 69 S CB -0.768 62.562 63.200 0.216 0.000 0.769 69 S HN 0.691 nan 8.310 nan 0.000 0.529 70 N N 0.632 119.510 118.700 0.297 0.000 2.485 70 N HA 0.136 4.885 4.740 0.015 0.000 0.243 70 N C 0.187 175.774 175.510 0.128 0.000 0.987 70 N CA -0.521 52.648 53.050 0.199 0.000 0.940 70 N CB 0.656 39.216 38.487 0.121 0.000 1.122 70 N HN 0.294 nan 8.380 nan 0.000 0.509 71 Y N 4.329 124.539 120.300 -0.149 0.000 2.114 71 Y HA -0.186 4.373 4.550 0.015 0.000 0.282 71 Y C 1.604 177.398 175.900 -0.178 0.000 1.165 71 Y CA 1.861 59.705 58.100 -0.426 0.000 1.148 71 Y CB 0.312 38.285 38.460 -0.813 0.000 0.972 71 Y HN 0.524 nan 8.280 nan 0.000 0.504 72 E N 0.508 120.557 120.200 -0.252 0.000 2.110 72 E HA -0.200 4.159 4.350 0.015 0.000 0.193 72 E C 2.043 178.526 176.600 -0.195 0.000 0.988 72 E CA 1.541 57.783 56.400 -0.264 0.000 0.804 72 E CB -0.281 29.383 29.700 -0.060 0.000 0.745 72 E HN 0.713 nan 8.360 nan 0.000 0.458 73 E N 0.365 120.514 120.200 -0.085 0.000 2.153 73 E HA -0.109 4.250 4.350 0.015 0.000 0.194 73 E C 2.183 178.773 176.600 -0.018 0.000 0.988 73 E CA 0.826 57.227 56.400 0.000 0.000 0.811 73 E CB 0.112 29.846 29.700 0.057 0.000 0.746 73 E HN 0.036 nan 8.360 nan 0.000 0.466 74 V N 1.481 121.338 119.914 -0.094 0.000 2.379 74 V HA -0.246 3.883 4.120 0.015 0.000 0.245 74 V C 2.360 178.334 176.094 -0.200 0.000 1.044 74 V CA 1.720 63.965 62.300 -0.091 0.000 1.036 74 V CB -0.378 31.437 31.823 -0.014 0.000 0.664 74 V HN 0.184 nan 8.190 nan 0.000 0.453 75 K N 0.453 120.614 120.400 -0.399 0.000 2.020 75 K HA -0.277 4.052 4.320 0.015 0.000 0.212 75 K C 2.328 178.805 176.600 -0.206 0.000 1.050 75 K CA 2.040 58.116 56.287 -0.352 0.000 0.929 75 K CB -0.228 31.973 32.500 -0.499 0.000 0.714 75 K HN 0.307 nan 8.250 nan 0.000 0.443 76 K N 0.464 120.770 120.400 -0.156 0.000 2.057 76 K HA -0.172 4.157 4.320 0.015 0.000 0.207 76 K C 2.202 178.649 176.600 -0.254 0.000 1.049 76 K CA 1.266 57.495 56.287 -0.097 0.000 0.931 76 K CB -0.177 32.352 32.500 0.050 0.000 0.714 76 K HN 0.145 nan 8.250 nan 0.000 0.440 77 L N 1.330 122.419 121.223 -0.223 0.000 2.012 77 L HA -0.207 4.142 4.340 0.015 0.000 0.210 77 L C 1.939 178.588 176.870 -0.369 0.000 1.073 77 L CA 1.613 56.207 54.840 -0.411 0.000 0.748 77 L CB -0.456 41.546 42.059 -0.095 0.000 0.891 77 L HN 0.190 nan 8.230 nan 0.000 0.431 78 L N -0.592 120.501 121.223 -0.218 0.000 2.156 78 L HA -0.126 4.223 4.340 0.015 0.000 0.208 78 L C 2.507 179.277 176.870 -0.168 0.000 1.095 78 L CA 1.416 56.160 54.840 -0.160 0.000 0.770 78 L CB -1.183 40.814 42.059 -0.103 0.000 0.914 78 L HN 0.454 nan 8.230 nan 0.000 0.439 79 E N 0.040 120.126 120.200 -0.190 0.000 2.077 79 E HA -0.175 4.184 4.350 0.015 0.000 0.193 79 E C 2.298 178.777 176.600 -0.201 0.000 0.989 79 E CA 1.248 57.551 56.400 -0.161 0.000 0.800 79 E CB -0.077 29.544 29.700 -0.131 0.000 0.746 79 E HN 0.459 nan 8.360 nan 0.000 0.452 80 A N 0.923 123.526 122.820 -0.361 0.000 1.902 80 A HA -0.153 4.176 4.320 0.015 0.000 0.217 80 A C 2.505 179.938 177.584 -0.252 0.000 1.181 80 A CA 1.202 52.986 52.037 -0.421 0.000 0.623 80 A CB -0.682 17.662 19.000 -1.093 0.000 0.818 80 A HN 0.119 nan 8.150 nan 0.000 0.443 81 V N 0.416 120.208 119.914 -0.204 0.000 2.287 81 V HA -0.305 3.824 4.120 0.015 0.000 0.248 81 V C 2.553 178.651 176.094 0.006 0.000 1.053 81 V CA 2.466 64.748 62.300 -0.029 0.000 1.027 81 V CB -0.719 31.098 31.823 -0.010 0.000 0.646 81 V HN 0.714 nan 8.190 nan 0.000 0.447 82 K N 0.278 120.649 120.400 -0.049 0.000 2.063 82 K HA -0.236 4.093 4.320 0.015 0.000 0.208 82 K C 2.301 178.873 176.600 -0.047 0.000 1.048 82 K CA 2.052 58.317 56.287 -0.036 0.000 0.928 82 K CB -0.244 32.221 32.500 -0.058 0.000 0.713 82 K HN 0.578 nan 8.250 nan 0.000 0.442 83 E N 1.637 121.788 120.200 -0.082 0.000 2.051 83 E HA -0.255 4.104 4.350 0.015 0.000 0.192 83 E C 1.843 178.367 176.600 -0.127 0.000 0.991 83 E CA 1.926 58.272 56.400 -0.089 0.000 0.799 83 E CB -0.539 29.108 29.700 -0.088 0.000 0.748 83 E HN 0.363 nan 8.360 nan 0.000 0.449 84 K N -1.196 119.087 120.400 -0.195 0.000 2.025 84 K HA 0.051 4.380 4.320 0.015 0.000 0.207 84 K C 1.421 177.728 176.600 -0.489 0.000 1.049 84 K CA 1.800 57.839 56.287 -0.414 0.000 0.933 84 K CB -0.308 31.835 32.500 -0.595 0.000 0.714 84 K HN 0.408 nan 8.250 nan 0.000 0.438 85 F N -1.737 118.190 119.950 -0.039 0.000 2.740 85 F HA 0.329 4.866 4.527 0.016 0.000 0.304 85 F C 1.423 177.198 175.800 -0.042 0.000 1.098 85 F CA 0.279 58.258 58.000 -0.036 0.000 1.258 85 F CB 0.770 39.747 39.000 -0.037 0.000 1.061 85 F HN 0.246 nan 8.300 nan 0.000 0.598 86 G N 1.328 110.192 108.800 0.107 0.000 2.184 86 G HA2 -0.308 3.661 3.960 0.015 0.000 0.264 86 G HA3 -0.308 3.661 3.960 0.015 0.000 0.264 86 G C 0.241 175.155 174.900 0.024 0.000 0.975 86 G CA 0.736 45.859 45.100 0.039 0.000 0.642 86 G HN 0.545 nan 8.290 nan 0.000 0.536 87 K N -1.913 118.516 120.400 0.048 0.000 2.597 87 K HA 0.816 5.145 4.320 0.015 0.000 0.282 87 K C -1.892 174.691 176.600 -0.028 0.000 0.975 87 K CA -1.331 54.950 56.287 -0.010 0.000 0.867 87 K CB 1.839 34.325 32.500 -0.023 0.000 1.465 87 K HN 0.845 nan 8.250 nan 0.000 0.417 88 L N 1.212 122.393 121.223 -0.071 0.000 2.526 88 L HA 0.429 4.778 4.340 0.015 0.000 0.263 88 L C -1.119 175.692 176.870 -0.099 0.000 0.943 88 L CA 0.013 54.800 54.840 -0.088 0.000 0.859 88 L CB 2.212 44.228 42.059 -0.072 0.000 1.313 88 L HN 0.877 nan 8.230 nan 0.000 0.406 89 D N 1.628 121.967 120.400 -0.102 0.000 2.470 89 D HA 0.185 4.834 4.640 0.015 0.000 0.238 89 D C -0.371 175.884 176.300 -0.074 0.000 1.054 89 D CA 0.542 54.488 54.000 -0.090 0.000 0.896 89 D CB 1.078 41.822 40.800 -0.093 0.000 1.118 89 D HN 0.568 nan 8.370 nan 0.000 0.497 90 T N 0.956 115.466 114.554 -0.073 0.000 2.916 90 T HA 0.458 4.817 4.350 0.015 0.000 0.298 90 T C -0.550 174.124 174.700 -0.043 0.000 1.031 90 T CA -0.527 61.540 62.100 -0.056 0.000 0.993 90 T CB 3.080 71.907 68.868 -0.068 0.000 1.045 90 T HN -0.307 nan 8.240 nan 0.000 0.454 91 V N 3.065 122.967 119.914 -0.020 0.000 2.487 91 V HA 0.566 4.695 4.120 0.015 0.000 0.298 91 V C -0.542 175.548 176.094 -0.007 0.000 1.028 91 V CA -0.751 61.546 62.300 -0.004 0.000 0.860 91 V CB 1.965 33.803 31.823 0.025 0.000 0.991 91 V HN 0.767 nan 8.190 nan 0.000 0.427 92 V N 4.492 124.400 119.914 -0.011 0.000 2.350 92 V HA 0.420 4.549 4.120 0.015 0.000 0.285 92 V C 0.064 176.155 176.094 -0.006 0.000 1.014 92 V CA -0.728 61.562 62.300 -0.018 0.000 0.831 92 V CB 1.602 33.406 31.823 -0.031 0.000 1.000 92 V HN 0.815 nan 8.190 nan 0.000 0.433 93 N N 3.843 122.538 118.700 -0.009 0.000 3.083 93 N HA 0.319 5.068 4.740 0.015 0.000 0.260 93 N C 0.799 176.297 175.510 -0.020 0.000 1.163 93 N CA 0.085 53.133 53.050 -0.004 0.000 1.060 93 N CB 1.786 40.272 38.487 -0.002 0.000 1.345 93 N HN 0.821 nan 8.380 nan 0.000 0.515 94 A N 0.452 123.266 122.820 -0.010 0.000 2.220 94 A HA 0.296 4.625 4.320 0.015 0.000 0.211 94 A C 1.131 178.715 177.584 0.001 0.000 1.176 94 A CA -0.070 51.957 52.037 -0.017 0.000 0.834 94 A CB 0.216 19.208 19.000 -0.014 0.000 0.868 94 A HN 0.479 nan 8.150 nan 0.000 0.488 95 A N 0.326 123.155 122.820 0.016 0.000 2.520 95 A HA 0.498 4.827 4.320 0.015 0.000 0.245 95 A C 0.623 178.218 177.584 0.018 0.000 1.072 95 A CA 0.738 52.791 52.037 0.028 0.000 0.761 95 A CB -0.429 18.596 19.000 0.042 0.000 1.004 95 A HN 1.354 nan 8.150 nan 0.000 0.499 96 G N 1.006 109.826 108.800 0.034 0.000 2.702 96 G HA2 0.573 4.542 3.960 0.015 0.000 0.296 96 G HA3 0.573 4.542 3.960 0.015 0.000 0.296 96 G C -0.835 174.110 174.900 0.076 0.000 1.463 96 G CA -0.113 45.016 45.100 0.048 0.000 0.890 96 G HN 1.469 nan 8.290 nan 0.000 0.534 97 I N -1.327 119.303 120.570 0.101 0.000 3.002 97 I HA 0.836 5.015 4.170 0.015 0.000 0.310 97 I C -1.263 174.949 176.117 0.158 0.000 1.087 97 I CA -1.329 60.032 61.300 0.100 0.000 1.017 97 I CB 2.783 40.828 38.000 0.075 0.000 1.226 97 I HN 0.401 nan 8.210 nan 0.000 0.443 98 N N 1.816 120.554 118.700 0.062 0.000 2.242 98 N HA 0.548 5.297 4.740 0.015 0.000 0.292 98 N C -1.693 173.832 175.510 0.026 0.000 1.125 98 N CA -0.651 52.400 53.050 0.000 0.000 0.783 98 N CB 2.380 40.669 38.487 -0.329 0.000 1.558 98 N HN 0.568 nan 8.380 nan 0.000 0.472 99 R N 2.073 122.630 120.500 0.094 0.000 2.574 99 R HA 0.417 4.766 4.340 0.015 0.000 0.288 99 R C -0.645 175.623 176.300 -0.053 0.000 1.004 99 R CA -0.561 55.562 56.100 0.038 0.000 0.895 99 R CB 1.851 32.266 30.300 0.191 0.000 1.191 99 R HN 0.543 nan 8.270 nan 0.000 0.444 100 R N 2.841 123.115 120.500 -0.376 0.000 2.246 100 R HA 0.472 4.821 4.340 0.015 0.000 0.332 100 R C -0.494 175.329 176.300 -0.794 0.000 0.974 100 R CA -0.494 55.390 56.100 -0.360 0.000 0.837 100 R CB 1.255 31.424 30.300 -0.219 0.000 1.145 100 R HN 0.550 nan 8.270 nan 0.000 0.467 101 H N 1.696 120.617 119.070 -0.248 0.000 3.046 101 H HA 0.238 4.804 4.556 0.015 0.000 0.363 101 H C -2.624 172.728 175.328 0.041 0.000 1.203 101 H CA -2.232 53.664 56.048 -0.253 0.000 1.169 101 H CB 2.193 31.572 29.762 -0.639 0.000 1.851 101 H HN 0.286 nan 8.280 nan 0.000 0.546 102 P HA -0.011 nan 4.420 nan 0.000 0.265 102 P C 0.641 178.126 177.300 0.309 0.000 1.193 102 P CA 0.283 63.504 63.100 0.200 0.000 0.765 102 P CB 0.545 32.319 31.700 0.124 0.000 0.823 103 A N 4.629 127.633 122.820 0.307 0.000 1.917 103 A HA -0.233 4.096 4.320 0.015 0.000 0.219 103 A C 1.816 179.525 177.584 0.207 0.000 1.182 103 A CA 1.774 53.995 52.037 0.306 0.000 0.633 103 A CB -1.003 18.113 19.000 0.193 0.000 0.819 103 A HN 0.673 nan 8.150 nan 0.000 0.448 104 E N 0.293 120.576 120.200 0.139 0.000 2.347 104 E HA -0.164 4.195 4.350 0.015 0.000 0.196 104 E C 0.791 177.442 176.600 0.085 0.000 1.008 104 E CA 1.419 57.869 56.400 0.084 0.000 0.852 104 E CB -0.303 29.433 29.700 0.059 0.000 0.783 104 E HN 0.804 nan 8.360 nan 0.000 0.505 105 E N -0.354 119.919 120.200 0.121 0.000 2.562 105 E HA 0.151 4.510 4.350 0.015 0.000 0.214 105 E C -0.587 176.060 176.600 0.079 0.000 0.979 105 E CA -0.595 55.853 56.400 0.079 0.000 1.002 105 E CB 0.129 29.862 29.700 0.056 0.000 1.048 105 E HN 0.018 nan 8.360 nan 0.000 0.488 106 F N 3.603 123.569 119.950 0.026 0.000 2.590 106 F HA 0.060 4.596 4.527 0.015 0.000 0.389 106 F C -1.975 173.782 175.800 -0.072 0.000 1.049 106 F CA -2.229 55.776 58.000 0.009 0.000 1.199 106 F CB 0.416 39.536 39.000 0.200 0.000 1.058 106 F HN -0.120 nan 8.300 nan 0.000 0.556 107 P HA 0.037 nan 4.420 nan 0.000 0.268 107 P C 0.599 178.040 177.300 0.234 0.000 1.204 107 P CA 0.133 63.250 63.100 0.028 0.000 0.768 107 P CB 0.664 32.291 31.700 -0.123 0.000 0.842 108 L N 2.006 123.314 121.223 0.143 0.000 2.093 108 L HA -0.166 4.183 4.340 0.015 0.000 0.208 108 L C 2.042 179.023 176.870 0.184 0.000 1.085 108 L CA 1.629 56.553 54.840 0.140 0.000 0.755 108 L CB -0.793 41.295 42.059 0.049 0.000 0.904 108 L HN 0.417 nan 8.230 nan 0.000 0.435 109 D N -0.041 120.446 120.400 0.145 0.000 2.117 109 D HA -0.230 4.419 4.640 0.015 0.000 0.197 109 D C 1.720 178.132 176.300 0.186 0.000 0.987 109 D CA 1.394 55.479 54.000 0.141 0.000 0.829 109 D CB -0.378 40.481 40.800 0.099 0.000 0.961 109 D HN 0.397 nan 8.370 nan 0.000 0.460 110 E N -0.752 119.588 120.200 0.233 0.000 2.106 110 E HA -0.079 4.280 4.350 0.015 0.000 0.192 110 E C 1.852 178.705 176.600 0.421 0.000 0.984 110 E CA 0.358 56.943 56.400 0.308 0.000 0.806 110 E CB -0.333 29.549 29.700 0.304 0.000 0.750 110 E HN 0.251 nan 8.360 nan 0.000 0.458 111 F N 2.111 122.246 119.950 0.307 0.000 2.069 111 F HA -0.219 4.318 4.527 0.016 0.000 0.298 111 F C 2.293 178.057 175.800 -0.062 0.000 1.113 111 F CA 1.674 59.634 58.000 -0.067 0.000 1.214 111 F CB 0.060 38.920 39.000 -0.233 0.000 0.978 111 F HN -0.185 nan 8.300 nan 0.000 0.474 112 R N -0.208 120.439 120.500 0.246 0.000 2.081 112 R HA -0.226 4.123 4.340 0.015 0.000 0.235 112 R C 2.328 178.631 176.300 0.005 0.000 1.131 112 R CA 1.661 57.829 56.100 0.114 0.000 0.960 112 R CB -0.800 29.596 30.300 0.159 0.000 0.856 112 R HN 0.482 nan 8.270 nan 0.000 0.436 113 Q N 0.963 120.802 119.800 0.066 0.000 2.096 113 Q HA -0.158 4.191 4.340 0.015 0.000 0.204 113 Q C 1.989 177.985 176.000 -0.005 0.000 0.982 113 Q CA 1.690 57.527 55.803 0.057 0.000 0.850 113 Q CB 0.081 28.880 28.738 0.101 0.000 0.901 113 Q HN 0.187 nan 8.270 nan 0.000 0.422 114 V N 0.730 120.623 119.914 -0.036 0.000 2.407 114 V HA -0.257 3.872 4.120 0.015 0.000 0.248 114 V C 2.203 178.183 176.094 -0.191 0.000 1.055 114 V CA 1.594 63.852 62.300 -0.070 0.000 1.049 114 V CB -0.387 31.396 31.823 -0.067 0.000 0.662 114 V HN 0.377 nan 8.190 nan 0.000 0.455 115 I N -0.380 120.000 120.570 -0.316 0.000 2.406 115 I HA -0.162 4.017 4.170 0.015 0.000 0.249 115 I C 2.459 178.229 176.117 -0.578 0.000 1.122 115 I CA 1.179 62.201 61.300 -0.464 0.000 1.431 115 I CB -0.271 37.411 38.000 -0.529 0.000 1.087 115 I HN 0.331 nan 8.210 nan 0.000 0.424 116 E N 0.203 120.154 120.200 -0.414 0.000 2.085 116 E HA -0.199 4.160 4.350 0.015 0.000 0.194 116 E C 2.292 178.870 176.600 -0.036 0.000 0.994 116 E CA 1.557 57.860 56.400 -0.162 0.000 0.801 116 E CB -0.079 29.689 29.700 0.114 0.000 0.743 116 E HN 0.289 nan 8.360 nan 0.000 0.453 117 V N 1.753 121.644 119.914 -0.038 0.000 2.244 117 V HA -0.219 3.910 4.120 0.015 0.000 0.244 117 V C 1.732 177.794 176.094 -0.054 0.000 1.042 117 V CA 1.866 64.165 62.300 -0.003 0.000 1.006 117 V CB -0.465 31.370 31.823 0.021 0.000 0.641 117 V HN 0.225 nan 8.190 nan 0.000 0.446 118 N N -0.480 118.153 118.700 -0.111 0.000 2.300 118 N HA -0.018 4.731 4.740 0.015 0.000 0.179 118 N C 1.390 176.807 175.510 -0.155 0.000 1.016 118 N CA 1.017 53.987 53.050 -0.132 0.000 0.876 118 N CB -0.001 38.375 38.487 -0.184 0.000 0.979 118 N HN 0.405 nan 8.380 nan 0.000 0.432 119 L N -1.191 119.909 121.223 -0.205 0.000 2.541 119 L HA 0.312 4.661 4.340 0.015 0.000 0.187 119 L C 1.424 178.251 176.870 -0.072 0.000 1.098 119 L CA 0.818 55.553 54.840 -0.174 0.000 0.846 119 L CB -0.768 41.132 42.059 -0.264 0.000 1.151 119 L HN -0.192 nan 8.230 nan 0.000 0.492 120 F N 1.024 120.841 119.950 -0.221 0.000 2.095 120 F HA -0.018 4.518 4.527 0.015 0.000 0.298 120 F C 2.538 177.867 175.800 -0.785 0.000 1.104 120 F CA 1.176 58.894 58.000 -0.470 0.000 1.232 120 F CB -1.831 36.890 39.000 -0.466 0.000 0.987 120 F HN 0.228 nan 8.300 nan 0.000 0.475 121 G N -1.046 107.605 108.800 -0.248 0.000 2.418 121 G HA2 -0.230 3.739 3.960 0.015 0.000 0.217 121 G HA3 -0.230 3.739 3.960 0.015 0.000 0.217 121 G C 1.788 176.670 174.900 -0.030 0.000 1.158 121 G CA 1.499 46.536 45.100 -0.104 0.000 0.771 121 G HN 0.329 nan 8.290 nan 0.000 0.545 122 T N -0.083 114.454 114.554 -0.028 0.000 2.684 122 T HA -0.190 4.169 4.350 0.015 0.000 0.267 122 T C 1.951 176.685 174.700 0.057 0.000 1.036 122 T CA 1.453 63.560 62.100 0.012 0.000 1.148 122 T CB -0.355 68.505 68.868 -0.014 0.000 0.863 122 T HN 0.363 nan 8.240 nan 0.000 0.436 123 Y N 1.183 121.454 120.300 -0.048 0.000 2.114 123 Y HA -0.264 4.295 4.550 0.015 0.000 0.282 123 Y C 2.062 178.068 175.900 0.177 0.000 1.165 123 Y CA 1.192 59.301 58.100 0.016 0.000 1.148 123 Y CB -0.756 37.693 38.460 -0.018 0.000 0.972 123 Y HN 0.245 nan 8.280 nan 0.000 0.504 124 Y N -0.650 119.577 120.300 -0.121 0.000 2.165 124 Y HA -0.215 4.344 4.550 0.015 0.000 0.286 124 Y C 2.756 178.603 175.900 -0.088 0.000 1.155 124 Y CA 1.156 59.188 58.100 -0.115 0.000 1.164 124 Y CB -1.432 37.125 38.460 0.162 0.000 0.978 124 Y HN 0.027 nan 8.280 nan 0.000 0.513 125 V N -1.283 118.707 119.914 0.128 0.000 2.261 125 V HA -0.327 3.802 4.120 0.015 0.000 0.246 125 V C 2.532 178.673 176.094 0.078 0.000 1.047 125 V CA 1.740 64.091 62.300 0.084 0.000 1.015 125 V CB -1.146 30.721 31.823 0.074 0.000 0.642 125 V HN 0.492 nan 8.190 nan 0.000 0.446 126 C N -0.384 118.972 119.300 0.094 0.000 2.398 126 C HA -0.208 4.261 4.460 0.015 0.000 0.276 126 C C 2.930 178.105 174.990 0.309 0.000 1.222 126 C CA 1.615 60.769 59.018 0.228 0.000 1.746 126 C CB -1.210 26.677 27.740 0.244 0.000 2.039 126 C HN 0.543 nan 8.230 nan 0.000 0.470 127 R N 0.783 121.334 120.500 0.085 0.000 2.083 127 R HA -0.147 4.202 4.340 0.015 0.000 0.237 127 R C 2.030 178.399 176.300 0.115 0.000 1.137 127 R CA 1.657 57.803 56.100 0.077 0.000 0.951 127 R CB -0.219 29.896 30.300 -0.309 0.000 0.851 127 R HN 0.522 nan 8.270 nan 0.000 0.434 128 E N -0.194 120.050 120.200 0.073 0.000 2.285 128 E HA -0.063 4.296 4.350 0.015 0.000 0.194 128 E C 1.599 178.214 176.600 0.025 0.000 0.997 128 E CA 0.934 57.359 56.400 0.043 0.000 0.845 128 E CB 0.051 29.742 29.700 -0.015 0.000 0.782 128 E HN 0.440 nan 8.360 nan 0.000 0.491 129 A N 0.456 123.301 122.820 0.042 0.000 2.067 129 A HA -0.052 4.277 4.320 0.015 0.000 0.217 129 A C 1.886 179.437 177.584 -0.055 0.000 1.156 129 A CA 0.165 52.202 52.037 -0.001 0.000 0.683 129 A CB -0.628 18.388 19.000 0.027 0.000 0.808 129 A HN 0.221 nan 8.150 nan 0.000 0.455 130 F N 2.409 122.227 119.950 -0.219 0.000 2.063 130 F HA -0.328 4.209 4.527 0.016 0.000 0.298 130 F C 2.747 178.321 175.800 -0.376 0.000 1.109 130 F CA 2.419 60.138 58.000 -0.468 0.000 1.212 130 F CB -0.436 38.185 39.000 -0.632 0.000 0.973 130 F HN 0.335 nan 8.300 nan 0.000 0.480 131 S N 0.303 115.865 115.700 -0.230 0.000 2.382 131 S HA -0.211 4.269 4.470 0.015 0.000 0.228 131 S C 2.096 176.503 174.600 -0.322 0.000 1.027 131 S CA 1.600 59.622 58.200 -0.297 0.000 0.991 131 S CB -1.138 62.002 63.200 -0.100 0.000 0.823 131 S HN 0.518 nan 8.310 nan 0.000 0.469 132 L N 0.550 121.631 121.223 -0.237 0.000 2.072 132 L HA 0.088 4.437 4.340 0.015 0.000 0.205 132 L C 2.648 179.372 176.870 -0.243 0.000 1.079 132 L CA 0.860 55.581 54.840 -0.198 0.000 0.752 132 L CB -0.554 41.429 42.059 -0.126 0.000 0.906 132 L HN 0.290 nan 8.230 nan 0.000 0.436 133 L N -0.667 120.381 121.223 -0.292 0.000 2.079 133 L HA -0.205 4.144 4.340 0.015 0.000 0.210 133 L C 2.824 179.477 176.870 -0.363 0.000 1.081 133 L CA 0.904 55.574 54.840 -0.284 0.000 0.752 133 L CB -0.556 41.349 42.059 -0.256 0.000 0.896 133 L HN 0.243 nan 8.230 nan 0.000 0.433 134 R N 0.532 120.672 120.500 -0.600 0.000 2.159 134 R HA -0.168 4.181 4.340 0.015 0.000 0.237 134 R C 1.783 177.886 176.300 -0.328 0.000 1.131 134 R CA 1.228 56.973 56.100 -0.592 0.000 0.982 134 R CB -0.436 29.370 30.300 -0.823 0.000 0.868 134 R HN 0.577 nan 8.270 nan 0.000 0.453 135 E N -0.046 119.994 120.200 -0.267 0.000 2.478 135 E HA 0.017 4.376 4.350 0.015 0.000 0.194 135 E C 0.366 176.890 176.600 -0.127 0.000 1.045 135 E CA -0.141 56.157 56.400 -0.170 0.000 0.868 135 E CB 0.294 29.906 29.700 -0.147 0.000 0.885 135 E HN -0.022 nan 8.360 nan 0.000 0.505 136 S N 1.766 117.385 115.700 -0.135 0.000 2.565 136 S HA 0.004 4.483 4.470 0.015 0.000 0.274 136 S C 0.563 175.117 174.600 -0.077 0.000 1.309 136 S CA -0.627 57.514 58.200 -0.099 0.000 1.043 136 S CB 0.834 63.973 63.200 -0.101 0.000 0.939 136 S HN 0.180 nan 8.310 nan 0.000 0.504 137 D N 2.367 122.732 120.400 -0.059 0.000 2.328 137 D HA 0.050 4.699 4.640 0.015 0.000 0.226 137 D C 0.188 176.465 176.300 -0.038 0.000 1.066 137 D CA 0.190 54.164 54.000 -0.042 0.000 0.861 137 D CB -0.338 40.440 40.800 -0.036 0.000 0.912 137 D HN 0.407 nan 8.370 nan 0.000 0.521 138 N N 0.239 118.911 118.700 -0.046 0.000 2.666 138 N HA 0.211 4.960 4.740 0.015 0.000 0.253 138 N C -3.013 172.469 175.510 -0.047 0.000 1.621 138 N CA -1.172 51.853 53.050 -0.042 0.000 0.785 138 N CB 1.015 39.474 38.487 -0.047 0.000 1.332 138 N HN -0.118 nan 8.380 nan 0.000 0.514 139 P HA 0.314 nan 4.420 nan 0.000 0.292 139 P C -0.947 176.346 177.300 -0.011 0.000 1.287 139 P CA -0.312 62.765 63.100 -0.039 0.000 0.800 139 P CB 1.728 33.395 31.700 -0.055 0.000 0.945 140 S N 3.280 118.971 115.700 -0.014 0.000 2.668 140 S HA 0.573 5.052 4.470 0.015 0.000 0.277 140 S C -0.895 173.709 174.600 0.006 0.000 1.170 140 S CA -0.642 57.553 58.200 -0.010 0.000 0.994 140 S CB 0.146 63.316 63.200 -0.050 0.000 1.051 140 S HN 0.224 nan 8.310 nan 0.000 0.484 141 I N 5.281 125.876 120.570 0.041 0.000 2.377 141 I HA 0.512 4.691 4.170 0.015 0.000 0.293 141 I C -0.644 175.481 176.117 0.013 0.000 0.987 141 I CA -0.669 60.661 61.300 0.051 0.000 1.185 141 I CB 1.634 39.709 38.000 0.126 0.000 1.341 141 I HN 0.537 nan 8.210 nan 0.000 0.455 142 I N 6.220 126.786 120.570 -0.007 0.000 2.420 142 I HA 0.284 4.463 4.170 0.015 0.000 0.282 142 I C -0.611 175.485 176.117 -0.036 0.000 1.019 142 I CA -0.588 60.692 61.300 -0.033 0.000 1.130 142 I CB 0.928 38.901 38.000 -0.045 0.000 1.262 142 I HN 0.511 nan 8.210 nan 0.000 0.454 143 N N 6.463 125.135 118.700 -0.048 0.000 2.498 143 N HA 0.433 5.182 4.740 0.015 0.000 0.287 143 N C -0.526 174.927 175.510 -0.095 0.000 1.097 143 N CA -0.469 52.544 53.050 -0.062 0.000 0.973 143 N CB 2.012 40.463 38.487 -0.060 0.000 1.153 143 N HN 0.331 nan 8.380 nan 0.000 0.472 144 I N 1.531 122.041 120.570 -0.100 0.000 2.304 144 I HA 0.287 4.466 4.170 0.015 0.000 0.291 144 I C 1.378 177.401 176.117 -0.157 0.000 1.018 144 I CA -0.335 60.889 61.300 -0.127 0.000 1.260 144 I CB 0.177 38.111 38.000 -0.111 0.000 1.390 144 I HN 0.487 nan 8.210 nan 0.000 0.475 145 G N 4.454 113.141 108.800 -0.189 0.000 2.829 145 G HA2 0.563 4.532 3.960 0.015 0.000 0.173 145 G HA3 0.563 4.532 3.960 0.015 0.000 0.173 145 G C -0.284 174.492 174.900 -0.206 0.000 1.476 145 G CA 0.005 44.975 45.100 -0.217 0.000 1.072 145 G HN 0.642 nan 8.290 nan 0.000 0.577 146 S N -2.933 112.658 115.700 -0.183 0.000 2.645 146 S HA 0.167 4.646 4.470 0.015 0.000 0.268 146 S C 0.814 175.400 174.600 -0.024 0.000 1.110 146 S CA -0.395 57.724 58.200 -0.134 0.000 0.823 146 S CB 0.118 63.233 63.200 -0.141 0.000 1.091 146 S HN 0.423 nan 8.310 nan 0.000 0.466 147 L N 1.662 122.844 121.223 -0.068 0.000 2.129 147 L HA -0.080 4.269 4.340 0.015 0.000 0.212 147 L C 2.846 179.753 176.870 0.061 0.000 1.087 147 L CA 2.024 56.866 54.840 0.004 0.000 0.757 147 L CB -0.938 40.924 42.059 -0.328 0.000 0.896 147 L HN 0.997 nan 8.230 nan 0.000 0.434 148 T N -3.825 110.732 114.554 0.005 0.000 3.025 148 T HA -0.103 4.256 4.350 0.015 0.000 0.270 148 T C 1.753 176.464 174.700 0.019 0.000 1.126 148 T CA 0.840 62.955 62.100 0.025 0.000 1.105 148 T CB -0.573 68.308 68.868 0.021 0.000 0.884 148 T HN 0.116 nan 8.240 nan 0.000 0.522 149 V N 1.683 121.617 119.914 0.033 0.000 2.380 149 V HA -0.159 3.970 4.120 0.015 0.000 0.251 149 V C 2.703 178.868 176.094 0.118 0.000 1.063 149 V CA 2.415 64.749 62.300 0.057 0.000 1.055 149 V CB -0.589 31.265 31.823 0.053 0.000 0.657 149 V HN 0.647 nan 8.190 nan 0.000 0.455 150 E N 0.096 120.397 120.200 0.168 0.000 2.332 150 E HA 0.062 4.421 4.350 0.015 0.000 0.202 150 E C 0.613 177.261 176.600 0.079 0.000 0.877 150 E CA 0.427 56.899 56.400 0.119 0.000 0.979 150 E CB 0.539 30.273 29.700 0.057 0.000 0.969 150 E HN 0.807 nan 8.360 nan 0.000 0.495 151 E N -0.888 119.367 120.200 0.091 0.000 2.378 151 E HA 0.366 4.725 4.350 0.015 0.000 0.283 151 E C -1.369 175.311 176.600 0.134 0.000 0.979 151 E CA -0.882 55.587 56.400 0.115 0.000 0.795 151 E CB 1.619 31.407 29.700 0.146 0.000 1.221 151 E HN -0.102 nan 8.360 nan 0.000 0.428 152 V N 2.806 122.810 119.914 0.149 0.000 2.275 152 V HA 0.157 4.286 4.120 0.015 0.000 0.272 152 V C 1.250 177.479 176.094 0.225 0.000 1.028 152 V CA 0.210 62.609 62.300 0.165 0.000 0.810 152 V CB 0.457 32.362 31.823 0.137 0.000 1.043 152 V HN 0.958 nan 8.190 nan 0.000 0.453 153 T N 1.078 115.813 114.554 0.300 0.000 3.043 153 T HA 0.191 4.550 4.350 0.015 0.000 0.263 153 T C 0.743 175.671 174.700 0.381 0.000 1.094 153 T CA 0.485 62.841 62.100 0.427 0.000 1.127 153 T CB 0.142 69.401 68.868 0.652 0.000 0.905 153 T HN 0.281 nan 8.240 nan 0.000 0.490 154 M N 2.309 122.101 119.600 0.320 0.000 2.598 154 M HA 0.554 5.043 4.480 0.015 0.000 0.317 154 M C -2.617 173.790 176.300 0.178 0.000 1.179 154 M CA -3.094 52.353 55.300 0.245 0.000 0.936 154 M CB 1.581 34.345 32.600 0.274 0.000 1.713 154 M HN -0.038 nan 8.290 nan 0.000 0.460 155 P HA 0.320 nan 4.420 nan 0.000 0.276 155 P C -0.494 176.881 177.300 0.125 0.000 1.261 155 P CA -0.051 63.120 63.100 0.118 0.000 0.800 155 P CB 0.572 32.321 31.700 0.083 0.000 1.066 156 N N -1.183 117.608 118.700 0.151 0.000 2.901 156 N HA -0.154 4.595 4.740 0.015 0.000 0.248 156 N C 0.359 176.014 175.510 0.242 0.000 1.044 156 N CA 1.274 54.429 53.050 0.176 0.000 0.847 156 N CB -2.094 36.438 38.487 0.074 0.000 1.127 156 N HN 0.650 nan 8.380 nan 0.000 0.562 157 I N -3.006 117.710 120.570 0.243 0.000 3.326 157 I HA 0.298 4.477 4.170 0.015 0.000 0.336 157 I C 1.537 177.789 176.117 0.225 0.000 1.543 157 I CA -0.241 61.208 61.300 0.248 0.000 1.013 157 I CB 0.593 38.686 38.000 0.155 0.000 1.468 157 I HN 0.021 nan 8.210 nan 0.000 0.515 158 S N 1.762 117.592 115.700 0.217 0.000 2.370 158 S HA -0.184 4.295 4.470 0.015 0.000 0.226 158 S C 2.139 176.671 174.600 -0.112 0.000 1.033 158 S CA 1.239 59.502 58.200 0.106 0.000 1.011 158 S CB -0.442 62.871 63.200 0.189 0.000 0.852 158 S HN 0.627 nan 8.310 nan 0.000 0.457 159 A N 0.848 123.367 122.820 -0.502 0.000 1.877 159 A HA -0.034 4.296 4.320 0.015 0.000 0.216 159 A C 2.096 179.410 177.584 -0.450 0.000 1.186 159 A CA 1.594 52.988 52.037 -1.072 0.000 0.620 159 A CB -1.344 16.792 19.000 -1.440 0.000 0.822 159 A HN 0.650 nan 8.150 nan 0.000 0.443 160 Y N 0.650 120.788 120.300 -0.270 0.000 2.128 160 Y HA -0.137 4.422 4.550 0.015 0.000 0.284 160 Y C 2.698 178.511 175.900 -0.145 0.000 1.154 160 Y CA 1.443 59.447 58.100 -0.161 0.000 1.149 160 Y CB -0.578 37.847 38.460 -0.058 0.000 0.976 160 Y HN 0.322 nan 8.280 nan 0.000 0.505 161 A N 0.574 123.400 122.820 0.011 0.000 1.892 161 A HA -0.220 4.109 4.320 0.015 0.000 0.218 161 A C 2.451 179.953 177.584 -0.137 0.000 1.188 161 A CA 2.370 54.375 52.037 -0.052 0.000 0.631 161 A CB -1.648 17.380 19.000 0.046 0.000 0.822 161 A HN 0.638 nan 8.150 nan 0.000 0.447 162 A N 0.197 122.931 122.820 -0.144 0.000 1.908 162 A HA -0.138 4.191 4.320 0.015 0.000 0.218 162 A C 2.555 180.016 177.584 -0.205 0.000 1.181 162 A CA 2.655 54.608 52.037 -0.141 0.000 0.627 162 A CB -1.133 17.796 19.000 -0.120 0.000 0.818 162 A HN 1.140 nan 8.150 nan 0.000 0.445 163 S N -0.229 115.294 115.700 -0.294 0.000 2.370 163 S HA -0.208 4.271 4.470 0.015 0.000 0.226 163 S C 1.884 176.309 174.600 -0.293 0.000 1.033 163 S CA 1.586 59.597 58.200 -0.315 0.000 1.011 163 S CB -0.292 62.695 63.200 -0.356 0.000 0.852 163 S HN 0.483 nan 8.310 nan 0.000 0.457 164 K N 1.173 121.364 120.400 -0.348 0.000 2.116 164 K HA 0.156 4.485 4.320 0.015 0.000 0.203 164 K C 2.457 178.939 176.600 -0.196 0.000 1.052 164 K CA 1.094 57.192 56.287 -0.316 0.000 0.952 164 K CB -1.279 30.972 32.500 -0.416 0.000 0.729 164 K HN 0.536 nan 8.250 nan 0.000 0.446 165 G N 1.088 109.797 108.800 -0.151 0.000 2.422 165 G HA2 -0.201 3.768 3.960 0.015 0.000 0.218 165 G HA3 -0.201 3.768 3.960 0.015 0.000 0.218 165 G C 1.665 176.506 174.900 -0.098 0.000 1.146 165 G CA 1.063 46.106 45.100 -0.095 0.000 0.769 165 G HN 0.399 nan 8.290 nan 0.000 0.547 166 G N 0.566 109.294 108.800 -0.120 0.000 2.421 166 G HA2 -0.171 3.798 3.960 0.015 0.000 0.216 166 G HA3 -0.171 3.798 3.960 0.015 0.000 0.216 166 G C 1.781 176.615 174.900 -0.110 0.000 1.171 166 G CA 1.205 46.238 45.100 -0.112 0.000 0.775 166 G HN 0.305 nan 8.290 nan 0.000 0.543 167 V N 1.634 121.469 119.914 -0.132 0.000 2.332 167 V HA -0.175 3.954 4.120 0.015 0.000 0.248 167 V C 3.345 179.375 176.094 -0.107 0.000 1.055 167 V CA 2.110 64.339 62.300 -0.118 0.000 1.038 167 V CB -0.923 30.814 31.823 -0.144 0.000 0.651 167 V HN 0.494 nan 8.190 nan 0.000 0.450 168 A N -0.667 122.086 122.820 -0.112 0.000 1.883 168 A HA -0.227 4.102 4.320 0.015 0.000 0.217 168 A C 2.495 180.030 177.584 -0.082 0.000 1.186 168 A CA 2.435 54.413 52.037 -0.099 0.000 0.624 168 A CB -0.723 18.225 19.000 -0.086 0.000 0.822 168 A HN 0.502 nan 8.150 nan 0.000 0.444 169 S N -0.759 114.895 115.700 -0.077 0.000 2.387 169 S HA -0.080 4.399 4.470 0.015 0.000 0.226 169 S C 1.851 176.398 174.600 -0.089 0.000 1.026 169 S CA 1.143 59.299 58.200 -0.074 0.000 0.972 169 S CB -0.400 62.761 63.200 -0.066 0.000 0.814 169 S HN 0.498 nan 8.310 nan 0.000 0.477 170 L N 2.075 123.242 121.223 -0.094 0.000 2.013 170 L HA -0.153 4.196 4.340 0.015 0.000 0.212 170 L C 2.221 179.022 176.870 -0.114 0.000 1.073 170 L CA 2.030 56.807 54.840 -0.104 0.000 0.753 170 L CB -1.531 40.484 42.059 -0.075 0.000 0.890 170 L HN 0.202 nan 8.230 nan 0.000 0.432 171 T N -0.260 114.237 114.554 -0.096 0.000 2.665 171 T HA -0.251 4.109 4.350 0.015 0.000 0.268 171 T C 1.870 176.510 174.700 -0.100 0.000 1.035 171 T CA 2.089 64.134 62.100 -0.092 0.000 1.151 171 T CB -0.210 68.609 68.868 -0.082 0.000 0.862 171 T HN 0.392 nan 8.240 nan 0.000 0.438 172 K N 0.952 121.297 120.400 -0.093 0.000 2.097 172 K HA 0.076 4.405 4.320 0.015 0.000 0.205 172 K C 2.658 179.194 176.600 -0.107 0.000 1.050 172 K CA 1.094 57.330 56.287 -0.086 0.000 0.938 172 K CB -0.260 32.199 32.500 -0.070 0.000 0.718 172 K HN 0.280 nan 8.250 nan 0.000 0.442 173 A N 1.415 124.157 122.820 -0.131 0.000 1.902 173 A HA -0.129 4.200 4.320 0.015 0.000 0.217 173 A C 2.110 179.544 177.584 -0.251 0.000 1.181 173 A CA 1.267 53.205 52.037 -0.165 0.000 0.623 173 A CB -0.620 18.280 19.000 -0.168 0.000 0.818 173 A HN 0.148 nan 8.150 nan 0.000 0.443 174 L N -0.937 120.096 121.223 -0.317 0.000 2.056 174 L HA -0.148 4.201 4.340 0.015 0.000 0.207 174 L C 3.102 179.803 176.870 -0.282 0.000 1.078 174 L CA 0.939 55.456 54.840 -0.538 0.000 0.749 174 L CB -0.647 41.078 42.059 -0.558 0.000 0.901 174 L HN 0.433 nan 8.230 nan 0.000 0.433 175 A N 0.668 123.412 122.820 -0.127 0.000 1.908 175 A HA -0.279 4.050 4.320 0.015 0.000 0.218 175 A C 2.309 179.879 177.584 -0.024 0.000 1.181 175 A CA 2.206 54.224 52.037 -0.032 0.000 0.627 175 A CB -0.437 18.538 19.000 -0.042 0.000 0.818 175 A HN 0.288 nan 8.150 nan 0.000 0.445 176 K N 0.306 120.666 120.400 -0.067 0.000 2.032 176 K HA -0.157 4.172 4.320 0.015 0.000 0.209 176 K C 1.784 178.368 176.600 -0.026 0.000 1.048 176 K CA 2.253 58.509 56.287 -0.051 0.000 0.927 176 K CB -0.382 32.078 32.500 -0.068 0.000 0.712 176 K HN 0.607 nan 8.250 nan 0.000 0.441 177 E N -1.522 118.640 120.200 -0.063 0.000 2.112 177 E HA -0.098 4.261 4.350 0.015 0.000 0.190 177 E C 1.190 177.972 176.600 0.304 0.000 0.979 177 E CA 0.786 57.203 56.400 0.028 0.000 0.814 177 E CB -0.045 29.586 29.700 -0.115 0.000 0.762 177 E HN 0.425 nan 8.360 nan 0.000 0.460 178 W N 0.028 121.406 121.300 0.129 0.000 3.220 178 W HA 0.304 4.973 4.660 0.015 0.000 0.328 178 W C 1.875 178.473 176.519 0.131 0.000 1.205 178 W CA -0.022 57.483 57.345 0.267 0.000 1.773 178 W CB -0.628 29.057 29.460 0.374 0.000 1.086 178 W HN 0.060 nan 8.180 nan 0.000 0.622 179 G N 1.923 110.854 108.800 0.218 0.000 2.469 179 G HA2 -0.310 3.659 3.960 0.015 0.000 0.220 179 G HA3 -0.310 3.659 3.960 0.015 0.000 0.220 179 G C 1.707 176.625 174.900 0.031 0.000 1.136 179 G CA 1.244 46.404 45.100 0.100 0.000 0.759 179 G HN 0.369 nan 8.290 nan 0.000 0.562 180 R N -0.845 119.608 120.500 -0.078 0.000 2.237 180 R HA -0.022 4.328 4.340 0.015 0.000 0.219 180 R C 1.230 177.357 176.300 -0.288 0.000 1.080 180 R CA 1.076 57.042 56.100 -0.224 0.000 0.995 180 R CB -0.462 29.616 30.300 -0.369 0.000 0.875 180 R HN 0.423 nan 8.270 nan 0.000 0.462 181 Y N 0.453 120.817 120.300 0.106 0.000 2.468 181 Y HA 0.360 4.918 4.550 0.014 0.000 0.268 181 Y C 1.525 177.429 175.900 0.006 0.000 1.177 181 Y CA -0.237 57.880 58.100 0.029 0.000 1.265 181 Y CB 0.460 38.906 38.460 -0.024 0.000 1.103 181 Y HN 0.352 nan 8.280 nan 0.000 0.522 182 G N 1.008 109.884 108.800 0.128 0.000 2.153 182 G HA2 -0.314 3.655 3.960 0.015 0.000 0.252 182 G HA3 -0.314 3.655 3.960 0.015 0.000 0.252 182 G C 0.082 175.040 174.900 0.097 0.000 0.994 182 G CA 0.165 45.319 45.100 0.091 0.000 0.698 182 G HN 0.369 nan 8.290 nan 0.000 0.521 183 I N 0.738 121.407 120.570 0.164 0.000 2.337 183 I HA 0.368 4.547 4.170 0.015 0.000 0.291 183 I C 0.841 177.065 176.117 0.179 0.000 1.046 183 I CA -0.700 60.704 61.300 0.172 0.000 1.324 183 I CB 0.705 38.861 38.000 0.261 0.000 1.409 183 I HN 0.008 nan 8.210 nan 0.000 0.494 184 R N 4.879 125.440 120.500 0.102 0.000 2.410 184 R HA 0.617 4.966 4.340 0.015 0.000 0.288 184 R C -1.026 175.321 176.300 0.078 0.000 1.051 184 R CA -0.450 55.688 56.100 0.063 0.000 1.021 184 R CB 1.311 31.613 30.300 0.004 0.000 1.032 184 R HN 0.377 nan 8.270 nan 0.000 0.481 185 V N 3.183 123.128 119.914 0.053 0.000 2.524 185 V HA 0.466 4.595 4.120 0.015 0.000 0.297 185 V C -0.609 175.477 176.094 -0.014 0.000 1.035 185 V CA -0.925 61.397 62.300 0.036 0.000 0.867 185 V CB 1.532 33.381 31.823 0.044 0.000 1.004 185 V HN 0.764 nan 8.190 nan 0.000 0.426 186 N N 2.193 120.876 118.700 -0.028 0.000 2.455 186 N HA 0.711 5.460 4.740 0.015 0.000 0.278 186 N C -1.522 173.946 175.510 -0.069 0.000 1.291 186 N CA -0.475 52.545 53.050 -0.051 0.000 0.780 186 N CB 2.863 41.321 38.487 -0.048 0.000 1.520 186 N HN 0.352 nan 8.380 nan 0.000 0.486 187 V N 1.557 121.411 119.914 -0.100 0.000 2.495 187 V HA 0.487 4.616 4.120 0.015 0.000 0.298 187 V C -0.085 175.912 176.094 -0.162 0.000 1.031 187 V CA -0.661 61.556 62.300 -0.140 0.000 0.871 187 V CB 1.669 33.382 31.823 -0.184 0.000 0.988 187 V HN 0.486 nan 8.190 nan 0.000 0.432 188 I N 4.292 124.771 120.570 -0.151 0.000 2.304 188 I HA 0.534 4.713 4.170 0.015 0.000 0.291 188 I C 0.528 176.512 176.117 -0.222 0.000 1.018 188 I CA -0.115 61.089 61.300 -0.160 0.000 1.260 188 I CB 1.419 39.353 38.000 -0.110 0.000 1.390 188 I HN 0.674 nan 8.210 nan 0.000 0.475 189 A N 9.070 131.700 122.820 -0.316 0.000 2.412 189 A HA 0.644 4.973 4.320 0.015 0.000 0.334 189 A C -2.537 174.970 177.584 -0.129 0.000 1.419 189 A CA -1.593 50.243 52.037 -0.334 0.000 0.930 189 A CB -0.156 18.405 19.000 -0.731 0.000 1.149 189 A HN 0.325 nan 8.150 nan 0.000 0.515 190 P HA 0.247 nan 4.420 nan 0.000 0.272 190 P C 0.985 178.315 177.300 0.050 0.000 1.223 190 P CA 0.209 63.292 63.100 -0.029 0.000 0.784 190 P CB 1.075 32.570 31.700 -0.342 0.000 0.923 191 G N 0.591 109.525 108.800 0.223 0.000 2.935 191 G HA2 0.090 4.059 3.960 0.015 0.000 0.157 191 G HA3 0.090 4.059 3.960 0.015 0.000 0.157 191 G C -1.114 173.744 174.900 -0.069 0.000 1.712 191 G CA -0.432 44.644 45.100 -0.039 0.000 1.071 191 G HN 0.435 nan 8.290 nan 0.000 0.539 192 W N -0.262 121.083 121.300 0.074 0.000 2.349 192 W HA 0.621 5.289 4.660 0.015 0.000 0.309 192 W C -1.412 175.276 176.519 0.281 0.000 1.083 192 W CA -0.404 57.047 57.345 0.177 0.000 1.224 192 W CB 1.114 30.570 29.460 -0.007 0.000 1.256 192 W HN 0.158 nan 8.180 nan 0.000 0.461 193 Y N 2.036 122.602 120.300 0.443 0.000 2.406 193 Y HA 0.348 4.907 4.550 0.014 0.000 0.340 193 Y C 0.260 176.107 175.900 -0.089 0.000 0.975 193 Y CA -2.049 56.161 58.100 0.182 0.000 1.056 193 Y CB 1.507 40.008 38.460 0.067 0.000 1.210 193 Y HN 0.266 nan 8.280 nan 0.000 0.448 194 R N 2.570 122.751 120.500 -0.531 0.000 2.343 194 R HA 0.361 4.710 4.340 0.015 0.000 0.326 194 R C -0.268 175.854 176.300 -0.297 0.000 1.055 194 R CA 0.470 55.980 56.100 -0.983 0.000 0.961 194 R CB 0.027 29.644 30.300 -1.137 0.000 0.978 194 R HN 0.928 nan 8.270 nan 0.000 0.443 195 T N -0.672 113.783 114.554 -0.165 0.000 2.778 195 T HA 0.187 4.546 4.350 0.015 0.000 0.293 195 T C 0.808 175.494 174.700 -0.023 0.000 1.144 195 T CA -1.033 61.039 62.100 -0.047 0.000 1.010 195 T CB 1.332 70.206 68.868 0.011 0.000 1.325 195 T HN 0.493 nan 8.240 nan 0.000 0.515 196 K N -0.383 120.014 120.400 -0.005 0.000 2.103 196 K HA -0.098 4.231 4.320 0.015 0.000 0.207 196 K C 2.171 178.782 176.600 0.019 0.000 1.048 196 K CA 1.653 57.943 56.287 0.004 0.000 0.930 196 K CB -0.322 32.179 32.500 0.002 0.000 0.716 196 K HN 0.666 nan 8.250 nan 0.000 0.444 197 M N 0.402 120.016 119.600 0.024 0.000 2.213 197 M HA -0.123 4.366 4.480 0.015 0.000 0.263 197 M C 1.269 177.605 176.300 0.060 0.000 1.062 197 M CA 2.085 57.398 55.300 0.022 0.000 1.105 197 M CB 0.078 32.684 32.600 0.010 0.000 1.385 197 M HN 0.214 nan 8.290 nan 0.000 0.417 198 T N -3.757 110.873 114.554 0.128 0.000 3.054 198 T HA 0.120 4.479 4.350 0.015 0.000 0.255 198 T C 1.113 175.994 174.700 0.303 0.000 1.035 198 T CA 0.183 62.456 62.100 0.287 0.000 0.941 198 T CB 0.141 69.332 68.868 0.538 0.000 1.026 198 T HN 0.278 nan 8.240 nan 0.000 0.533 199 E N 2.854 123.143 120.200 0.149 0.000 2.097 199 E HA -0.087 4.272 4.350 0.015 0.000 0.196 199 E C 2.208 178.896 176.600 0.148 0.000 1.000 199 E CA 1.807 58.282 56.400 0.125 0.000 0.804 199 E CB -0.844 28.886 29.700 0.050 0.000 0.740 199 E HN 0.618 nan 8.360 nan 0.000 0.454 200 A N -0.103 122.779 122.820 0.103 0.000 1.902 200 A HA -0.143 4.186 4.320 0.015 0.000 0.217 200 A C 2.521 180.141 177.584 0.060 0.000 1.181 200 A CA 1.712 53.786 52.037 0.062 0.000 0.623 200 A CB -0.768 18.248 19.000 0.026 0.000 0.818 200 A HN 0.194 nan 8.150 nan 0.000 0.443 201 V N -1.343 118.619 119.914 0.080 0.000 2.261 201 V HA -0.255 3.874 4.120 0.015 0.000 0.246 201 V C 2.284 178.328 176.094 -0.084 0.000 1.047 201 V CA 2.122 64.403 62.300 -0.032 0.000 1.015 201 V CB -1.086 30.675 31.823 -0.103 0.000 0.642 201 V HN 0.542 nan 8.190 nan 0.000 0.446 202 F N 0.748 120.668 119.950 -0.049 0.000 2.269 202 F HA -0.127 4.409 4.527 0.015 0.000 0.301 202 F C 2.508 178.291 175.800 -0.028 0.000 1.082 202 F CA 1.599 59.575 58.000 -0.040 0.000 1.360 202 F CB -0.422 38.580 39.000 0.002 0.000 1.041 202 F HN 0.055 nan 8.300 nan 0.000 0.512 203 S N -1.662 114.118 115.700 0.132 0.000 2.562 203 S HA -0.078 4.401 4.470 0.015 0.000 0.221 203 S C 0.456 175.069 174.600 0.021 0.000 0.975 203 S CA 0.217 58.460 58.200 0.072 0.000 0.918 203 S CB -0.291 62.945 63.200 0.060 0.000 0.772 203 S HN 0.175 nan 8.310 nan 0.000 0.531 204 D N 1.422 121.815 120.400 -0.011 0.000 2.396 204 D HA 0.256 4.905 4.640 0.015 0.000 0.225 204 D C -2.007 174.261 176.300 -0.052 0.000 1.121 204 D CA -2.441 51.538 54.000 -0.035 0.000 0.853 204 D CB 1.476 42.244 40.800 -0.052 0.000 1.043 204 D HN -0.056 nan 8.370 nan 0.000 0.500 205 P HA -0.178 nan 4.420 nan 0.000 0.216 205 P C 1.179 178.452 177.300 -0.044 0.000 1.150 205 P CA 0.886 63.966 63.100 -0.033 0.000 0.843 205 P CB 0.303 31.992 31.700 -0.017 0.000 0.787 206 E N 0.497 120.671 120.200 -0.044 0.000 2.051 206 E HA -0.223 4.136 4.350 0.015 0.000 0.192 206 E C 1.859 178.434 176.600 -0.041 0.000 0.991 206 E CA 1.500 57.874 56.400 -0.042 0.000 0.799 206 E CB -0.986 28.683 29.700 -0.052 0.000 0.748 206 E HN 0.317 nan 8.360 nan 0.000 0.449 207 K N -0.407 119.949 120.400 -0.073 0.000 2.057 207 K HA -0.035 4.294 4.320 0.015 0.000 0.206 207 K C 2.357 178.869 176.600 -0.147 0.000 1.050 207 K CA 1.339 57.573 56.287 -0.089 0.000 0.935 207 K CB -0.413 31.996 32.500 -0.152 0.000 0.715 207 K HN 0.237 nan 8.250 nan 0.000 0.439 208 L N 2.086 123.186 121.223 -0.205 0.000 2.046 208 L HA -0.184 4.165 4.340 0.015 0.000 0.208 208 L C 1.997 178.779 176.870 -0.147 0.000 1.077 208 L CA 1.854 56.531 54.840 -0.272 0.000 0.747 208 L CB -0.544 41.390 42.059 -0.208 0.000 0.896 208 L HN 0.211 nan 8.230 nan 0.000 0.432 209 D N -1.697 118.663 120.400 -0.067 0.000 2.117 209 D HA -0.302 4.347 4.640 0.015 0.000 0.197 209 D C 2.096 178.400 176.300 0.007 0.000 0.987 209 D CA 1.409 55.394 54.000 -0.025 0.000 0.829 209 D CB -0.105 40.691 40.800 -0.008 0.000 0.961 209 D HN 0.496 nan 8.370 nan 0.000 0.460 210 Y N 1.126 121.361 120.300 -0.109 0.000 2.145 210 Y HA -0.156 4.403 4.550 0.016 0.000 0.286 210 Y C 2.506 178.355 175.900 -0.085 0.000 1.145 210 Y CA 1.594 59.637 58.100 -0.095 0.000 1.148 210 Y CB -0.516 37.891 38.460 -0.087 0.000 0.981 210 Y HN -0.079 nan 8.280 nan 0.000 0.507 211 M N -0.467 119.021 119.600 -0.186 0.000 2.080 211 M HA -0.262 4.227 4.480 0.015 0.000 0.260 211 M C 2.216 178.476 176.300 -0.067 0.000 1.068 211 M CA 1.986 57.193 55.300 -0.156 0.000 1.109 211 M CB -0.616 31.744 32.600 -0.400 0.000 1.342 211 M HN 0.275 nan 8.290 nan 0.000 0.405 212 L N -0.639 120.530 121.223 -0.090 0.000 2.083 212 L HA -0.231 4.118 4.340 0.015 0.000 0.209 212 L C 2.739 179.558 176.870 -0.086 0.000 1.083 212 L CA 1.085 55.897 54.840 -0.047 0.000 0.752 212 L CB -0.686 41.352 42.059 -0.035 0.000 0.899 212 L HN 0.150 nan 8.230 nan 0.000 0.433 213 K N 0.016 120.335 120.400 -0.134 0.000 2.113 213 K HA -0.138 4.191 4.320 0.015 0.000 0.208 213 K C 1.911 178.356 176.600 -0.258 0.000 1.047 213 K CA 1.384 57.574 56.287 -0.162 0.000 0.928 213 K CB -0.421 31.995 32.500 -0.141 0.000 0.716 213 K HN 0.443 nan 8.250 nan 0.000 0.446 214 R N -0.491 119.755 120.500 -0.422 0.000 2.334 214 R HA 0.296 4.645 4.340 0.015 0.000 0.220 214 R C 0.059 176.096 176.300 -0.438 0.000 0.917 214 R CA 0.145 55.842 56.100 -0.673 0.000 1.073 214 R CB 0.150 29.584 30.300 -1.444 0.000 1.056 214 R HN 0.290 nan 8.270 nan 0.000 0.506 215 I N 1.447 121.937 120.570 -0.132 0.000 2.405 215 I HA 0.210 4.389 4.170 0.015 0.000 0.280 215 I C -1.822 174.291 176.117 -0.006 0.000 1.027 215 I CA -2.417 58.908 61.300 0.040 0.000 1.161 215 I CB 1.879 39.977 38.000 0.163 0.000 1.300 215 I HN -0.263 nan 8.210 nan 0.000 0.463 216 P HA -0.177 nan 4.420 nan 0.000 0.217 216 P C 1.577 178.878 177.300 0.000 0.000 1.151 216 P CA 1.425 64.514 63.100 -0.019 0.000 0.849 216 P CB 0.254 31.945 31.700 -0.014 0.000 0.787 217 L N -2.669 118.567 121.223 0.021 0.000 2.551 217 L HA 0.093 4.442 4.340 0.015 0.000 0.228 217 L C 1.538 178.419 176.870 0.018 0.000 1.153 217 L CA 0.844 55.696 54.840 0.021 0.000 0.851 217 L CB -1.086 40.991 42.059 0.030 0.000 0.959 217 L HN 0.173 nan 8.230 nan 0.000 0.451 218 G N 1.422 110.233 108.800 0.017 0.000 2.143 218 G HA2 -0.297 3.672 3.960 0.015 0.000 0.248 218 G HA3 -0.297 3.672 3.960 0.015 0.000 0.248 218 G C 0.267 175.180 174.900 0.022 0.000 0.991 218 G CA 0.554 45.660 45.100 0.011 0.000 0.689 218 G HN 0.570 nan 8.290 nan 0.000 0.522 219 R N -1.437 119.084 120.500 0.034 0.000 2.710 219 R HA 0.719 5.068 4.340 0.015 0.000 0.270 219 R C 0.106 176.438 176.300 0.052 0.000 1.021 219 R CA -0.259 55.865 56.100 0.040 0.000 0.889 219 R CB 0.381 30.696 30.300 0.025 0.000 1.243 219 R HN 0.435 nan 8.270 nan 0.000 0.464 220 T N -0.971 113.631 114.554 0.079 0.000 2.816 220 T HA 0.512 4.871 4.350 0.015 0.000 0.282 220 T C 0.739 175.375 174.700 -0.107 0.000 0.993 220 T CA -0.234 61.919 62.100 0.089 0.000 0.994 220 T CB 1.081 70.156 68.868 0.345 0.000 1.025 220 T HN 0.730 nan 8.240 nan 0.000 0.529 221 G N -0.414 108.134 108.800 -0.420 0.000 2.448 221 G HA2 0.542 4.511 3.960 0.015 0.000 0.285 221 G HA3 0.542 4.511 3.960 0.015 0.000 0.285 221 G C -0.232 174.388 174.900 -0.467 0.000 1.176 221 G CA -0.466 44.061 45.100 -0.955 0.000 0.852 221 G HN 1.265 nan 8.290 nan 0.000 0.530 222 V N -0.351 119.500 119.914 -0.105 0.000 2.960 222 V HA 0.621 4.750 4.120 0.015 0.000 0.315 222 V C -2.034 174.263 176.094 0.338 0.000 1.087 222 V CA -2.196 60.198 62.300 0.156 0.000 0.982 222 V CB 2.146 34.012 31.823 0.072 0.000 1.039 222 V HN 0.442 nan 8.190 nan 0.000 0.437 223 P HA -0.148 nan 4.420 nan 0.000 0.218 223 P C 1.481 178.850 177.300 0.114 0.000 1.148 223 P CA 1.752 64.951 63.100 0.164 0.000 0.822 223 P CB 0.250 32.023 31.700 0.122 0.000 0.784 224 E N 0.239 120.501 120.200 0.103 0.000 2.219 224 E HA -0.226 4.133 4.350 0.015 0.000 0.198 224 E C 1.378 178.023 176.600 0.075 0.000 0.998 224 E CA 1.451 57.891 56.400 0.067 0.000 0.818 224 E CB -0.941 28.795 29.700 0.060 0.000 0.741 224 E HN 0.178 nan 8.360 nan 0.000 0.477 225 D N -0.252 120.231 120.400 0.139 0.000 2.309 225 D HA -0.113 4.536 4.640 0.015 0.000 0.212 225 D C 1.427 177.807 176.300 0.132 0.000 0.968 225 D CA 0.792 54.883 54.000 0.151 0.000 0.882 225 D CB 0.098 41.030 40.800 0.220 0.000 0.918 225 D HN 0.361 nan 8.370 nan 0.000 0.503 226 L N -0.079 121.203 121.223 0.099 0.000 2.585 226 L HA 0.106 4.455 4.340 0.015 0.000 0.226 226 L C 2.073 178.933 176.870 -0.015 0.000 1.113 226 L CA 0.049 54.901 54.840 0.021 0.000 0.876 226 L CB 0.228 42.252 42.059 -0.058 0.000 1.072 226 L HN -0.178 nan 8.230 nan 0.000 0.468 227 K N 0.787 121.176 120.400 -0.019 0.000 2.026 227 K HA -0.081 4.248 4.320 0.015 0.000 0.208 227 K C 2.189 178.757 176.600 -0.053 0.000 1.048 227 K CA 1.489 57.743 56.287 -0.054 0.000 0.929 227 K CB -0.417 32.046 32.500 -0.062 0.000 0.713 227 K HN 0.336 nan 8.250 nan 0.000 0.439 228 G N 0.777 109.550 108.800 -0.046 0.000 2.421 228 G HA2 -0.253 3.716 3.960 0.015 0.000 0.216 228 G HA3 -0.253 3.716 3.960 0.015 0.000 0.216 228 G C 1.551 176.438 174.900 -0.022 0.000 1.171 228 G CA 0.785 45.844 45.100 -0.069 0.000 0.775 228 G HN 0.209 nan 8.290 nan 0.000 0.543 229 V N 1.234 121.157 119.914 0.015 0.000 2.407 229 V HA 0.004 4.133 4.120 0.015 0.000 0.248 229 V C 3.173 179.322 176.094 0.091 0.000 1.055 229 V CA 2.355 64.712 62.300 0.094 0.000 1.049 229 V CB -0.552 31.314 31.823 0.071 0.000 0.662 229 V HN 0.449 nan 8.190 nan 0.000 0.455 230 A N -0.594 122.233 122.820 0.013 0.000 1.877 230 A HA -0.151 4.178 4.320 0.015 0.000 0.216 230 A C 2.342 179.910 177.584 -0.027 0.000 1.186 230 A CA 2.216 54.239 52.037 -0.023 0.000 0.620 230 A CB -0.820 18.148 19.000 -0.053 0.000 0.822 230 A HN 0.411 nan 8.150 nan 0.000 0.443 231 V N -0.821 119.079 119.914 -0.024 0.000 2.295 231 V HA -0.250 3.879 4.120 0.015 0.000 0.246 231 V C 2.282 178.405 176.094 0.048 0.000 1.049 231 V CA 2.193 64.486 62.300 -0.012 0.000 1.024 231 V CB -1.063 30.736 31.823 -0.040 0.000 0.648 231 V HN 0.637 nan 8.190 nan 0.000 0.447 232 F N 0.909 120.802 119.950 -0.094 0.000 2.043 232 F HA -0.256 4.278 4.527 0.012 0.000 0.297 232 F C 2.066 177.908 175.800 0.070 0.000 1.118 232 F CA 1.951 59.932 58.000 -0.031 0.000 1.202 232 F CB -0.688 38.246 39.000 -0.110 0.000 0.965 232 F HN 0.046 nan 8.300 nan 0.000 0.482 233 L N -0.073 120.924 121.223 -0.377 0.000 2.131 233 L HA -0.171 4.178 4.340 0.015 0.000 0.210 233 L C 2.703 179.419 176.870 -0.257 0.000 1.092 233 L CA 1.101 55.683 54.840 -0.430 0.000 0.759 233 L CB -1.164 40.787 42.059 -0.181 0.000 0.903 233 L HN 0.325 nan 8.230 nan 0.000 0.435 234 A N -0.322 122.411 122.820 -0.144 0.000 2.014 234 A HA -0.044 4.285 4.320 0.015 0.000 0.218 234 A C 1.571 179.111 177.584 -0.075 0.000 1.163 234 A CA 0.815 52.797 52.037 -0.092 0.000 0.652 234 A CB -0.393 18.569 19.000 -0.064 0.000 0.808 234 A HN 0.466 nan 8.150 nan 0.000 0.449 235 S N -0.326 115.344 115.700 -0.050 0.000 2.600 235 S HA 0.176 4.655 4.470 0.015 0.000 0.265 235 S C 0.488 175.061 174.600 -0.046 0.000 1.325 235 S CA 0.131 58.341 58.200 0.017 0.000 1.002 235 S CB 0.662 64.004 63.200 0.236 0.000 0.921 235 S HN 0.446 nan 8.310 nan 0.000 0.554 236 E N 0.362 120.537 120.200 -0.043 0.000 2.338 236 E HA -0.113 4.246 4.350 0.015 0.000 0.197 236 E C 1.159 177.728 176.600 -0.051 0.000 1.007 236 E CA 0.923 57.291 56.400 -0.054 0.000 0.849 236 E CB -0.107 29.556 29.700 -0.061 0.000 0.774 236 E HN 0.704 nan 8.360 nan 0.000 0.506 237 E N 0.000 120.173 120.200 -0.046 0.000 2.481 237 E HA 0.017 4.376 4.350 0.015 0.000 0.195 237 E C 0.817 177.493 176.600 0.127 0.000 1.047 237 E CA 0.388 56.804 56.400 0.026 0.000 0.867 237 E CB 0.473 30.128 29.700 -0.075 0.000 0.858 237 E HN 0.190 nan 8.360 nan 0.000 0.513 238 A N 0.112 122.868 122.820 -0.106 0.000 2.630 238 A HA 0.170 4.499 4.320 0.015 0.000 0.290 238 A C 1.166 178.695 177.584 -0.093 0.000 1.267 238 A CA -0.312 51.558 52.037 -0.278 0.000 0.950 238 A CB 0.048 18.491 19.000 -0.927 0.000 1.144 238 A HN -0.020 nan 8.150 nan 0.000 0.527 239 K N -1.325 119.077 120.400 0.002 0.000 2.280 239 K HA -0.113 4.216 4.320 0.015 0.000 0.202 239 K C 0.784 177.468 176.600 0.141 0.000 1.047 239 K CA 1.233 57.547 56.287 0.046 0.000 0.942 239 K CB -0.120 32.409 32.500 0.048 0.000 0.739 239 K HN 0.593 nan 8.250 nan 0.000 0.457 240 Y N 0.288 120.591 120.300 0.006 0.000 2.485 240 Y HA 0.124 4.683 4.550 0.014 0.000 0.260 240 Y C -0.480 175.438 175.900 0.030 0.000 1.173 240 Y CA -0.527 57.586 58.100 0.022 0.000 1.252 240 Y CB 0.704 39.184 38.460 0.034 0.000 1.123 240 Y HN -0.349 nan 8.280 nan 0.000 0.524 241 V N 1.088 121.020 119.914 0.029 0.000 2.348 241 V HA 0.437 4.566 4.120 0.015 0.000 0.270 241 V C 0.115 176.174 176.094 -0.059 0.000 1.037 241 V CA -0.154 62.138 62.300 -0.015 0.000 0.872 241 V CB 0.958 32.800 31.823 0.032 0.000 1.002 241 V HN 0.198 nan 8.190 nan 0.000 0.464 242 T N 2.859 117.362 114.554 -0.084 0.000 2.889 242 T HA 0.594 4.953 4.350 0.015 0.000 0.315 242 T C 0.565 175.227 174.700 -0.065 0.000 1.291 242 T CA 0.625 62.687 62.100 -0.064 0.000 1.028 242 T CB 1.519 70.355 68.868 -0.053 0.000 1.235 242 T HN 1.493 nan 8.240 nan 0.000 0.491 243 G N 2.503 111.273 108.800 -0.050 0.000 2.153 243 G HA2 -0.172 3.797 3.960 0.015 0.000 0.252 243 G HA3 -0.172 3.797 3.960 0.015 0.000 0.252 243 G C -0.117 174.753 174.900 -0.049 0.000 0.994 243 G CA 0.216 45.284 45.100 -0.053 0.000 0.698 243 G HN 0.707 nan 8.290 nan 0.000 0.521 244 Q N -0.205 119.568 119.800 -0.044 0.000 2.222 244 Q HA 0.593 4.942 4.340 0.015 0.000 0.252 244 Q C 0.404 176.362 176.000 -0.070 0.000 0.926 244 Q CA -0.695 55.087 55.803 -0.035 0.000 0.899 244 Q CB 1.484 30.218 28.738 -0.006 0.000 1.250 244 Q HN 0.300 nan 8.270 nan 0.000 0.441 245 I N 3.574 124.092 120.570 -0.087 0.000 2.306 245 I HA 0.358 4.537 4.170 0.015 0.000 0.288 245 I C 0.101 176.078 176.117 -0.234 0.000 1.036 245 I CA -0.421 60.754 61.300 -0.208 0.000 1.221 245 I CB -0.068 37.792 38.000 -0.233 0.000 1.385 245 I HN 0.455 nan 8.210 nan 0.000 0.472 246 I N 6.300 126.730 120.570 -0.234 0.000 2.330 246 I HA 0.308 4.487 4.170 0.015 0.000 0.289 246 I C -0.392 175.599 176.117 -0.211 0.000 1.001 246 I CA -0.519 60.713 61.300 -0.113 0.000 1.193 246 I CB 0.832 38.829 38.000 -0.005 0.000 1.345 246 I HN 0.212 nan 8.210 nan 0.000 0.461 247 F N 5.756 125.724 119.950 0.029 0.000 2.410 247 F HA 0.319 4.855 4.527 0.015 0.000 0.348 247 F C 0.361 176.196 175.800 0.059 0.000 1.106 247 F CA -0.552 57.469 58.000 0.035 0.000 1.163 247 F CB 1.106 40.135 39.000 0.048 0.000 1.129 247 F HN 0.060 nan 8.300 nan 0.000 0.516 248 V N 3.369 123.413 119.914 0.216 0.000 2.276 248 V HA 0.235 4.364 4.120 0.015 0.000 0.268 248 V C -0.525 175.738 176.094 0.283 0.000 1.032 248 V CA -0.516 61.910 62.300 0.211 0.000 0.810 248 V CB 0.658 32.583 31.823 0.170 0.000 1.060 248 V HN 0.836 nan 8.190 nan 0.000 0.446 249 D N 1.948 122.493 120.400 0.242 0.000 2.563 249 D HA 0.153 4.802 4.640 0.015 0.000 0.256 249 D C 1.292 177.723 176.300 0.219 0.000 1.400 249 D CA 0.359 54.504 54.000 0.242 0.000 0.800 249 D CB 0.369 41.329 40.800 0.266 0.000 1.145 249 D HN 0.654 nan 8.370 nan 0.000 0.501 250 G N 0.405 109.297 108.800 0.154 0.000 2.212 250 G HA2 -0.069 3.900 3.960 0.015 0.000 0.267 250 G HA3 -0.069 3.900 3.960 0.015 0.000 0.267 250 G C 1.270 176.242 174.900 0.120 0.000 1.002 250 G CA 0.916 46.086 45.100 0.117 0.000 0.729 250 G HN 1.521 nan 8.290 nan 0.000 0.517 251 G N -2.081 106.803 108.800 0.140 0.000 2.176 251 G HA2 -0.314 3.655 3.960 0.015 0.000 0.232 251 G HA3 -0.314 3.655 3.960 0.015 0.000 0.232 251 G C 1.282 176.250 174.900 0.114 0.000 0.986 251 G CA 0.972 46.131 45.100 0.099 0.000 0.643 251 G HN 1.166 nan 8.290 nan 0.000 0.522 252 W N 2.270 123.568 121.300 -0.002 0.000 2.280 252 W HA -0.303 4.366 4.660 0.015 0.000 0.332 252 W C 2.294 178.768 176.519 -0.075 0.000 1.300 252 W CA 3.812 61.147 57.345 -0.017 0.000 1.274 252 W CB -1.139 28.342 29.460 0.036 0.000 1.141 252 W HN 0.644 nan 8.180 nan 0.000 0.474 253 T N -1.031 113.643 114.554 0.199 0.000 3.051 253 T HA 0.106 4.465 4.350 0.015 0.000 0.269 253 T C 1.698 176.354 174.700 -0.074 0.000 1.127 253 T CA 1.209 63.294 62.100 -0.026 0.000 1.107 253 T CB -0.572 68.054 68.868 -0.403 0.000 0.898 253 T HN 0.175 nan 8.240 nan 0.000 0.517 254 A N 1.612 124.405 122.820 -0.046 0.000 2.275 254 A HA 0.401 4.730 4.320 0.015 0.000 0.212 254 A C 0.797 178.337 177.584 -0.074 0.000 1.201 254 A CA 0.049 52.058 52.037 -0.047 0.000 0.843 254 A CB -0.589 18.400 19.000 -0.018 0.000 0.873 254 A HN 0.874 nan 8.150 nan 0.000 0.492 255 N N 0.000 118.625 118.700 -0.125 0.000 1.763 255 N HA 0.000 4.749 4.740 0.015 0.000 0.220 255 N CA 0.000 52.955 53.050 -0.158 0.000 0.885 255 N CB 0.000 38.393 38.487 -0.156 0.000 1.341 255 N HN 0.000 nan 8.380 nan 0.000 0.667