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 2jam_1_A DATA FIRST_RESID 18 DATA SEQUENCE NIRKTFIFME VLGSGAFSEV FLVKQRLTGK LFALKCIKKX XXXXXXSSLE DATA SEQUENCE NEIAVLKKIK HENIVTLEDI YESTTHYYLV MQLVSGGELF DRILERGVYT DATA SEQUENCE EKDASLVIQQ VLSAVKYLHE NGIVHRDLKP ENLLYLTPEE NSKIMITDFG DATA SEQUENCE LSKMEQNGIM STACGTPGYV APEVLAQKPY SKAVDCWSIG VITYILLCGY DATA SEQUENCE PPFYEETESK LFEKIKEGYY EFESPFWDDI SESAKDFICH LLEKDPNERY DATA SEQUENCE TCEKALSHPW IDGNTALHRD IYPSVSLQIQ KNFAKS 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 18 N HA 0.000 nan 4.740 nan 0.000 0.220 18 N C 0.000 175.414 175.510 -0.160 0.000 1.280 18 N CA 0.000 53.001 53.050 -0.082 0.000 0.885 18 N CB 0.000 38.459 38.487 -0.047 0.000 1.341 19 I N 1.892 122.339 120.570 -0.205 0.000 2.315 19 I HA -0.067 4.210 4.170 0.178 0.000 0.248 19 I C 2.592 178.689 176.117 -0.034 0.000 1.117 19 I CA 1.789 62.932 61.300 -0.262 0.000 1.404 19 I CB -0.144 37.507 38.000 -0.582 0.000 1.071 19 I HN 0.349 nan 8.210 nan 0.000 0.419 20 R N 0.798 121.283 120.500 -0.024 0.000 2.189 20 R HA 0.017 4.464 4.340 0.178 0.000 0.218 20 R C 2.256 178.550 176.300 -0.011 0.000 1.074 20 R CA 1.528 57.659 56.100 0.051 0.000 0.991 20 R CB -1.860 28.422 30.300 -0.029 0.000 0.883 20 R HN 0.507 nan 8.270 nan 0.000 0.457 21 K N -0.102 120.253 120.400 -0.075 0.000 2.288 21 K HA -0.008 4.419 4.320 0.178 0.000 0.201 21 K C 2.209 178.706 176.600 -0.172 0.000 1.048 21 K CA 1.758 57.986 56.287 -0.098 0.000 0.956 21 K CB -0.726 31.721 32.500 -0.089 0.000 0.746 21 K HN 0.529 nan 8.250 nan 0.000 0.461 22 T N -0.581 113.805 114.554 -0.280 0.000 3.033 22 T HA 0.344 4.801 4.350 0.178 0.000 0.248 22 T C -0.295 173.952 174.700 -0.755 0.000 1.040 22 T CA 0.229 61.983 62.100 -0.577 0.000 1.133 22 T CB -0.019 68.321 68.868 -0.881 0.000 0.895 22 T HN 0.315 nan 8.240 nan 0.000 0.465 23 F N 0.288 120.135 119.950 -0.172 0.000 2.565 23 F HA 0.566 5.202 4.527 0.181 0.000 0.313 23 F C -0.451 175.269 175.800 -0.134 0.000 1.091 23 F CA -1.666 56.205 58.000 -0.215 0.000 0.915 23 F CB 1.260 39.993 39.000 -0.445 0.000 1.208 23 F HN -0.137 nan 8.300 nan 0.000 0.453 24 I N 3.315 123.931 120.570 0.076 0.000 2.325 24 I HA 0.213 4.491 4.170 0.178 0.000 0.291 24 I C -0.822 175.288 176.117 -0.010 0.000 1.019 24 I CA -0.399 60.950 61.300 0.082 0.000 1.302 24 I CB 0.584 38.620 38.000 0.059 0.000 1.401 24 I HN 0.339 nan 8.210 nan 0.000 0.485 25 F N 6.516 126.451 119.950 -0.025 0.000 2.424 25 F HA 0.309 4.942 4.527 0.177 0.000 0.356 25 F C 1.061 176.855 175.800 -0.011 0.000 1.110 25 F CA -0.141 57.816 58.000 -0.070 0.000 1.161 25 F CB 0.998 39.852 39.000 -0.244 0.000 1.115 25 F HN 0.493 nan 8.300 nan 0.000 0.507 26 M N 1.339 121.020 119.600 0.134 0.000 2.800 26 M HA 0.159 4.746 4.480 0.178 0.000 0.257 26 M C -0.120 176.264 176.300 0.139 0.000 1.309 26 M CA 0.628 55.995 55.300 0.112 0.000 1.202 26 M CB 0.515 33.157 32.600 0.070 0.000 1.273 26 M HN 0.623 nan 8.290 nan 0.000 0.528 27 E N -0.569 119.746 120.200 0.192 0.000 2.416 27 E HA 0.398 4.855 4.350 0.178 0.000 0.280 27 E C -1.357 175.426 176.600 0.305 0.000 1.055 27 E CA -0.973 55.552 56.400 0.209 0.000 0.825 27 E CB 1.871 31.646 29.700 0.126 0.000 1.312 27 E HN -0.141 nan 8.360 nan 0.000 0.452 28 V N 2.772 122.835 119.914 0.248 0.000 2.432 28 V HA 0.104 4.332 4.120 0.178 0.000 0.271 28 V C 1.036 177.142 176.094 0.019 0.000 1.046 28 V CA -0.177 62.190 62.300 0.112 0.000 0.945 28 V CB 0.584 32.441 31.823 0.057 0.000 0.992 28 V HN 0.665 nan 8.190 nan 0.000 0.471 29 L N 3.895 125.095 121.223 -0.038 0.000 2.354 29 L HA 0.445 4.892 4.340 0.178 0.000 0.212 29 L C 1.087 177.924 176.870 -0.054 0.000 1.091 29 L CA 0.847 55.673 54.840 -0.025 0.000 0.828 29 L CB 0.096 42.149 42.059 -0.010 0.000 0.973 29 L HN 0.805 nan 8.230 nan 0.000 0.461 30 G N -1.327 107.401 108.800 -0.120 0.000 2.632 30 G HA2 0.446 4.513 3.960 0.178 0.000 0.292 30 G HA3 0.446 4.513 3.960 0.178 0.000 0.292 30 G C -1.835 172.964 174.900 -0.168 0.000 1.465 30 G CA -0.218 44.816 45.100 -0.109 0.000 0.824 30 G HN -0.198 nan 8.290 nan 0.000 0.509 31 S N -1.060 114.566 115.700 -0.122 0.000 2.540 31 S HA 0.880 5.457 4.470 0.178 0.000 0.275 31 S C 0.161 174.703 174.600 -0.097 0.000 1.123 31 S CA 0.381 58.504 58.200 -0.128 0.000 0.907 31 S CB 1.513 64.655 63.200 -0.097 0.000 1.081 31 S HN 1.780 nan 8.310 nan 0.000 0.476 32 G N 1.260 109.989 108.800 -0.118 0.000 3.176 32 G HA2 0.680 4.747 3.960 0.178 0.000 0.272 32 G HA3 0.680 4.747 3.960 0.178 0.000 0.272 32 G C 0.853 175.706 174.900 -0.078 0.000 1.349 32 G CA -0.029 45.002 45.100 -0.116 0.000 0.953 32 G HN 1.047 nan 8.290 nan 0.000 0.559 33 A N -0.756 122.029 122.820 -0.057 0.000 1.877 33 A HA 0.168 4.595 4.320 0.178 0.000 0.216 33 A C 1.618 179.297 177.584 0.160 0.000 1.186 33 A CA 2.369 54.455 52.037 0.082 0.000 0.620 33 A CB -0.629 18.495 19.000 0.206 0.000 0.822 33 A HN 1.249 nan 8.150 nan 0.000 0.443 34 F N -1.629 118.329 119.950 0.014 0.000 2.825 34 F HA 0.473 5.100 4.527 0.167 0.000 0.322 34 F C 0.066 175.875 175.800 0.015 0.000 1.127 34 F CA -0.170 57.838 58.000 0.013 0.000 1.164 34 F CB -0.065 38.938 39.000 0.004 0.000 1.101 34 F HN 0.107 nan 8.300 nan 0.000 0.529 35 S N 0.341 115.848 115.700 -0.322 0.000 2.564 35 S HA 0.763 5.340 4.470 0.178 0.000 0.274 35 S C -1.134 173.355 174.600 -0.185 0.000 1.124 35 S CA -0.535 57.520 58.200 -0.241 0.000 0.869 35 S CB 2.651 65.605 63.200 -0.411 0.000 1.105 35 S HN 0.510 nan 8.310 nan 0.000 0.472 36 E N 0.042 120.153 120.200 -0.149 0.000 2.413 36 E HA 0.692 5.149 4.350 0.178 0.000 0.277 36 E C -1.813 174.604 176.600 -0.305 0.000 0.958 36 E CA -1.212 55.033 56.400 -0.258 0.000 0.779 36 E CB 1.906 31.411 29.700 -0.326 0.000 1.278 36 E HN 0.425 nan 8.360 nan 0.000 0.456 37 V N 1.900 121.570 119.914 -0.405 0.000 2.487 37 V HA 0.487 4.714 4.120 0.178 0.000 0.298 37 V C -1.212 174.650 176.094 -0.386 0.000 1.028 37 V CA -0.640 61.495 62.300 -0.276 0.000 0.860 37 V CB 0.901 32.643 31.823 -0.135 0.000 0.991 37 V HN 0.557 nan 8.190 nan 0.000 0.427 38 F N 3.821 123.805 119.950 0.057 0.000 2.508 38 F HA 0.611 5.246 4.527 0.180 0.000 0.325 38 F C -0.106 175.684 175.800 -0.016 0.000 1.090 38 F CA -0.952 57.089 58.000 0.068 0.000 0.945 38 F CB 1.791 40.907 39.000 0.193 0.000 1.156 38 F HN 0.324 nan 8.300 nan 0.000 0.463 39 L N 5.137 126.476 121.223 0.193 0.000 2.360 39 L HA 0.608 5.055 4.340 0.178 0.000 0.276 39 L C -0.478 176.404 176.870 0.020 0.000 1.121 39 L CA -0.181 54.711 54.840 0.085 0.000 0.845 39 L CB 0.229 42.335 42.059 0.078 0.000 1.143 39 L HN 0.439 nan 8.230 nan 0.000 0.452 40 V N 2.300 122.178 119.914 -0.061 0.000 3.040 40 V HA 0.643 4.870 4.120 0.178 0.000 0.312 40 V C -0.775 175.346 176.094 0.045 0.000 1.115 40 V CA -1.080 61.125 62.300 -0.159 0.000 0.998 40 V CB 1.790 33.297 31.823 -0.526 0.000 1.042 40 V HN 0.816 nan 8.190 nan 0.000 0.433 41 K N 2.206 122.664 120.400 0.096 0.000 2.307 41 K HA 0.376 4.803 4.320 0.178 0.000 0.263 41 K C -0.452 176.309 176.600 0.269 0.000 0.973 41 K CA -0.601 55.784 56.287 0.164 0.000 0.846 41 K CB 1.626 34.172 32.500 0.077 0.000 1.100 41 K HN 0.891 nan 8.250 nan 0.000 0.438 42 Q N 4.269 124.285 119.800 0.360 0.000 2.281 42 Q HA 0.018 4.465 4.340 0.178 0.000 0.267 42 Q C 0.496 176.498 176.000 0.003 0.000 1.053 42 Q CA 0.615 56.507 55.803 0.148 0.000 0.905 42 Q CB 0.759 29.663 28.738 0.277 0.000 1.195 42 Q HN 0.685 nan 8.270 nan 0.000 0.398 43 R N 2.504 122.933 120.500 -0.118 0.000 2.091 43 R HA -0.218 4.229 4.340 0.178 0.000 0.238 43 R C 1.956 178.224 176.300 -0.052 0.000 1.136 43 R CA 1.212 57.268 56.100 -0.074 0.000 0.959 43 R CB -0.130 30.107 30.300 -0.105 0.000 0.856 43 R HN 0.463 nan 8.270 nan 0.000 0.437 44 L N 0.548 121.728 121.223 -0.072 0.000 2.027 44 L HA -0.124 4.324 4.340 0.178 0.000 0.206 44 L C 2.250 179.118 176.870 -0.003 0.000 1.074 44 L CA 2.335 57.151 54.840 -0.039 0.000 0.745 44 L CB -0.548 41.482 42.059 -0.049 0.000 0.898 44 L HN 0.261 nan 8.230 nan 0.000 0.433 45 T N -4.971 109.597 114.554 0.023 0.000 3.015 45 T HA 0.325 4.782 4.350 0.178 0.000 0.250 45 T C 1.554 176.282 174.700 0.046 0.000 1.057 45 T CA 0.462 62.592 62.100 0.049 0.000 1.066 45 T CB 0.083 69.008 68.868 0.095 0.000 0.959 45 T HN 0.596 nan 8.240 nan 0.000 0.488 46 G N 1.789 110.620 108.800 0.051 0.000 2.179 46 G HA2 -0.259 3.809 3.960 0.178 0.000 0.260 46 G HA3 -0.259 3.809 3.960 0.178 0.000 0.260 46 G C 0.008 174.931 174.900 0.039 0.000 0.977 46 G CA 0.253 45.377 45.100 0.040 0.000 0.641 46 G HN 0.697 nan 8.290 nan 0.000 0.533 47 K N 0.216 120.655 120.400 0.065 0.000 2.295 47 K HA 0.573 5.000 4.320 0.178 0.000 0.270 47 K C 0.705 177.242 176.600 -0.105 0.000 1.011 47 K CA -0.271 55.986 56.287 -0.051 0.000 0.953 47 K CB 0.874 33.339 32.500 -0.058 0.000 0.956 47 K HN 0.243 nan 8.250 nan 0.000 0.477 48 L N 3.152 124.188 121.223 -0.312 0.000 2.325 48 L HA 0.507 4.954 4.340 0.178 0.000 0.279 48 L C -0.498 176.005 176.870 -0.613 0.000 1.054 48 L CA -0.560 54.129 54.840 -0.253 0.000 0.804 48 L CB 0.300 42.276 42.059 -0.139 0.000 1.200 48 L HN 0.487 nan 8.230 nan 0.000 0.436 49 F N 0.025 119.978 119.950 0.006 0.000 2.662 49 F HA 0.610 5.243 4.527 0.176 0.000 0.312 49 F C -0.060 175.703 175.800 -0.062 0.000 1.113 49 F CA -0.863 57.126 58.000 -0.019 0.000 0.951 49 F CB 1.731 40.714 39.000 -0.028 0.000 1.344 49 F HN 0.362 nan 8.300 nan 0.000 0.462 50 A N 2.007 124.926 122.820 0.164 0.000 2.260 50 A HA 0.645 5.073 4.320 0.178 0.000 0.312 50 A C -1.351 176.253 177.584 0.034 0.000 1.321 50 A CA -0.392 51.689 52.037 0.073 0.000 0.928 50 A CB 0.302 19.338 19.000 0.061 0.000 1.158 50 A HN 0.645 nan 8.150 nan 0.000 0.542 51 L N 2.924 124.140 121.223 -0.011 0.000 2.255 51 L HA 0.379 4.826 4.340 0.178 0.000 0.289 51 L C 0.265 177.197 176.870 0.104 0.000 1.046 51 L CA -0.004 54.819 54.840 -0.029 0.000 0.816 51 L CB 0.765 42.709 42.059 -0.192 0.000 1.197 51 L HN 0.635 nan 8.230 nan 0.000 0.427 52 K N 5.054 125.496 120.400 0.071 0.000 2.262 52 K HA 0.392 4.819 4.320 0.178 0.000 0.282 52 K C -1.355 175.307 176.600 0.104 0.000 1.066 52 K CA -0.498 55.813 56.287 0.040 0.000 0.901 52 K CB 0.382 32.858 32.500 -0.041 0.000 1.089 52 K HN 0.683 nan 8.250 nan 0.000 0.476 53 C N 6.392 125.771 119.300 0.131 0.000 2.273 53 C HA 0.516 5.083 4.460 0.178 0.000 0.328 53 C C -0.043 175.007 174.990 0.099 0.000 1.275 53 C CA -0.984 58.106 59.018 0.120 0.000 1.704 53 C CB -0.855 27.058 27.740 0.289 0.000 2.326 53 C HN 0.708 nan 8.230 nan 0.000 0.517 54 I N 2.574 123.209 120.570 0.108 0.000 2.418 54 I HA 0.255 4.532 4.170 0.178 0.000 0.287 54 I C 0.133 176.346 176.117 0.160 0.000 1.008 54 I CA -0.353 61.047 61.300 0.168 0.000 1.104 54 I CB 1.307 39.415 38.000 0.180 0.000 1.264 54 I HN 0.420 nan 8.210 nan 0.000 0.438 55 K N 6.721 127.196 120.400 0.125 0.000 2.339 55 K HA 0.267 4.695 4.320 0.178 0.000 0.286 55 K C 0.156 176.705 176.600 -0.085 0.000 1.050 55 K CA -0.323 55.832 56.287 -0.220 0.000 0.956 55 K CB 0.466 32.902 32.500 -0.107 0.000 0.990 55 K HN 0.555 nan 8.250 nan 0.000 0.475 65 S N 2.732 118.428 115.700 -0.007 0.000 2.368 65 S HA 0.057 4.634 4.470 0.178 0.000 0.224 65 S C 1.754 176.339 174.600 -0.025 0.000 1.029 65 S CA 1.098 59.291 58.200 -0.012 0.000 0.988 65 S CB -0.689 62.507 63.200 -0.007 0.000 0.838 65 S HN 0.452 nan 8.310 nan 0.000 0.462 66 L N 2.087 123.290 121.223 -0.033 0.000 2.056 66 L HA 0.080 4.527 4.340 0.178 0.000 0.207 66 L C 2.569 179.354 176.870 -0.141 0.000 1.078 66 L CA 2.180 56.975 54.840 -0.076 0.000 0.749 66 L CB -0.976 41.046 42.059 -0.062 0.000 0.901 66 L HN 0.487 nan 8.230 nan 0.000 0.433 67 E N -0.773 119.368 120.200 -0.098 0.000 2.106 67 E HA -0.248 4.209 4.350 0.178 0.000 0.192 67 E C 1.913 178.473 176.600 -0.066 0.000 0.984 67 E CA 1.385 57.726 56.400 -0.099 0.000 0.806 67 E CB -0.069 29.637 29.700 0.011 0.000 0.750 67 E HN 0.649 nan 8.360 nan 0.000 0.458 68 N N 0.175 118.852 118.700 -0.039 0.000 2.166 68 N HA -0.181 4.666 4.740 0.178 0.000 0.186 68 N C 1.738 177.230 175.510 -0.030 0.000 1.019 68 N CA 1.295 54.330 53.050 -0.025 0.000 0.856 68 N CB 0.020 38.499 38.487 -0.013 0.000 0.993 68 N HN 0.203 nan 8.380 nan 0.000 0.426 69 E N 0.590 120.765 120.200 -0.042 0.000 2.072 69 E HA -0.117 4.340 4.350 0.178 0.000 0.191 69 E C 1.785 178.357 176.600 -0.046 0.000 0.985 69 E CA 0.786 57.167 56.400 -0.032 0.000 0.801 69 E CB 0.024 29.705 29.700 -0.032 0.000 0.750 69 E HN 0.330 nan 8.360 nan 0.000 0.452 70 I N 0.992 121.502 120.570 -0.100 0.000 2.163 70 I HA -0.306 3.972 4.170 0.178 0.000 0.243 70 I C 2.553 178.642 176.117 -0.048 0.000 1.085 70 I CA 1.071 62.306 61.300 -0.108 0.000 1.347 70 I CB -0.382 37.492 38.000 -0.211 0.000 1.044 70 I HN 0.212 nan 8.210 nan 0.000 0.408 71 A N 0.376 123.173 122.820 -0.038 0.000 1.917 71 A HA -0.196 4.231 4.320 0.178 0.000 0.219 71 A C 2.418 180.004 177.584 0.003 0.000 1.182 71 A CA 2.186 54.217 52.037 -0.011 0.000 0.633 71 A CB -1.022 17.974 19.000 -0.007 0.000 0.819 71 A HN 0.274 nan 8.150 nan 0.000 0.448 72 V N -0.619 119.296 119.914 0.002 0.000 2.270 72 V HA -0.214 4.013 4.120 0.178 0.000 0.245 72 V C 2.452 178.571 176.094 0.041 0.000 1.043 72 V CA 1.783 64.090 62.300 0.012 0.000 1.014 72 V CB -0.851 30.974 31.823 0.003 0.000 0.645 72 V HN 0.478 nan 8.190 nan 0.000 0.447 73 L N 0.055 121.308 121.223 0.050 0.000 2.051 73 L HA -0.260 4.187 4.340 0.178 0.000 0.214 73 L C 2.417 179.334 176.870 0.080 0.000 1.076 73 L CA 1.992 56.883 54.840 0.086 0.000 0.758 73 L CB -0.802 41.286 42.059 0.047 0.000 0.890 73 L HN 0.298 nan 8.230 nan 0.000 0.433 74 K N -1.436 118.992 120.400 0.047 0.000 2.147 74 K HA -0.147 4.280 4.320 0.178 0.000 0.205 74 K C 2.179 178.814 176.600 0.059 0.000 1.049 74 K CA 1.237 57.551 56.287 0.045 0.000 0.936 74 K CB -0.042 32.473 32.500 0.025 0.000 0.722 74 K HN 0.104 nan 8.250 nan 0.000 0.446 75 K N 0.415 120.853 120.400 0.063 0.000 2.284 75 K HA 0.141 4.569 4.320 0.178 0.000 0.198 75 K C 1.018 177.686 176.600 0.114 0.000 1.048 75 K CA 0.362 56.691 56.287 0.070 0.000 0.987 75 K CB -0.328 32.202 32.500 0.049 0.000 0.800 75 K HN 0.355 nan 8.250 nan 0.000 0.486 76 I N -0.768 119.891 120.570 0.150 0.000 2.612 76 I HA 0.441 4.718 4.170 0.178 0.000 0.295 76 I C -0.269 176.013 176.117 0.276 0.000 1.011 76 I CA -0.460 61.008 61.300 0.281 0.000 1.326 76 I CB 1.037 39.210 38.000 0.289 0.000 1.427 76 I HN -0.092 nan 8.210 nan 0.000 0.537 77 K N 5.123 125.697 120.400 0.291 0.000 2.615 77 K HA 0.351 4.778 4.320 0.178 0.000 0.249 77 K C -1.841 174.699 176.600 -0.100 0.000 0.977 77 K CA -0.574 55.771 56.287 0.096 0.000 0.833 77 K CB 1.056 33.589 32.500 0.054 0.000 1.208 77 K HN 0.882 nan 8.250 nan 0.000 0.443 78 H N 3.299 122.252 119.070 -0.195 0.000 2.865 78 H HA 0.078 4.750 4.556 0.194 0.000 0.362 78 H C 0.199 175.441 175.328 -0.143 0.000 1.114 78 H CA -0.282 55.577 56.048 -0.314 0.000 1.208 78 H CB 2.075 31.570 29.762 -0.445 0.000 1.727 78 H HN 0.877 nan 8.280 nan 0.000 0.534 79 E N 2.260 122.318 120.200 -0.237 0.000 2.268 79 E HA -0.142 4.315 4.350 0.178 0.000 0.195 79 E C -0.099 176.545 176.600 0.073 0.000 0.995 79 E CA 1.253 57.610 56.400 -0.072 0.000 0.836 79 E CB 0.046 29.662 29.700 -0.140 0.000 0.763 79 E HN 0.477 nan 8.360 nan 0.000 0.491 80 N N 0.290 119.163 118.700 0.288 0.000 2.235 80 N HA 0.259 5.107 4.740 0.178 0.000 0.209 80 N C -0.701 174.852 175.510 0.072 0.000 1.122 80 N CA -0.053 53.099 53.050 0.171 0.000 0.845 80 N CB 0.622 39.204 38.487 0.159 0.000 1.004 80 N HN 0.128 nan 8.380 nan 0.000 0.499 81 I N 1.160 121.787 120.570 0.095 0.000 2.465 81 I HA 0.223 4.500 4.170 0.178 0.000 0.291 81 I C 0.130 176.321 176.117 0.124 0.000 1.014 81 I CA -1.481 59.849 61.300 0.050 0.000 1.093 81 I CB 1.819 39.809 38.000 -0.016 0.000 1.267 81 I HN -0.173 nan 8.210 nan 0.000 0.431 82 V N 2.230 122.241 119.914 0.162 0.000 2.681 82 V HA 0.018 4.245 4.120 0.178 0.000 0.306 82 V C 0.505 176.701 176.094 0.170 0.000 1.077 82 V CA -0.074 62.322 62.300 0.161 0.000 1.224 82 V CB -0.281 31.641 31.823 0.165 0.000 0.879 82 V HN 0.774 nan 8.190 nan 0.000 0.494 83 T N 6.605 121.244 114.554 0.141 0.000 2.884 83 T HA 0.405 4.862 4.350 0.178 0.000 0.298 83 T C -0.146 174.633 174.700 0.132 0.000 0.998 83 T CA -0.172 62.009 62.100 0.135 0.000 1.124 83 T CB 1.006 69.947 68.868 0.122 0.000 0.931 83 T HN 0.789 nan 8.240 nan 0.000 0.531 84 L N 4.396 125.689 121.223 0.116 0.000 2.325 84 L HA 0.272 4.719 4.340 0.178 0.000 0.284 84 L C 1.141 178.055 176.870 0.074 0.000 1.089 84 L CA 0.288 55.179 54.840 0.085 0.000 0.836 84 L CB 0.217 42.318 42.059 0.069 0.000 1.184 84 L HN 0.568 nan 8.230 nan 0.000 0.444 85 E N 2.730 122.968 120.200 0.064 0.000 2.140 85 E HA 0.151 4.609 4.350 0.178 0.000 0.191 85 E C -0.254 176.346 176.600 -0.000 0.000 0.973 85 E CA 0.539 56.965 56.400 0.043 0.000 0.829 85 E CB 0.457 30.174 29.700 0.028 0.000 0.781 85 E HN 0.663 nan 8.360 nan 0.000 0.466 86 D N -0.788 119.608 120.400 -0.005 0.000 2.653 86 D HA 0.399 5.146 4.640 0.178 0.000 0.258 86 D C -0.919 175.384 176.300 0.005 0.000 1.252 86 D CA -0.480 53.501 54.000 -0.032 0.000 0.777 86 D CB 2.049 42.828 40.800 -0.036 0.000 1.339 86 D HN -0.155 nan 8.370 nan 0.000 0.422 87 I N 1.406 121.931 120.570 -0.075 0.000 2.533 87 I HA 0.339 4.616 4.170 0.178 0.000 0.290 87 I C -1.160 174.898 176.117 -0.098 0.000 1.056 87 I CA -0.649 60.673 61.300 0.036 0.000 1.057 87 I CB 1.668 39.707 38.000 0.066 0.000 1.240 87 I HN 0.194 nan 8.210 nan 0.000 0.423 88 Y N 3.681 124.128 120.300 0.244 0.000 2.468 88 Y HA 0.569 5.225 4.550 0.177 0.000 0.342 88 Y C -0.076 176.033 175.900 0.348 0.000 1.021 88 Y CA -0.628 57.629 58.100 0.263 0.000 1.079 88 Y CB 1.929 40.537 38.460 0.247 0.000 1.226 88 Y HN 0.445 nan 8.280 nan 0.000 0.460 89 E N 1.466 121.896 120.200 0.383 0.000 2.275 89 E HA 0.529 4.987 4.350 0.178 0.000 0.270 89 E C -1.317 175.395 176.600 0.188 0.000 0.882 89 E CA -0.536 55.994 56.400 0.217 0.000 0.758 89 E CB 1.493 31.246 29.700 0.088 0.000 1.195 89 E HN 0.698 nan 8.360 nan 0.000 0.419 90 S N 1.375 117.166 115.700 0.153 0.000 2.759 90 S HA 0.288 4.865 4.470 0.178 0.000 0.310 90 S C 1.196 175.802 174.600 0.010 0.000 1.123 90 S CA 0.109 58.388 58.200 0.132 0.000 0.959 90 S CB 1.124 64.475 63.200 0.252 0.000 1.172 90 S HN 0.617 nan 8.310 nan 0.000 0.539 91 T N -1.694 112.876 114.554 0.027 0.000 2.929 91 T HA -0.078 4.379 4.350 0.178 0.000 0.271 91 T C 1.524 176.194 174.700 -0.049 0.000 1.085 91 T CA 1.779 63.871 62.100 -0.014 0.000 1.125 91 T CB -1.227 67.647 68.868 0.009 0.000 0.874 91 T HN 0.911 nan 8.240 nan 0.000 0.494 92 T N -2.668 111.880 114.554 -0.009 0.000 2.971 92 T HA 0.319 4.777 4.350 0.178 0.000 0.252 92 T C 0.126 174.630 174.700 -0.326 0.000 1.022 92 T CA -0.383 61.663 62.100 -0.090 0.000 0.980 92 T CB 0.012 68.913 68.868 0.055 0.000 1.044 92 T HN 0.545 nan 8.240 nan 0.000 0.501 93 H N -0.787 118.169 119.070 -0.190 0.000 2.961 93 H HA 0.587 5.249 4.556 0.177 0.000 0.371 93 H C -1.771 173.284 175.328 -0.456 0.000 1.190 93 H CA -0.895 54.960 56.048 -0.322 0.000 1.138 93 H CB 1.216 30.674 29.762 -0.507 0.000 1.816 93 H HN 0.106 nan 8.280 nan 0.000 0.551 94 Y N 0.782 121.008 120.300 -0.124 0.000 2.361 94 Y HA 0.351 5.016 4.550 0.192 0.000 0.332 94 Y C -0.758 174.986 175.900 -0.260 0.000 1.101 94 Y CA -0.476 57.576 58.100 -0.081 0.000 1.137 94 Y CB 0.930 39.385 38.460 -0.009 0.000 1.207 94 Y HN 0.504 nan 8.280 nan 0.000 0.463 95 Y N 3.275 123.779 120.300 0.339 0.000 2.388 95 Y HA 0.439 5.098 4.550 0.181 0.000 0.328 95 Y C -1.135 174.897 175.900 0.219 0.000 0.963 95 Y CA -0.922 57.332 58.100 0.257 0.000 1.240 95 Y CB 0.769 39.379 38.460 0.251 0.000 1.118 95 Y HN 0.352 nan 8.280 nan 0.000 0.484 96 L N 4.614 125.975 121.223 0.231 0.000 2.262 96 L HA 0.395 4.842 4.340 0.178 0.000 0.288 96 L C -0.349 176.569 176.870 0.081 0.000 1.035 96 L CA -0.567 54.351 54.840 0.129 0.000 0.820 96 L CB 1.131 43.215 42.059 0.041 0.000 1.204 96 L HN 0.357 nan 8.230 nan 0.000 0.424 97 V N 5.115 125.070 119.914 0.067 0.000 2.387 97 V HA 0.338 4.565 4.120 0.178 0.000 0.260 97 V C 0.432 176.531 176.094 0.007 0.000 1.054 97 V CA -0.218 62.055 62.300 -0.045 0.000 0.967 97 V CB 0.375 32.141 31.823 -0.095 0.000 1.036 97 V HN 0.591 nan 8.190 nan 0.000 0.481 98 M N 3.201 122.844 119.600 0.071 0.000 2.578 98 M HA 0.420 5.007 4.480 0.178 0.000 0.321 98 M C -0.064 176.387 176.300 0.251 0.000 1.182 98 M CA -0.725 54.653 55.300 0.130 0.000 0.965 98 M CB 1.459 34.105 32.600 0.077 0.000 1.694 98 M HN 0.664 nan 8.290 nan 0.000 0.461 99 Q N 1.708 121.643 119.800 0.224 0.000 2.269 99 Q HA 0.106 4.553 4.340 0.178 0.000 0.300 99 Q C -1.186 174.888 176.000 0.123 0.000 1.070 99 Q CA -0.057 55.862 55.803 0.194 0.000 0.957 99 Q CB 0.545 29.368 28.738 0.143 0.000 1.131 99 Q HN 0.548 nan 8.270 nan 0.000 0.377 100 L N 5.453 126.717 121.223 0.068 0.000 2.331 100 L HA 0.296 4.743 4.340 0.178 0.000 0.278 100 L C -1.212 175.671 176.870 0.023 0.000 1.106 100 L CA -0.005 54.852 54.840 0.028 0.000 0.824 100 L CB 1.377 43.420 42.059 -0.027 0.000 1.142 100 L HN 0.461 nan 8.230 nan 0.000 0.443 101 V N 4.931 124.867 119.914 0.037 0.000 2.384 101 V HA 0.398 4.625 4.120 0.178 0.000 0.287 101 V C 0.471 176.590 176.094 0.042 0.000 1.020 101 V CA -0.227 62.099 62.300 0.043 0.000 0.850 101 V CB 1.213 33.068 31.823 0.055 0.000 0.987 101 V HN 0.904 nan 8.190 nan 0.000 0.436 102 S N 2.860 118.584 115.700 0.040 0.000 2.754 102 S HA 0.198 4.776 4.470 0.178 0.000 0.247 102 S C 1.552 176.181 174.600 0.048 0.000 1.031 102 S CA 0.305 58.526 58.200 0.035 0.000 1.014 102 S CB 0.920 64.128 63.200 0.012 0.000 0.918 102 S HN 0.955 nan 8.310 nan 0.000 0.519 103 G N 1.261 110.110 108.800 0.082 0.000 2.939 103 G HA2 0.492 4.559 3.960 0.178 0.000 0.210 103 G HA3 0.492 4.559 3.960 0.178 0.000 0.210 103 G C 0.760 175.736 174.900 0.125 0.000 1.160 103 G CA 0.192 45.354 45.100 0.104 0.000 0.770 103 G HN 0.812 nan 8.290 nan 0.000 0.543 104 G N -0.355 108.520 108.800 0.125 0.000 2.712 104 G HA2 -0.140 3.927 3.960 0.178 0.000 0.683 104 G HA3 -0.140 3.927 3.960 0.178 0.000 0.683 104 G C -0.530 174.479 174.900 0.181 0.000 1.320 104 G CA -0.637 44.538 45.100 0.125 0.000 0.847 104 G HN 0.376 nan 8.290 nan 0.000 0.553 105 E N -0.411 119.878 120.200 0.148 0.000 2.366 105 E HA 0.336 4.793 4.350 0.178 0.000 0.266 105 E C 1.557 178.266 176.600 0.183 0.000 1.051 105 E CA -0.476 56.013 56.400 0.148 0.000 0.884 105 E CB 1.359 31.150 29.700 0.152 0.000 1.006 105 E HN 0.548 nan 8.360 nan 0.000 0.417 106 L N 2.716 124.005 121.223 0.111 0.000 1.978 106 L HA -0.260 4.187 4.340 0.178 0.000 0.218 106 L C 1.605 178.439 176.870 -0.061 0.000 1.075 106 L CA 1.971 56.823 54.840 0.021 0.000 0.767 106 L CB -0.475 41.504 42.059 -0.133 0.000 0.890 106 L HN 0.642 nan 8.230 nan 0.000 0.434 107 F N -0.371 119.585 119.950 0.009 0.000 2.325 107 F HA -0.123 4.509 4.527 0.176 0.000 0.299 107 F C 2.270 177.965 175.800 -0.174 0.000 1.090 107 F CA 1.125 59.029 58.000 -0.159 0.000 1.392 107 F CB -0.513 38.289 39.000 -0.330 0.000 1.053 107 F HN 0.187 nan 8.300 nan 0.000 0.521 108 D N -0.085 120.361 120.400 0.077 0.000 2.117 108 D HA -0.121 4.626 4.640 0.178 0.000 0.197 108 D C 2.348 178.641 176.300 -0.013 0.000 0.987 108 D CA 0.935 54.950 54.000 0.026 0.000 0.829 108 D CB -0.222 40.612 40.800 0.057 0.000 0.961 108 D HN 0.104 nan 8.370 nan 0.000 0.460 109 R N 0.301 120.798 120.500 -0.005 0.000 2.148 109 R HA 0.026 4.473 4.340 0.178 0.000 0.227 109 R C 2.484 178.701 176.300 -0.139 0.000 1.103 109 R CA 0.205 56.251 56.100 -0.090 0.000 0.983 109 R CB -0.466 29.738 30.300 -0.161 0.000 0.874 109 R HN 0.337 nan 8.270 nan 0.000 0.451 110 I N 0.705 121.171 120.570 -0.173 0.000 2.202 110 I HA -0.266 4.011 4.170 0.178 0.000 0.242 110 I C 2.358 178.411 176.117 -0.107 0.000 1.091 110 I CA 1.033 62.159 61.300 -0.290 0.000 1.368 110 I CB -0.292 37.354 38.000 -0.590 0.000 1.058 110 I HN 0.066 nan 8.210 nan 0.000 0.410 111 L N 0.418 121.595 121.223 -0.077 0.000 2.081 111 L HA -0.256 4.191 4.340 0.178 0.000 0.212 111 L C 2.230 179.179 176.870 0.133 0.000 1.080 111 L CA 1.595 56.457 54.840 0.038 0.000 0.754 111 L CB -0.432 41.604 42.059 -0.038 0.000 0.893 111 L HN 0.306 nan 8.230 nan 0.000 0.433 112 E N -0.909 119.302 120.200 0.018 0.000 2.427 112 E HA -0.107 4.350 4.350 0.178 0.000 0.196 112 E C 2.143 178.695 176.600 -0.080 0.000 1.028 112 E CA 0.097 56.483 56.400 -0.022 0.000 0.864 112 E CB 0.178 29.848 29.700 -0.050 0.000 0.813 112 E HN 0.405 nan 8.360 nan 0.000 0.514 113 R N -0.386 120.057 120.500 -0.095 0.000 2.070 113 R HA -0.073 4.374 4.340 0.178 0.000 0.233 113 R C 1.894 177.972 176.300 -0.370 0.000 1.137 113 R CA 1.184 57.174 56.100 -0.183 0.000 0.945 113 R CB -0.266 29.965 30.300 -0.115 0.000 0.845 113 R HN 0.311 nan 8.270 nan 0.000 0.430 114 G N 0.012 108.309 108.800 -0.839 0.000 2.347 114 G HA2 -0.285 3.782 3.960 0.178 0.000 0.247 114 G HA3 -0.285 3.782 3.960 0.178 0.000 0.247 114 G C 0.023 174.347 174.900 -0.959 0.000 1.037 114 G CA 0.267 44.712 45.100 -1.092 0.000 0.622 114 G HN 0.389 nan 8.290 nan 0.000 0.521 115 V N -0.202 119.407 119.914 -0.509 0.000 2.841 115 V HA 0.852 5.080 4.120 0.178 0.000 0.310 115 V C -1.574 174.572 176.094 0.086 0.000 1.090 115 V CA -0.760 61.446 62.300 -0.156 0.000 0.930 115 V CB 2.133 33.903 31.823 -0.089 0.000 1.014 115 V HN 1.133 nan 8.190 nan 0.000 0.425 116 Y N 4.065 124.381 120.300 0.027 0.000 2.474 116 Y HA 0.700 5.356 4.550 0.177 0.000 0.326 116 Y C -0.463 175.443 175.900 0.010 0.000 1.160 116 Y CA 0.058 58.181 58.100 0.040 0.000 1.056 116 Y CB 2.049 40.594 38.460 0.141 0.000 1.330 116 Y HN 0.970 nan 8.280 nan 0.000 0.447 117 T N 0.680 114.909 114.554 -0.541 0.000 2.883 117 T HA 0.387 4.844 4.350 0.178 0.000 0.296 117 T C 0.479 174.799 174.700 -0.632 0.000 1.117 117 T CA -0.634 61.178 62.100 -0.480 0.000 1.006 117 T CB 2.017 70.705 68.868 -0.301 0.000 1.191 117 T HN 0.712 nan 8.240 nan 0.000 0.508 118 E N 0.032 120.014 120.200 -0.364 0.000 2.130 118 E HA -0.201 4.256 4.350 0.178 0.000 0.196 118 E C 1.721 178.130 176.600 -0.318 0.000 0.998 118 E CA 1.310 57.611 56.400 -0.166 0.000 0.806 118 E CB -0.052 29.696 29.700 0.080 0.000 0.738 118 E HN 0.594 nan 8.360 nan 0.000 0.459 119 K N 1.155 121.271 120.400 -0.473 0.000 2.097 119 K HA -0.143 4.284 4.320 0.178 0.000 0.205 119 K C 1.428 177.766 176.600 -0.438 0.000 1.050 119 K CA 1.477 57.418 56.287 -0.577 0.000 0.938 119 K CB -0.024 31.998 32.500 -0.797 0.000 0.718 119 K HN 0.031 nan 8.250 nan 0.000 0.442 120 D N 0.347 120.527 120.400 -0.367 0.000 2.104 120 D HA -0.180 4.567 4.640 0.178 0.000 0.194 120 D C 1.784 178.008 176.300 -0.127 0.000 0.994 120 D CA 1.714 55.595 54.000 -0.199 0.000 0.830 120 D CB -0.379 40.361 40.800 -0.099 0.000 0.959 120 D HN 0.341 nan 8.370 nan 0.000 0.452 121 A N 0.725 123.441 122.820 -0.172 0.000 1.877 121 A HA -0.196 4.231 4.320 0.178 0.000 0.216 121 A C 2.357 179.878 177.584 -0.105 0.000 1.186 121 A CA 2.316 54.354 52.037 0.000 0.000 0.620 121 A CB -0.824 18.253 19.000 0.129 0.000 0.822 121 A HN 0.247 nan 8.150 nan 0.000 0.443 122 S N -0.487 114.922 115.700 -0.485 0.000 2.370 122 S HA -0.126 4.451 4.470 0.178 0.000 0.226 122 S C 1.946 176.281 174.600 -0.442 0.000 1.033 122 S CA 1.545 59.199 58.200 -0.910 0.000 1.011 122 S CB -0.515 61.732 63.200 -1.589 0.000 0.852 122 S HN 0.482 nan 8.310 nan 0.000 0.457 123 L N 0.830 121.862 121.223 -0.319 0.000 2.083 123 L HA -0.054 4.393 4.340 0.178 0.000 0.209 123 L C 2.513 179.326 176.870 -0.096 0.000 1.083 123 L CA 0.902 55.632 54.840 -0.183 0.000 0.752 123 L CB -0.523 41.450 42.059 -0.143 0.000 0.899 123 L HN 0.240 nan 8.230 nan 0.000 0.433 124 V N -0.083 119.794 119.914 -0.063 0.000 2.295 124 V HA -0.280 3.947 4.120 0.178 0.000 0.246 124 V C 2.381 178.463 176.094 -0.020 0.000 1.049 124 V CA 1.427 63.710 62.300 -0.029 0.000 1.024 124 V CB -0.304 31.513 31.823 -0.010 0.000 0.648 124 V HN 0.282 nan 8.190 nan 0.000 0.447 125 I N -0.048 120.527 120.570 0.009 0.000 2.286 125 I HA -0.261 4.016 4.170 0.178 0.000 0.248 125 I C 2.504 178.654 176.117 0.056 0.000 1.115 125 I CA 1.618 62.966 61.300 0.080 0.000 1.392 125 I CB -1.210 36.922 38.000 0.219 0.000 1.065 125 I HN 0.488 nan 8.210 nan 0.000 0.418 126 Q N 0.773 120.563 119.800 -0.017 0.000 2.084 126 Q HA -0.247 4.201 4.340 0.178 0.000 0.202 126 Q C 2.215 178.222 176.000 0.012 0.000 0.978 126 Q CA 1.692 57.488 55.803 -0.010 0.000 0.844 126 Q CB 0.084 28.780 28.738 -0.070 0.000 0.898 126 Q HN 0.554 nan 8.270 nan 0.000 0.426 127 Q N -0.692 119.108 119.800 -0.001 0.000 2.084 127 Q HA -0.136 4.311 4.340 0.178 0.000 0.202 127 Q C 2.182 178.183 176.000 0.001 0.000 0.978 127 Q CA 1.716 57.528 55.803 0.015 0.000 0.844 127 Q CB 0.097 28.834 28.738 -0.002 0.000 0.898 127 Q HN 0.257 nan 8.270 nan 0.000 0.426 128 V N 1.114 121.019 119.914 -0.015 0.000 2.307 128 V HA -0.257 3.971 4.120 0.178 0.000 0.245 128 V C 2.220 178.287 176.094 -0.046 0.000 1.045 128 V CA 1.502 63.778 62.300 -0.040 0.000 1.024 128 V CB -0.579 31.229 31.823 -0.024 0.000 0.651 128 V HN 0.337 nan 8.190 nan 0.000 0.449 129 L N 0.018 121.249 121.223 0.013 0.000 2.013 129 L HA -0.227 4.220 4.340 0.178 0.000 0.212 129 L C 2.754 179.619 176.870 -0.009 0.000 1.073 129 L CA 2.022 56.879 54.840 0.027 0.000 0.753 129 L CB -0.717 41.410 42.059 0.113 0.000 0.890 129 L HN 0.391 nan 8.230 nan 0.000 0.432 130 S N -0.589 115.120 115.700 0.015 0.000 2.356 130 S HA -0.203 4.374 4.470 0.178 0.000 0.223 130 S C 2.116 176.647 174.600 -0.114 0.000 1.032 130 S CA 1.304 59.539 58.200 0.059 0.000 1.005 130 S CB -0.130 63.175 63.200 0.174 0.000 0.867 130 S HN 0.449 nan 8.310 nan 0.000 0.449 131 A N 0.712 123.336 122.820 -0.327 0.000 1.877 131 A HA -0.029 4.398 4.320 0.178 0.000 0.216 131 A C 2.333 179.698 177.584 -0.366 0.000 1.186 131 A CA 1.935 53.594 52.037 -0.630 0.000 0.620 131 A CB -1.051 17.699 19.000 -0.417 0.000 0.822 131 A HN 0.463 nan 8.150 nan 0.000 0.443 132 V N 0.273 120.021 119.914 -0.276 0.000 2.453 132 V HA -0.220 4.007 4.120 0.178 0.000 0.247 132 V C 2.486 178.294 176.094 -0.477 0.000 1.048 132 V CA 2.183 64.263 62.300 -0.367 0.000 1.049 132 V CB -0.686 30.932 31.823 -0.342 0.000 0.672 132 V HN 0.689 nan 8.190 nan 0.000 0.457 133 K N -0.417 119.837 120.400 -0.243 0.000 2.063 133 K HA -0.271 4.156 4.320 0.178 0.000 0.208 133 K C 2.252 178.862 176.600 0.017 0.000 1.048 133 K CA 2.127 58.367 56.287 -0.078 0.000 0.928 133 K CB -0.349 32.167 32.500 0.026 0.000 0.713 133 K HN 0.508 nan 8.250 nan 0.000 0.442 134 Y N 1.407 121.632 120.300 -0.124 0.000 2.200 134 Y HA -0.142 4.522 4.550 0.191 0.000 0.290 134 Y C 1.774 177.637 175.900 -0.061 0.000 1.137 134 Y CA 1.343 59.406 58.100 -0.061 0.000 1.163 134 Y CB -0.104 38.323 38.460 -0.056 0.000 0.988 134 Y HN 0.012 nan 8.280 nan 0.000 0.518 135 L N -0.870 120.300 121.223 -0.088 0.000 2.012 135 L HA -0.317 4.131 4.340 0.178 0.000 0.210 135 L C 2.429 179.322 176.870 0.039 0.000 1.073 135 L CA 2.001 56.783 54.840 -0.096 0.000 0.748 135 L CB -0.876 41.103 42.059 -0.134 0.000 0.891 135 L HN 0.381 nan 8.230 nan 0.000 0.431 136 H N -0.438 118.608 119.070 -0.039 0.000 2.353 136 H HA -0.150 4.459 4.556 0.088 0.000 0.300 136 H C 1.925 177.233 175.328 -0.033 0.000 1.090 136 H CA 1.046 57.086 56.048 -0.012 0.000 1.327 136 H CB 0.216 29.988 29.762 0.016 0.000 1.383 136 H HN 0.417 nan 8.280 nan 0.000 0.508 137 E N 0.318 120.564 120.200 0.078 0.000 2.418 137 E HA -0.051 4.406 4.350 0.178 0.000 0.197 137 E C 0.725 177.284 176.600 -0.068 0.000 1.026 137 E CA 0.149 56.551 56.400 0.003 0.000 0.862 137 E CB 0.221 29.924 29.700 0.006 0.000 0.799 137 E HN 0.432 nan 8.360 nan 0.000 0.518 138 N N -0.129 118.502 118.700 -0.115 0.000 2.234 138 N HA 0.054 4.901 4.740 0.178 0.000 0.227 138 N C 0.430 175.910 175.510 -0.051 0.000 1.151 138 N CA 0.478 53.449 53.050 -0.131 0.000 0.865 138 N CB 1.597 39.923 38.487 -0.268 0.000 1.066 138 N HN 0.169 nan 8.380 nan 0.000 0.515 139 G N 1.435 110.228 108.800 -0.012 0.000 2.160 139 G HA2 -0.265 3.802 3.960 0.178 0.000 0.251 139 G HA3 -0.265 3.802 3.960 0.178 0.000 0.251 139 G C -0.045 174.874 174.900 0.032 0.000 1.008 139 G CA 0.011 45.115 45.100 0.007 0.000 0.724 139 G HN 0.340 nan 8.290 nan 0.000 0.514 140 I N 0.277 120.887 120.570 0.066 0.000 2.404 140 I HA 0.454 4.731 4.170 0.178 0.000 0.293 140 I C 0.381 176.607 176.117 0.183 0.000 0.992 140 I CA -1.223 60.144 61.300 0.110 0.000 1.149 140 I CB 2.028 40.108 38.000 0.133 0.000 1.315 140 I HN -0.125 nan 8.210 nan 0.000 0.446 141 V N 5.353 125.361 119.914 0.158 0.000 2.439 141 V HA 0.101 4.328 4.120 0.178 0.000 0.282 141 V C 1.106 177.342 176.094 0.236 0.000 1.039 141 V CA -0.382 62.041 62.300 0.204 0.000 0.913 141 V CB 1.302 33.202 31.823 0.128 0.000 0.983 141 V HN 0.758 nan 8.190 nan 0.000 0.460 142 H N 5.780 124.971 119.070 0.202 0.000 2.326 142 H HA 0.050 4.710 4.556 0.173 0.000 0.301 142 H C 0.610 175.999 175.328 0.102 0.000 1.081 142 H CA 1.619 57.766 56.048 0.164 0.000 1.334 142 H CB 0.323 30.150 29.762 0.109 0.000 1.385 142 H HN 0.689 nan 8.280 nan 0.000 0.504 143 R N 0.077 120.761 120.500 0.307 0.000 1.005 143 R HA -0.185 4.263 4.340 0.178 0.000 0.429 143 R C -0.557 175.904 176.300 0.268 0.000 1.360 143 R CA 0.609 56.777 56.100 0.113 0.000 1.140 143 R CB -1.295 28.798 30.300 -0.344 0.000 3.349 143 R HN 0.560 nan 8.270 nan 0.000 0.512 144 D N 0.511 121.066 120.400 0.259 0.000 2.697 144 D HA -0.193 4.554 4.640 0.178 0.000 0.235 144 D C -0.492 175.934 176.300 0.209 0.000 1.167 144 D CA 1.152 55.295 54.000 0.237 0.000 0.656 144 D CB -0.189 40.721 40.800 0.183 0.000 1.025 144 D HN 0.364 nan 8.370 nan 0.000 0.419 145 L N 0.783 122.096 121.223 0.151 0.000 2.456 145 L HA 0.255 4.702 4.340 0.178 0.000 0.277 145 L C 0.160 177.062 176.870 0.054 0.000 1.124 145 L CA 0.451 55.284 54.840 -0.012 0.000 0.880 145 L CB 0.244 42.137 42.059 -0.276 0.000 1.192 145 L HN 0.038 nan 8.230 nan 0.000 0.463 146 K N 5.781 126.235 120.400 0.090 0.000 2.281 146 K HA 0.461 4.888 4.320 0.178 0.000 0.242 146 K C -1.955 174.712 176.600 0.112 0.000 0.971 146 K CA -1.736 54.609 56.287 0.098 0.000 0.834 146 K CB 1.488 34.049 32.500 0.100 0.000 1.181 146 K HN 0.214 nan 8.250 nan 0.000 0.435 147 P HA -0.181 nan 4.420 nan 0.000 0.216 147 P C 0.346 177.766 177.300 0.201 0.000 1.150 147 P CA 1.391 64.632 63.100 0.236 0.000 0.843 147 P CB 0.292 32.189 31.700 0.329 0.000 0.787 148 E N -0.861 119.435 120.200 0.159 0.000 2.333 148 E HA -0.151 4.306 4.350 0.178 0.000 0.198 148 E C 1.473 178.138 176.600 0.108 0.000 1.007 148 E CA 1.001 57.480 56.400 0.132 0.000 0.845 148 E CB -0.999 28.763 29.700 0.103 0.000 0.766 148 E HN 0.468 nan 8.360 nan 0.000 0.507 149 N N -0.403 118.366 118.700 0.115 0.000 2.409 149 N HA 0.023 4.870 4.740 0.178 0.000 0.179 149 N C -0.305 175.265 175.510 0.100 0.000 1.032 149 N CA 0.068 53.194 53.050 0.127 0.000 0.898 149 N CB 0.207 38.812 38.487 0.198 0.000 0.971 149 N HN 0.074 nan 8.380 nan 0.000 0.441 150 L N 2.389 123.651 121.223 0.064 0.000 2.268 150 L HA 0.356 4.803 4.340 0.178 0.000 0.289 150 L C -0.792 176.039 176.870 -0.064 0.000 1.064 150 L CA -0.161 54.671 54.840 -0.014 0.000 0.824 150 L CB 0.507 42.540 42.059 -0.042 0.000 1.202 150 L HN 0.017 nan 8.230 nan 0.000 0.433 151 L N 3.013 124.192 121.223 -0.073 0.000 2.346 151 L HA 0.466 4.913 4.340 0.178 0.000 0.276 151 L C -0.647 176.158 176.870 -0.109 0.000 1.006 151 L CA -0.883 53.930 54.840 -0.046 0.000 0.817 151 L CB 1.813 43.892 42.059 0.033 0.000 1.272 151 L HN 0.310 nan 8.230 nan 0.000 0.421 152 Y N 1.759 122.068 120.300 0.014 0.000 2.425 152 Y HA -0.020 4.641 4.550 0.184 0.000 0.331 152 Y C 0.859 176.765 175.900 0.009 0.000 1.157 152 Y CA -0.042 58.061 58.100 0.004 0.000 1.372 152 Y CB 0.918 39.372 38.460 -0.011 0.000 1.253 152 Y HN 0.469 nan 8.280 nan 0.000 0.536 153 L N 2.255 123.577 121.223 0.165 0.000 2.017 153 L HA -0.059 4.388 4.340 0.178 0.000 0.208 153 L C 0.989 177.909 176.870 0.083 0.000 1.073 153 L CA 2.035 56.932 54.840 0.096 0.000 0.745 153 L CB -0.572 41.532 42.059 0.075 0.000 0.894 153 L HN 0.790 nan 8.230 nan 0.000 0.432 154 T N -5.926 108.681 114.554 0.089 0.000 2.901 154 T HA 0.479 4.936 4.350 0.178 0.000 0.293 154 T C -2.190 172.521 174.700 0.018 0.000 1.084 154 T CA -1.564 60.561 62.100 0.042 0.000 1.008 154 T CB 1.402 70.281 68.868 0.018 0.000 1.170 154 T HN -0.162 nan 8.240 nan 0.000 0.509 155 P HA 0.080 nan 4.420 nan 0.000 0.225 155 P C 0.233 177.486 177.300 -0.078 0.000 1.148 155 P CA 0.465 63.538 63.100 -0.045 0.000 0.779 155 P CB -0.099 31.582 31.700 -0.032 0.000 0.780 156 E N 0.111 120.275 120.200 -0.060 0.000 2.413 156 E HA -0.095 4.362 4.350 0.178 0.000 0.263 156 E C 1.417 177.954 176.600 -0.106 0.000 1.015 156 E CA -0.100 56.260 56.400 -0.066 0.000 0.916 156 E CB 0.160 29.836 29.700 -0.039 0.000 0.947 156 E HN 0.411 nan 8.360 nan 0.000 0.440 157 E N 1.914 122.051 120.200 -0.106 0.000 2.130 157 E HA -0.300 4.158 4.350 0.178 0.000 0.196 157 E C 1.319 177.847 176.600 -0.119 0.000 0.998 157 E CA 1.656 57.977 56.400 -0.131 0.000 0.806 157 E CB -0.049 29.593 29.700 -0.097 0.000 0.738 157 E HN 0.568 nan 8.360 nan 0.000 0.459 158 N N 0.558 119.216 118.700 -0.069 0.000 2.313 158 N HA -0.052 4.795 4.740 0.178 0.000 0.207 158 N C -0.136 175.375 175.510 0.002 0.000 1.141 158 N CA 0.065 53.094 53.050 -0.035 0.000 0.830 158 N CB 0.182 38.652 38.487 -0.027 0.000 1.008 158 N HN -0.112 nan 8.380 nan 0.000 0.481 159 S N 1.141 116.842 115.700 0.002 0.000 2.558 159 S HA -0.004 4.573 4.470 0.178 0.000 0.288 159 S C 0.364 175.082 174.600 0.196 0.000 1.318 159 S CA -0.338 57.916 58.200 0.090 0.000 1.056 159 S CB 0.358 63.627 63.200 0.113 0.000 0.853 159 S HN 0.153 nan 8.310 nan 0.000 0.505 160 K N 2.605 123.086 120.400 0.134 0.000 2.414 160 K HA 0.164 4.591 4.320 0.178 0.000 0.272 160 K C -0.014 176.647 176.600 0.103 0.000 0.993 160 K CA -0.278 56.070 56.287 0.102 0.000 0.964 160 K CB 0.311 32.840 32.500 0.048 0.000 0.925 160 K HN 0.593 nan 8.250 nan 0.000 0.487 161 I N 2.591 123.132 120.570 -0.048 0.000 2.440 161 I HA 0.156 4.433 4.170 0.178 0.000 0.294 161 I C -0.499 175.546 176.117 -0.120 0.000 0.995 161 I CA -0.193 60.941 61.300 -0.276 0.000 1.306 161 I CB 0.716 38.472 38.000 -0.407 0.000 1.407 161 I HN 0.379 nan 8.210 nan 0.000 0.501 162 M N 8.306 127.839 119.600 -0.111 0.000 2.393 162 M HA 0.428 5.016 4.480 0.178 0.000 0.316 162 M C -0.458 175.842 176.300 -0.001 0.000 1.087 162 M CA -0.732 54.555 55.300 -0.022 0.000 0.937 162 M CB 1.429 34.040 32.600 0.019 0.000 1.668 162 M HN 0.504 nan 8.290 nan 0.000 0.438 163 I N 0.142 120.726 120.570 0.023 0.000 2.519 163 I HA 0.611 4.888 4.170 0.178 0.000 0.287 163 I C 0.731 176.955 176.117 0.179 0.000 1.047 163 I CA -0.200 61.159 61.300 0.100 0.000 1.381 163 I CB 1.144 39.187 38.000 0.071 0.000 1.417 163 I HN 0.890 nan 8.210 nan 0.000 0.540 164 T N 0.378 115.079 114.554 0.245 0.000 3.426 164 T HA 0.178 4.635 4.350 0.178 0.000 0.195 164 T C 0.205 175.018 174.700 0.189 0.000 0.963 164 T CA 0.045 62.265 62.100 0.199 0.000 1.154 164 T CB -0.488 68.447 68.868 0.110 0.000 1.377 164 T HN 0.640 nan 8.240 nan 0.000 0.342 165 D N 1.728 122.184 120.400 0.094 0.000 2.295 165 D HA 0.534 5.281 4.640 0.178 0.000 0.248 165 D C -0.794 175.446 176.300 -0.100 0.000 1.154 165 D CA -0.603 53.356 54.000 -0.068 0.000 0.857 165 D CB 0.097 40.864 40.800 -0.055 0.000 1.117 165 D HN 0.481 nan 8.370 nan 0.000 0.468 166 F N 1.077 120.837 119.950 -0.317 0.000 2.741 166 F HA 0.734 5.304 4.527 0.073 0.000 0.313 166 F C 0.243 175.871 175.800 -0.287 0.000 1.153 166 F CA -0.320 57.358 58.000 -0.536 0.000 0.931 166 F CB 0.681 39.233 39.000 -0.748 0.000 1.335 166 F HN 0.595 nan 8.300 nan 0.000 0.460 167 G N 0.546 109.332 108.800 -0.023 0.000 2.615 167 G HA2 -0.213 3.854 3.960 0.178 0.000 0.218 167 G HA3 -0.213 3.854 3.960 0.178 0.000 0.218 167 G C 0.138 174.985 174.900 -0.088 0.000 1.339 167 G CA -0.216 44.879 45.100 -0.009 0.000 0.884 167 G HN 1.155 nan 8.290 nan 0.000 0.559 168 L N 0.862 122.060 121.223 -0.041 0.000 2.127 168 L HA -0.036 4.411 4.340 0.178 0.000 0.211 168 L C 2.893 179.814 176.870 0.084 0.000 1.089 168 L CA 2.358 57.210 54.840 0.020 0.000 0.757 168 L CB -0.447 41.638 42.059 0.044 0.000 0.899 168 L HN 0.827 nan 8.230 nan 0.000 0.434 169 S N -1.448 114.227 115.700 -0.042 0.000 2.597 169 S HA 0.068 4.645 4.470 0.178 0.000 0.224 169 S C 0.611 175.004 174.600 -0.345 0.000 0.955 169 S CA -0.549 57.548 58.200 -0.170 0.000 0.933 169 S CB -0.174 62.938 63.200 -0.147 0.000 0.788 169 S HN 0.088 nan 8.310 nan 0.000 0.488 170 K N 2.310 122.552 120.400 -0.263 0.000 2.511 170 K HA 0.037 4.464 4.320 0.178 0.000 0.280 170 K C -0.058 176.378 176.600 -0.272 0.000 1.008 170 K CA 0.487 56.627 56.287 -0.245 0.000 1.050 170 K CB 0.001 32.383 32.500 -0.195 0.000 0.889 170 K HN 0.379 nan 8.250 nan 0.000 0.484 171 M N 5.863 125.329 119.600 -0.224 0.000 2.264 171 M HA 0.108 4.695 4.480 0.178 0.000 0.340 171 M C -0.356 175.883 176.300 -0.103 0.000 1.420 171 M CA 0.436 55.615 55.300 -0.202 0.000 1.254 171 M CB 0.083 32.583 32.600 -0.167 0.000 1.575 171 M HN 0.584 nan 8.290 nan 0.000 0.452 172 E N 2.387 122.538 120.200 -0.081 0.000 2.413 172 E HA 0.398 4.855 4.350 0.178 0.000 0.277 172 E C -1.437 175.182 176.600 0.031 0.000 0.958 172 E CA -1.176 55.226 56.400 0.003 0.000 0.779 172 E CB 1.538 31.268 29.700 0.049 0.000 1.278 172 E HN 0.381 nan 8.360 nan 0.000 0.456 173 Q N 1.835 121.670 119.800 0.059 0.000 2.506 173 Q HA 0.279 4.726 4.340 0.178 0.000 0.242 173 Q C -1.114 174.946 176.000 0.101 0.000 1.060 173 Q CA -0.221 55.628 55.803 0.076 0.000 0.826 173 Q CB 0.902 29.672 28.738 0.055 0.000 1.169 173 Q HN 0.515 nan 8.270 nan 0.000 0.521 174 N N 1.283 120.064 118.700 0.136 0.000 2.444 174 N HA 0.459 5.306 4.740 0.178 0.000 0.262 174 N C -0.001 175.593 175.510 0.141 0.000 0.974 174 N CA 0.396 53.533 53.050 0.145 0.000 0.933 174 N CB 1.032 39.638 38.487 0.199 0.000 1.137 174 N HN 0.688 nan 8.380 nan 0.000 0.498 175 G N 2.583 111.451 108.800 0.114 0.000 2.796 175 G HA2 -0.226 3.841 3.960 0.178 0.000 0.571 175 G HA3 -0.226 3.841 3.960 0.178 0.000 0.571 175 G C 0.673 175.650 174.900 0.128 0.000 1.370 175 G CA -0.101 45.076 45.100 0.129 0.000 0.856 175 G HN 0.759 nan 8.290 nan 0.000 0.538 176 I N -2.845 117.805 120.570 0.133 0.000 3.564 176 I HA 0.315 4.592 4.170 0.178 0.000 0.294 176 I C 1.740 177.871 176.117 0.023 0.000 1.289 176 I CA 0.677 62.018 61.300 0.068 0.000 1.325 176 I CB -0.159 37.870 38.000 0.047 0.000 1.039 176 I HN 0.312 nan 8.210 nan 0.000 0.474 177 M N 0.140 119.764 119.600 0.040 0.000 2.333 177 M HA 0.216 4.803 4.480 0.178 0.000 0.257 177 M C 1.819 178.151 176.300 0.052 0.000 1.078 177 M CA 0.196 55.472 55.300 -0.040 0.000 1.005 177 M CB -0.140 32.297 32.600 -0.271 0.000 1.444 177 M HN 0.166 nan 8.290 nan 0.000 0.496 178 S N 0.907 116.669 115.700 0.103 0.000 2.353 178 S HA -0.125 4.452 4.470 0.178 0.000 0.222 178 S C 1.929 176.587 174.600 0.098 0.000 1.035 178 S CA 2.154 60.431 58.200 0.128 0.000 1.025 178 S CB 0.009 63.285 63.200 0.126 0.000 0.902 178 S HN 0.481 nan 8.310 nan 0.000 0.440 179 T N 1.904 116.496 114.554 0.064 0.000 2.851 179 T HA 0.104 4.561 4.350 0.178 0.000 0.262 179 T C 2.114 176.837 174.700 0.038 0.000 1.043 179 T CA 1.044 63.174 62.100 0.049 0.000 1.140 179 T CB -0.462 68.427 68.868 0.035 0.000 0.872 179 T HN 0.415 nan 8.240 nan 0.000 0.446 180 A N 0.357 123.189 122.820 0.019 0.000 1.858 180 A HA -0.102 4.325 4.320 0.178 0.000 0.216 180 A C 2.317 179.902 177.584 0.002 0.000 1.190 180 A CA 1.614 53.651 52.037 -0.000 0.000 0.617 180 A CB -0.846 18.137 19.000 -0.028 0.000 0.827 180 A HN 0.623 nan 8.150 nan 0.000 0.443 181 C N -2.374 116.926 119.300 0.000 0.000 3.491 181 C HA 0.535 5.102 4.460 0.178 0.000 0.298 181 C C 1.634 176.649 174.990 0.041 0.000 1.424 181 C CA -0.166 58.854 59.018 0.003 0.000 1.772 181 C CB -0.319 27.399 27.740 -0.036 0.000 2.447 181 C HN 1.219 nan 8.230 nan 0.000 0.670 182 G N 2.460 111.309 108.800 0.081 0.000 2.176 182 G HA2 -0.196 3.871 3.960 0.178 0.000 0.252 182 G HA3 -0.196 3.871 3.960 0.178 0.000 0.252 182 G C 0.059 175.050 174.900 0.151 0.000 1.024 182 G CA 0.717 45.910 45.100 0.154 0.000 0.755 182 G HN 0.726 nan 8.290 nan 0.000 0.507 183 T N -0.781 113.853 114.554 0.134 0.000 2.833 183 T HA 0.715 5.173 4.350 0.178 0.000 0.297 183 T C -2.234 172.613 174.700 0.244 0.000 1.015 183 T CA -1.669 60.520 62.100 0.147 0.000 0.963 183 T CB 3.531 72.507 68.868 0.180 0.000 0.955 183 T HN 0.162 nan 8.240 nan 0.000 0.449 184 P HA 0.526 nan 4.420 nan 0.000 0.276 184 P C 0.873 178.250 177.300 0.129 0.000 1.252 184 P CA 0.253 63.481 63.100 0.212 0.000 0.802 184 P CB 0.933 32.776 31.700 0.237 0.000 1.035 185 G N -0.357 108.499 108.800 0.093 0.000 2.179 185 G HA2 -0.225 3.842 3.960 0.178 0.000 0.220 185 G HA3 -0.225 3.842 3.960 0.178 0.000 0.220 185 G C -0.413 174.377 174.900 -0.183 0.000 0.990 185 G CA -0.464 44.601 45.100 -0.058 0.000 0.646 185 G HN 0.451 nan 8.290 nan 0.000 0.517 186 Y N 0.964 121.279 120.300 0.024 0.000 2.568 186 Y HA 0.488 5.146 4.550 0.179 0.000 0.338 186 Y C 0.539 176.444 175.900 0.008 0.000 1.245 186 Y CA -0.182 57.926 58.100 0.012 0.000 1.667 186 Y CB 0.593 39.061 38.460 0.013 0.000 1.568 186 Y HN 0.085 nan 8.280 nan 0.000 0.471 187 V N 1.965 121.905 119.914 0.043 0.000 2.709 187 V HA 0.635 4.862 4.120 0.178 0.000 0.308 187 V C 0.091 176.188 176.094 0.004 0.000 1.062 187 V CA -1.593 60.722 62.300 0.025 0.000 0.901 187 V CB 1.691 33.511 31.823 -0.005 0.000 1.003 187 V HN 0.674 nan 8.190 nan 0.000 0.425 188 A N 6.704 129.530 122.820 0.010 0.000 2.531 188 A HA 0.381 4.808 4.320 0.178 0.000 0.236 188 A C -0.797 176.777 177.584 -0.017 0.000 1.062 188 A CA -0.518 51.519 52.037 0.001 0.000 0.760 188 A CB -0.077 18.922 19.000 -0.002 0.000 0.995 188 A HN 0.737 nan 8.150 nan 0.000 0.501 189 P HA -0.197 nan 4.420 nan 0.000 0.220 189 P C 0.980 178.262 177.300 -0.029 0.000 1.148 189 P CA 1.494 64.577 63.100 -0.028 0.000 0.803 189 P CB 0.090 31.775 31.700 -0.024 0.000 0.782 190 E N 0.267 120.452 120.200 -0.026 0.000 2.418 190 E HA -0.041 4.416 4.350 0.178 0.000 0.197 190 E C 1.726 178.309 176.600 -0.028 0.000 1.026 190 E CA 0.624 57.008 56.400 -0.028 0.000 0.862 190 E CB -1.027 28.655 29.700 -0.029 0.000 0.799 190 E HN 0.104 nan 8.360 nan 0.000 0.518 191 V N 1.473 121.370 119.914 -0.029 0.000 2.302 191 V HA -0.064 4.163 4.120 0.178 0.000 0.243 191 V C 1.641 177.723 176.094 -0.020 0.000 1.036 191 V CA 0.970 63.254 62.300 -0.026 0.000 1.020 191 V CB -0.249 31.559 31.823 -0.026 0.000 0.657 191 V HN 0.182 nan 8.190 nan 0.000 0.453 192 L N 0.158 121.360 121.223 -0.036 0.000 2.264 192 L HA 0.443 4.890 4.340 0.178 0.000 0.289 192 L C 1.267 178.106 176.870 -0.051 0.000 1.044 192 L CA -0.072 54.736 54.840 -0.053 0.000 0.807 192 L CB 1.285 43.297 42.059 -0.079 0.000 1.192 192 L HN 0.163 nan 8.230 nan 0.000 0.425 193 A N 3.652 126.441 122.820 -0.052 0.000 2.014 193 A HA -0.011 4.416 4.320 0.178 0.000 0.218 193 A C 0.667 178.213 177.584 -0.062 0.000 1.163 193 A CA 0.972 52.978 52.037 -0.052 0.000 0.652 193 A CB -0.015 18.951 19.000 -0.056 0.000 0.808 193 A HN 0.835 nan 8.150 nan 0.000 0.449 194 Q N -2.198 117.554 119.800 -0.079 0.000 2.630 194 Q HA 0.508 4.956 4.340 0.178 0.000 0.295 194 Q C -1.422 174.514 176.000 -0.107 0.000 0.944 194 Q CA -1.111 54.643 55.803 -0.081 0.000 0.766 194 Q CB 0.704 29.395 28.738 -0.079 0.000 1.471 194 Q HN 0.062 nan 8.270 nan 0.000 0.416 195 K N 1.440 121.780 120.400 -0.100 0.000 2.451 195 K HA 0.081 4.508 4.320 0.178 0.000 0.280 195 K C -1.668 174.809 176.600 -0.205 0.000 1.020 195 K CA -0.891 55.317 56.287 -0.131 0.000 1.008 195 K CB 0.474 32.932 32.500 -0.070 0.000 0.917 195 K HN 0.433 nan 8.250 nan 0.000 0.478 196 P HA -0.094 nan 4.420 nan 0.000 0.241 196 P C -0.823 176.145 177.300 -0.554 0.000 1.191 196 P CA 0.913 63.695 63.100 -0.530 0.000 0.771 196 P CB 0.291 31.560 31.700 -0.718 0.000 0.929 197 Y N 0.498 120.807 120.300 0.015 0.000 2.364 197 Y HA 0.541 5.207 4.550 0.194 0.000 0.340 197 Y C 0.907 176.818 175.900 0.018 0.000 0.975 197 Y CA -1.097 57.025 58.100 0.037 0.000 1.089 197 Y CB 1.740 40.235 38.460 0.059 0.000 1.192 197 Y HN -0.097 nan 8.280 nan 0.000 0.454 198 S N 0.784 116.586 115.700 0.170 0.000 2.611 198 S HA 0.433 5.010 4.470 0.178 0.000 0.268 198 S C -0.006 174.612 174.600 0.030 0.000 1.156 198 S CA -1.214 57.024 58.200 0.063 0.000 0.817 198 S CB 1.706 64.915 63.200 0.016 0.000 1.122 198 S HN 0.568 nan 8.310 nan 0.000 0.466 199 K N 0.621 120.949 120.400 -0.121 0.000 2.063 199 K HA -0.048 4.379 4.320 0.178 0.000 0.208 199 K C 2.326 178.930 176.600 0.007 0.000 1.048 199 K CA 1.663 57.752 56.287 -0.330 0.000 0.928 199 K CB -0.637 31.501 32.500 -0.603 0.000 0.713 199 K HN 0.686 nan 8.250 nan 0.000 0.442 200 A N 0.953 123.790 122.820 0.029 0.000 1.930 200 A HA -0.104 4.323 4.320 0.178 0.000 0.217 200 A C 2.359 180.028 177.584 0.142 0.000 1.175 200 A CA 1.264 53.357 52.037 0.094 0.000 0.627 200 A CB -0.551 18.484 19.000 0.058 0.000 0.815 200 A HN 0.075 nan 8.150 nan 0.000 0.443 201 V N 0.605 120.588 119.914 0.114 0.000 2.343 201 V HA -0.238 3.989 4.120 0.178 0.000 0.247 201 V C 2.161 178.404 176.094 0.249 0.000 1.051 201 V CA 2.241 64.631 62.300 0.150 0.000 1.036 201 V CB -0.796 31.083 31.823 0.093 0.000 0.654 201 V HN 0.488 nan 8.190 nan 0.000 0.451 202 D N -0.317 120.227 120.400 0.239 0.000 2.104 202 D HA -0.179 4.568 4.640 0.178 0.000 0.194 202 D C 2.191 178.613 176.300 0.203 0.000 0.994 202 D CA 1.830 55.972 54.000 0.238 0.000 0.830 202 D CB -0.507 40.497 40.800 0.340 0.000 0.959 202 D HN 0.463 nan 8.370 nan 0.000 0.452 203 C N -0.101 119.338 119.300 0.232 0.000 2.429 203 C HA -0.146 4.421 4.460 0.178 0.000 0.277 203 C C 2.502 177.583 174.990 0.153 0.000 1.262 203 C CA -0.009 59.115 59.018 0.178 0.000 1.733 203 C CB -1.334 26.520 27.740 0.190 0.000 2.010 203 C HN 0.519 nan 8.230 nan 0.000 0.483 204 W N 1.802 123.112 121.300 0.017 0.000 2.338 204 W HA -0.188 4.574 4.660 0.169 0.000 0.304 204 W C 2.555 179.060 176.519 -0.022 0.000 1.212 204 W CA 2.055 59.388 57.345 -0.021 0.000 1.264 204 W CB -0.321 29.133 29.460 -0.011 0.000 1.142 204 W HN 0.205 nan 8.180 nan 0.000 0.512 205 S N 0.697 116.544 115.700 0.245 0.000 2.370 205 S HA -0.246 4.331 4.470 0.178 0.000 0.226 205 S C 1.766 176.332 174.600 -0.057 0.000 1.033 205 S CA 1.750 60.002 58.200 0.086 0.000 1.011 205 S CB -0.625 62.669 63.200 0.156 0.000 0.852 205 S HN 0.297 nan 8.310 nan 0.000 0.457 206 I N 1.544 122.101 120.570 -0.021 0.000 2.286 206 I HA -0.158 4.119 4.170 0.178 0.000 0.248 206 I C 2.689 178.774 176.117 -0.052 0.000 1.115 206 I CA 1.088 62.382 61.300 -0.011 0.000 1.392 206 I CB -0.911 37.108 38.000 0.031 0.000 1.065 206 I HN 0.371 nan 8.210 nan 0.000 0.418 207 G N 0.625 109.313 108.800 -0.185 0.000 2.440 207 G HA2 -0.209 3.858 3.960 0.178 0.000 0.218 207 G HA3 -0.209 3.858 3.960 0.178 0.000 0.218 207 G C 1.696 176.410 174.900 -0.310 0.000 1.154 207 G CA 1.063 45.978 45.100 -0.309 0.000 0.767 207 G HN 0.265 nan 8.290 nan 0.000 0.552 208 V N 1.001 120.648 119.914 -0.445 0.000 2.358 208 V HA -0.102 4.125 4.120 0.178 0.000 0.246 208 V C 2.774 178.829 176.094 -0.064 0.000 1.047 208 V CA 1.426 63.500 62.300 -0.376 0.000 1.035 208 V CB -0.331 31.189 31.823 -0.506 0.000 0.658 208 V HN 0.393 nan 8.190 nan 0.000 0.452 209 I N 0.009 120.579 120.570 0.001 0.000 2.252 209 I HA -0.218 4.059 4.170 0.178 0.000 0.245 209 I C 2.535 178.778 176.117 0.210 0.000 1.102 209 I CA 1.714 63.101 61.300 0.146 0.000 1.385 209 I CB -0.648 37.432 38.000 0.133 0.000 1.064 209 I HN 0.310 nan 8.210 nan 0.000 0.414 210 T N 0.007 114.663 114.554 0.170 0.000 2.684 210 T HA -0.271 4.186 4.350 0.178 0.000 0.267 210 T C 1.771 176.610 174.700 0.233 0.000 1.036 210 T CA 1.631 63.869 62.100 0.230 0.000 1.148 210 T CB -0.528 68.509 68.868 0.283 0.000 0.863 210 T HN 0.356 nan 8.240 nan 0.000 0.436 211 Y N 1.566 121.919 120.300 0.088 0.000 2.081 211 Y HA -0.191 4.465 4.550 0.177 0.000 0.280 211 Y C 2.091 178.080 175.900 0.148 0.000 1.163 211 Y CA 1.384 59.587 58.100 0.171 0.000 1.135 211 Y CB -0.387 38.051 38.460 -0.036 0.000 0.970 211 Y HN 0.156 nan 8.280 nan 0.000 0.498 212 I N -0.204 120.566 120.570 0.333 0.000 2.394 212 I HA -0.317 3.961 4.170 0.178 0.000 0.251 212 I C 2.228 178.542 176.117 0.329 0.000 1.136 212 I CA 1.047 62.492 61.300 0.241 0.000 1.425 212 I CB -0.437 37.692 38.000 0.214 0.000 1.079 212 I HN 0.270 nan 8.210 nan 0.000 0.425 213 L N 0.177 121.639 121.223 0.397 0.000 2.191 213 L HA -0.185 4.263 4.340 0.178 0.000 0.212 213 L C 2.171 179.164 176.870 0.205 0.000 1.103 213 L CA 1.203 56.230 54.840 0.312 0.000 0.769 213 L CB -0.244 41.946 42.059 0.217 0.000 0.908 213 L HN 0.329 nan 8.230 nan 0.000 0.438 214 L N -1.514 119.698 121.223 -0.018 0.000 2.554 214 L HA -0.007 4.440 4.340 0.178 0.000 0.225 214 L C 1.887 178.378 176.870 -0.632 0.000 1.104 214 L CA 0.154 54.812 54.840 -0.302 0.000 0.866 214 L CB 0.151 41.946 42.059 -0.441 0.000 1.047 214 L HN 0.520 nan 8.230 nan 0.000 0.468 215 C N -4.340 114.614 119.300 -0.577 0.000 4.049 215 C HA 0.580 5.147 4.460 0.178 0.000 0.493 215 C C 1.540 176.324 174.990 -0.343 0.000 1.535 215 C CA 0.194 58.821 59.018 -0.652 0.000 2.218 215 C CB 0.558 27.612 27.740 -1.143 0.000 3.323 215 C HN 0.543 nan 8.230 nan 0.000 0.654 216 G N 0.782 109.473 108.800 -0.183 0.000 2.157 216 G HA2 -0.119 3.948 3.960 0.178 0.000 0.239 216 G HA3 -0.119 3.948 3.960 0.178 0.000 0.239 216 G C -0.304 174.606 174.900 0.017 0.000 0.982 216 G CA 0.831 45.910 45.100 -0.034 0.000 0.650 216 G HN 1.706 nan 8.290 nan 0.000 0.527 217 Y N -1.663 118.587 120.300 -0.083 0.000 2.562 217 Y HA 0.817 5.475 4.550 0.179 0.000 0.345 217 Y C -2.830 173.102 175.900 0.053 0.000 1.045 217 Y CA -2.920 55.048 58.100 -0.221 0.000 1.028 217 Y CB 1.146 39.354 38.460 -0.420 0.000 1.297 217 Y HN 0.064 nan 8.280 nan 0.000 0.463 218 P HA 0.202 nan 4.420 nan 0.000 0.274 218 P C -2.747 174.600 177.300 0.078 0.000 1.237 218 P CA -1.681 61.474 63.100 0.091 0.000 0.793 218 P CB 0.498 32.228 31.700 0.051 0.000 0.977 219 P HA 0.026 nan 4.420 nan 0.000 0.264 219 P C -0.166 177.079 177.300 -0.092 0.000 1.193 219 P CA 0.416 63.088 63.100 -0.713 0.000 0.763 219 P CB -0.317 30.806 31.700 -0.960 0.000 0.810 220 F N -0.177 119.812 119.950 0.066 0.000 3.018 220 F HA -0.249 4.384 4.527 0.177 0.000 0.287 220 F C 1.374 177.237 175.800 0.106 0.000 0.813 220 F CA 0.352 58.390 58.000 0.062 0.000 1.209 220 F CB -3.139 35.861 39.000 -0.002 0.000 1.321 220 F HN 0.339 nan 8.300 nan 0.000 0.477 221 Y N 1.256 121.646 120.300 0.151 0.000 2.139 221 Y HA -0.239 4.418 4.550 0.178 0.000 0.282 221 Y C 1.915 177.838 175.900 0.038 0.000 1.179 221 Y CA 2.686 60.835 58.100 0.082 0.000 1.161 221 Y CB -0.188 38.310 38.460 0.064 0.000 0.970 221 Y HN 0.432 nan 8.280 nan 0.000 0.511 222 E N 0.294 120.460 120.200 -0.057 0.000 2.476 222 E HA -0.004 4.454 4.350 0.178 0.000 0.191 222 E C 0.012 176.571 176.600 -0.067 0.000 1.064 222 E CA -0.087 56.218 56.400 -0.159 0.000 0.866 222 E CB 0.088 29.743 29.700 -0.075 0.000 0.952 222 E HN 0.437 nan 8.360 nan 0.000 0.492 223 E N 1.256 121.456 120.200 -0.000 0.000 2.319 223 E HA 0.080 4.537 4.350 0.178 0.000 0.268 223 E C 0.112 176.687 176.600 -0.041 0.000 1.050 223 E CA -0.150 56.244 56.400 -0.009 0.000 0.878 223 E CB 1.309 31.008 29.700 -0.002 0.000 1.066 223 E HN -0.105 nan 8.360 nan 0.000 0.406 224 T N 0.342 114.868 114.554 -0.046 0.000 2.855 224 T HA -0.068 4.389 4.350 0.178 0.000 0.314 224 T C 1.349 176.033 174.700 -0.026 0.000 1.077 224 T CA 0.108 62.181 62.100 -0.044 0.000 1.095 224 T CB 0.526 69.368 68.868 -0.043 0.000 0.987 224 T HN 0.566 nan 8.240 nan 0.000 0.546 225 E N 1.470 121.658 120.200 -0.019 0.000 2.114 225 E HA -0.172 4.285 4.350 0.178 0.000 0.199 225 E C 2.096 178.705 176.600 0.016 0.000 1.008 225 E CA 1.692 58.095 56.400 0.005 0.000 0.810 225 E CB -0.319 29.379 29.700 -0.003 0.000 0.739 225 E HN 0.687 nan 8.360 nan 0.000 0.456 226 S N -0.154 115.536 115.700 -0.017 0.000 2.383 226 S HA -0.168 4.409 4.470 0.178 0.000 0.227 226 S C 1.914 176.515 174.600 0.002 0.000 1.026 226 S CA 1.604 59.787 58.200 -0.029 0.000 0.981 226 S CB -0.118 63.045 63.200 -0.061 0.000 0.818 226 S HN 0.092 nan 8.310 nan 0.000 0.472 227 K N 0.816 121.198 120.400 -0.029 0.000 2.103 227 K HA 0.141 4.568 4.320 0.178 0.000 0.204 227 K C 1.945 178.481 176.600 -0.106 0.000 1.052 227 K CA 0.946 57.191 56.287 -0.070 0.000 0.945 227 K CB -0.779 31.664 32.500 -0.095 0.000 0.722 227 K HN 0.369 nan 8.250 nan 0.000 0.443 228 L N 0.338 121.526 121.223 -0.059 0.000 2.042 228 L HA -0.094 4.353 4.340 0.178 0.000 0.210 228 L C 1.970 178.821 176.870 -0.032 0.000 1.076 228 L CA 1.714 56.520 54.840 -0.057 0.000 0.749 228 L CB -0.779 41.308 42.059 0.046 0.000 0.893 228 L HN 0.294 nan 8.230 nan 0.000 0.432 229 F N 0.441 120.329 119.950 -0.103 0.000 2.091 229 F HA -0.300 4.334 4.527 0.179 0.000 0.299 229 F C 2.442 178.156 175.800 -0.143 0.000 1.103 229 F CA 2.208 60.147 58.000 -0.102 0.000 1.228 229 F CB -0.416 38.530 39.000 -0.090 0.000 0.984 229 F HN 0.110 nan 8.300 nan 0.000 0.477 230 E N 0.001 120.219 120.200 0.031 0.000 2.072 230 E HA -0.156 4.301 4.350 0.178 0.000 0.191 230 E C 2.167 178.599 176.600 -0.280 0.000 0.985 230 E CA 1.241 57.584 56.400 -0.094 0.000 0.801 230 E CB -0.462 29.205 29.700 -0.056 0.000 0.750 230 E HN 0.374 nan 8.360 nan 0.000 0.452 231 K N 0.194 120.360 120.400 -0.389 0.000 2.057 231 K HA 0.020 4.447 4.320 0.178 0.000 0.207 231 K C 2.257 178.565 176.600 -0.485 0.000 1.049 231 K CA 1.077 56.973 56.287 -0.651 0.000 0.931 231 K CB -0.505 31.201 32.500 -1.322 0.000 0.714 231 K HN 0.328 nan 8.250 nan 0.000 0.440 232 I N 1.260 121.651 120.570 -0.299 0.000 2.252 232 I HA -0.253 4.024 4.170 0.178 0.000 0.245 232 I C 2.336 178.322 176.117 -0.218 0.000 1.102 232 I CA 1.062 62.297 61.300 -0.108 0.000 1.385 232 I CB -0.183 37.804 38.000 -0.023 0.000 1.064 232 I HN 0.083 nan 8.210 nan 0.000 0.414 233 K N 0.715 120.899 120.400 -0.360 0.000 2.009 233 K HA -0.260 4.167 4.320 0.178 0.000 0.210 233 K C 1.959 178.376 176.600 -0.304 0.000 1.049 233 K CA 1.647 57.726 56.287 -0.348 0.000 0.929 233 K CB -0.483 31.792 32.500 -0.374 0.000 0.714 233 K HN 0.422 nan 8.250 nan 0.000 0.440 234 E N -0.202 119.780 120.200 -0.363 0.000 2.077 234 E HA -0.163 4.294 4.350 0.178 0.000 0.193 234 E C 0.845 177.057 176.600 -0.646 0.000 0.989 234 E CA 1.271 57.366 56.400 -0.508 0.000 0.800 234 E CB -0.052 29.351 29.700 -0.496 0.000 0.746 234 E HN 0.456 nan 8.360 nan 0.000 0.452 235 G N 0.043 108.568 108.800 -0.457 0.000 2.143 235 G HA2 -0.249 3.818 3.960 0.178 0.000 0.248 235 G HA3 -0.249 3.818 3.960 0.178 0.000 0.248 235 G C -0.541 174.272 174.900 -0.145 0.000 0.991 235 G CA 0.466 45.416 45.100 -0.251 0.000 0.689 235 G HN 0.220 nan 8.290 nan 0.000 0.522 236 Y N 0.461 120.647 120.300 -0.190 0.000 2.595 236 Y HA 0.585 5.242 4.550 0.179 0.000 0.347 236 Y C 0.712 176.535 175.900 -0.128 0.000 1.025 236 Y CA -1.912 56.142 58.100 -0.078 0.000 1.295 236 Y CB -0.317 38.122 38.460 -0.035 0.000 1.147 236 Y HN 0.238 nan 8.280 nan 0.000 0.515 237 Y N 1.266 121.642 120.300 0.127 0.000 2.307 237 Y HA 0.355 5.013 4.550 0.180 0.000 0.324 237 Y C 0.655 176.299 175.900 -0.426 0.000 1.238 237 Y CA -0.486 57.462 58.100 -0.255 0.000 1.280 237 Y CB 1.043 39.240 38.460 -0.439 0.000 1.248 237 Y HN 0.442 nan 8.280 nan 0.000 0.508 238 E N 1.572 121.395 120.200 -0.628 0.000 2.277 238 E HA 0.439 4.896 4.350 0.178 0.000 0.266 238 E C -1.718 174.360 176.600 -0.870 0.000 0.901 238 E CA -0.810 55.300 56.400 -0.483 0.000 0.782 238 E CB 1.798 31.375 29.700 -0.206 0.000 1.228 238 E HN 0.397 nan 8.360 nan 0.000 0.424 239 F N 1.330 121.104 119.950 -0.294 0.000 2.686 239 F HA 0.245 4.878 4.527 0.177 0.000 0.365 239 F C -0.150 175.584 175.800 -0.111 0.000 1.196 239 F CA -0.824 56.739 58.000 -0.728 0.000 1.198 239 F CB 0.990 39.489 39.000 -0.835 0.000 1.454 239 F HN 0.252 nan 8.300 nan 0.000 0.539 240 E N 0.605 120.983 120.200 0.297 0.000 2.383 240 E HA 0.342 4.799 4.350 0.178 0.000 0.264 240 E C -0.074 176.820 176.600 0.490 0.000 1.050 240 E CA -0.096 56.553 56.400 0.415 0.000 0.896 240 E CB 0.648 30.637 29.700 0.482 0.000 0.982 240 E HN 0.285 nan 8.360 nan 0.000 0.424 241 S N 3.138 118.989 115.700 0.253 0.000 2.584 241 S HA 0.177 4.754 4.470 0.178 0.000 0.273 241 S C -1.510 172.999 174.600 -0.152 0.000 1.311 241 S CA -1.057 57.194 58.200 0.085 0.000 1.034 241 S CB 0.767 63.996 63.200 0.048 0.000 0.939 241 S HN 0.530 nan 8.310 nan 0.000 0.513 242 P HA 0.106 nan 4.420 nan 0.000 0.245 242 P C 0.678 177.844 177.300 -0.224 0.000 1.206 242 P CA 0.463 63.371 63.100 -0.320 0.000 0.781 242 P CB -0.000 31.491 31.700 -0.349 0.000 0.994 243 F N -1.540 118.524 119.950 0.190 0.000 2.161 243 F HA -0.052 4.582 4.527 0.179 0.000 0.300 243 F C 1.580 177.328 175.800 -0.085 0.000 1.089 243 F CA 0.984 59.036 58.000 0.087 0.000 1.282 243 F CB -1.448 37.696 39.000 0.241 0.000 1.010 243 F HN -0.045 nan 8.300 nan 0.000 0.485 244 W N 0.091 121.520 121.300 0.215 0.000 3.239 244 W HA 0.161 4.927 4.660 0.176 0.000 0.348 244 W C 1.331 177.884 176.519 0.057 0.000 1.183 244 W CA -0.378 57.039 57.345 0.121 0.000 1.819 244 W CB -0.377 29.190 29.460 0.178 0.000 1.091 244 W HN -0.146 nan 8.180 nan 0.000 0.629 245 D N 0.323 120.835 120.400 0.186 0.000 2.149 245 D HA -0.158 4.589 4.640 0.178 0.000 0.198 245 D C 1.024 177.369 176.300 0.075 0.000 0.990 245 D CA 1.512 55.578 54.000 0.110 0.000 0.839 245 D CB -0.120 40.710 40.800 0.050 0.000 0.948 245 D HN 0.121 nan 8.370 nan 0.000 0.460 246 D N -0.220 120.209 120.400 0.047 0.000 2.388 246 D HA 0.078 4.825 4.640 0.178 0.000 0.221 246 D C 0.305 176.617 176.300 0.020 0.000 1.133 246 D CA -0.189 53.826 54.000 0.026 0.000 0.831 246 D CB 0.824 41.629 40.800 0.008 0.000 0.962 246 D HN 0.145 nan 8.370 nan 0.000 0.502 247 I N 1.541 122.136 120.570 0.042 0.000 2.396 247 I HA 0.071 4.348 4.170 0.178 0.000 0.292 247 I C 1.202 177.352 176.117 0.055 0.000 0.999 247 I CA -0.710 60.614 61.300 0.040 0.000 1.310 247 I CB 1.246 39.293 38.000 0.079 0.000 1.404 247 I HN -0.129 nan 8.210 nan 0.000 0.496 248 S N 3.828 119.555 115.700 0.046 0.000 2.568 248 S HA -0.015 4.562 4.470 0.178 0.000 0.282 248 S C 1.052 175.637 174.600 -0.025 0.000 1.338 248 S CA -0.217 58.007 58.200 0.040 0.000 1.045 248 S CB 1.226 64.490 63.200 0.107 0.000 0.873 248 S HN 0.640 nan 8.310 nan 0.000 0.516 249 E N 2.522 122.710 120.200 -0.020 0.000 2.110 249 E HA -0.130 4.327 4.350 0.178 0.000 0.193 249 E C 2.001 178.571 176.600 -0.050 0.000 0.988 249 E CA 1.809 58.171 56.400 -0.063 0.000 0.804 249 E CB -0.788 28.897 29.700 -0.025 0.000 0.745 249 E HN 0.703 nan 8.360 nan 0.000 0.458 250 S N -0.755 114.965 115.700 0.033 0.000 2.359 250 S HA -0.197 4.380 4.470 0.178 0.000 0.224 250 S C 2.000 176.568 174.600 -0.053 0.000 1.035 250 S CA 1.569 59.850 58.200 0.134 0.000 1.018 250 S CB -0.640 62.719 63.200 0.266 0.000 0.876 250 S HN 0.500 nan 8.310 nan 0.000 0.448 251 A N 1.202 123.791 122.820 -0.385 0.000 1.908 251 A HA -0.143 4.284 4.320 0.178 0.000 0.218 251 A C 2.106 179.387 177.584 -0.505 0.000 1.181 251 A CA 1.798 53.270 52.037 -0.942 0.000 0.627 251 A CB -0.559 17.972 19.000 -0.782 0.000 0.818 251 A HN 0.635 nan 8.150 nan 0.000 0.445 252 K N -0.691 119.457 120.400 -0.421 0.000 2.057 252 K HA -0.162 4.265 4.320 0.178 0.000 0.206 252 K C 1.874 178.250 176.600 -0.373 0.000 1.050 252 K CA 1.490 57.376 56.287 -0.668 0.000 0.935 252 K CB -0.280 31.585 32.500 -1.058 0.000 0.715 252 K HN 0.590 nan 8.250 nan 0.000 0.439 253 D N 0.461 120.751 120.400 -0.183 0.000 2.104 253 D HA -0.220 4.527 4.640 0.178 0.000 0.194 253 D C 1.723 178.051 176.300 0.046 0.000 0.994 253 D CA 1.140 55.149 54.000 0.016 0.000 0.830 253 D CB -0.072 40.854 40.800 0.209 0.000 0.959 253 D HN 0.141 nan 8.370 nan 0.000 0.452 254 F N 0.834 120.604 119.950 -0.301 0.000 2.069 254 F HA -0.147 4.486 4.527 0.176 0.000 0.298 254 F C 2.028 177.632 175.800 -0.326 0.000 1.113 254 F CA 1.526 59.170 58.000 -0.593 0.000 1.214 254 F CB -0.443 38.095 39.000 -0.771 0.000 0.978 254 F HN 0.029 nan 8.300 nan 0.000 0.474 255 I N -0.444 119.972 120.570 -0.257 0.000 2.163 255 I HA -0.405 3.872 4.170 0.178 0.000 0.243 255 I C 2.561 178.499 176.117 -0.299 0.000 1.085 255 I CA 1.498 62.639 61.300 -0.264 0.000 1.347 255 I CB -0.857 37.135 38.000 -0.014 0.000 1.044 255 I HN 0.289 nan 8.210 nan 0.000 0.408 256 C N -0.164 119.019 119.300 -0.196 0.000 2.411 256 C HA -0.202 4.365 4.460 0.178 0.000 0.279 256 C C 2.655 177.439 174.990 -0.343 0.000 1.288 256 C CA 0.935 59.838 59.018 -0.192 0.000 1.764 256 C CB -1.602 26.071 27.740 -0.111 0.000 1.974 256 C HN 0.502 nan 8.230 nan 0.000 0.498 257 H N -0.127 118.682 119.070 -0.436 0.000 2.457 257 H HA 0.013 4.675 4.556 0.177 0.000 0.294 257 H C 2.038 177.060 175.328 -0.510 0.000 1.064 257 H CA 1.171 56.823 56.048 -0.660 0.000 1.330 257 H CB -0.028 28.859 29.762 -1.457 0.000 1.395 257 H HN 0.413 nan 8.280 nan 0.000 0.541 258 L N -0.432 120.560 121.223 -0.386 0.000 2.249 258 L HA -0.011 4.436 4.340 0.178 0.000 0.207 258 L C 1.503 178.270 176.870 -0.172 0.000 1.090 258 L CA 0.468 55.159 54.840 -0.248 0.000 0.802 258 L CB 0.067 41.911 42.059 -0.358 0.000 0.947 258 L HN 0.274 nan 8.230 nan 0.000 0.453 259 L N -0.337 120.718 121.223 -0.280 0.000 2.492 259 L HA -0.002 4.445 4.340 0.178 0.000 0.223 259 L C 0.802 177.775 176.870 0.172 0.000 1.132 259 L CA -0.275 54.409 54.840 -0.260 0.000 0.850 259 L CB -0.290 41.312 42.059 -0.763 0.000 0.966 259 L HN 0.151 nan 8.230 nan 0.000 0.454 260 E N 2.395 122.641 120.200 0.077 0.000 3.131 260 E HA -0.215 4.242 4.350 0.178 0.000 0.258 260 E C 1.226 177.926 176.600 0.166 0.000 0.901 260 E CA 0.479 56.940 56.400 0.103 0.000 0.964 260 E CB 0.564 30.282 29.700 0.029 0.000 0.903 260 E HN 0.347 nan 8.360 nan 0.000 0.537 261 K N 3.059 123.533 120.400 0.124 0.000 2.148 261 K HA -0.135 4.292 4.320 0.178 0.000 0.204 261 K C 0.348 176.947 176.600 -0.002 0.000 1.050 261 K CA 1.085 57.402 56.287 0.050 0.000 0.942 261 K CB 0.044 32.529 32.500 -0.025 0.000 0.724 261 K HN 0.415 nan 8.250 nan 0.000 0.446 262 D N 2.446 122.857 120.400 0.017 0.000 2.339 262 D HA 0.095 4.842 4.640 0.178 0.000 0.241 262 D C -1.595 174.723 176.300 0.029 0.000 1.183 262 D CA -2.723 51.282 54.000 0.008 0.000 0.859 262 D CB 1.567 42.378 40.800 0.018 0.000 1.067 262 D HN -0.008 nan 8.370 nan 0.000 0.484 263 P HA -0.105 nan 4.420 nan 0.000 0.225 263 P C 0.408 177.736 177.300 0.046 0.000 1.148 263 P CA 0.891 64.008 63.100 0.028 0.000 0.779 263 P CB 0.327 32.023 31.700 -0.007 0.000 0.780 264 N N -0.375 118.348 118.700 0.038 0.000 2.409 264 N HA -0.069 4.779 4.740 0.178 0.000 0.179 264 N C 1.548 177.103 175.510 0.075 0.000 1.032 264 N CA 0.461 53.539 53.050 0.048 0.000 0.898 264 N CB -0.088 38.419 38.487 0.032 0.000 0.971 264 N HN 0.068 nan 8.380 nan 0.000 0.441 265 E N 0.659 120.910 120.200 0.085 0.000 2.400 265 E HA 0.033 4.490 4.350 0.178 0.000 0.195 265 E C 0.418 177.121 176.600 0.171 0.000 1.012 265 E CA 0.038 56.509 56.400 0.118 0.000 0.875 265 E CB 0.186 29.944 29.700 0.095 0.000 0.859 265 E HN 0.280 nan 8.360 nan 0.000 0.498 266 R N 0.584 121.174 120.500 0.150 0.000 2.623 266 R HA 0.010 4.457 4.340 0.178 0.000 0.271 266 R C -0.320 176.151 176.300 0.285 0.000 1.043 266 R CA -0.056 56.151 56.100 0.178 0.000 1.083 266 R CB 0.248 30.639 30.300 0.151 0.000 0.974 266 R HN 0.020 nan 8.270 nan 0.000 0.436 267 Y N 2.686 123.038 120.300 0.087 0.000 2.712 267 Y HA -0.100 4.556 4.550 0.176 0.000 0.333 267 Y C 1.359 177.299 175.900 0.067 0.000 1.225 267 Y CA -0.074 58.063 58.100 0.063 0.000 1.499 267 Y CB 0.619 39.088 38.460 0.015 0.000 1.288 267 Y HN 0.673 nan 8.280 nan 0.000 0.575 268 T N -1.089 113.566 114.554 0.168 0.000 2.788 268 T HA 0.023 4.480 4.350 0.178 0.000 0.287 268 T C 1.094 175.871 174.700 0.128 0.000 1.007 268 T CA -1.038 61.145 62.100 0.138 0.000 1.005 268 T CB 0.929 69.852 68.868 0.091 0.000 1.012 268 T HN 0.864 nan 8.240 nan 0.000 0.530 269 C N 0.537 119.923 119.300 0.144 0.000 2.429 269 C HA -0.047 4.520 4.460 0.178 0.000 0.277 269 C C 2.868 177.910 174.990 0.086 0.000 1.262 269 C CA 0.908 59.992 59.018 0.110 0.000 1.733 269 C CB -1.282 26.490 27.740 0.054 0.000 2.010 269 C HN 1.051 nan 8.230 nan 0.000 0.483 270 E N 1.549 121.788 120.200 0.064 0.000 2.070 270 E HA -0.272 4.185 4.350 0.178 0.000 0.197 270 E C 2.076 178.666 176.600 -0.017 0.000 1.004 270 E CA 1.794 58.214 56.400 0.033 0.000 0.805 270 E CB -0.250 29.467 29.700 0.029 0.000 0.744 270 E HN 0.511 nan 8.360 nan 0.000 0.451 271 K N 0.538 120.880 120.400 -0.097 0.000 2.057 271 K HA -0.009 4.418 4.320 0.178 0.000 0.206 271 K C 1.926 178.348 176.600 -0.297 0.000 1.050 271 K CA 1.524 57.622 56.287 -0.316 0.000 0.935 271 K CB -0.632 31.524 32.500 -0.572 0.000 0.715 271 K HN 0.138 nan 8.250 nan 0.000 0.439 272 A N 0.644 123.444 122.820 -0.032 0.000 1.908 272 A HA -0.110 4.317 4.320 0.178 0.000 0.218 272 A C 2.162 179.984 177.584 0.396 0.000 1.181 272 A CA 1.577 53.830 52.037 0.359 0.000 0.627 272 A CB -0.733 18.488 19.000 0.369 0.000 0.818 272 A HN 0.334 nan 8.150 nan 0.000 0.445 273 L N 0.465 121.814 121.223 0.210 0.000 2.353 273 L HA -0.136 4.311 4.340 0.178 0.000 0.220 273 L C 2.546 179.490 176.870 0.123 0.000 1.133 273 L CA 1.356 56.289 54.840 0.155 0.000 0.798 273 L CB -0.166 41.948 42.059 0.093 0.000 0.922 273 L HN 0.610 nan 8.230 nan 0.000 0.445 274 S N -2.684 113.081 115.700 0.108 0.000 2.556 274 S HA -0.038 4.540 4.470 0.178 0.000 0.216 274 S C 0.885 175.560 174.600 0.124 0.000 0.970 274 S CA -0.452 57.790 58.200 0.070 0.000 0.912 274 S CB -0.312 62.890 63.200 0.003 0.000 0.790 274 S HN 0.362 nan 8.310 nan 0.000 0.504 275 H N 2.851 122.017 119.070 0.160 0.000 2.732 275 H HA 0.224 4.888 4.556 0.179 0.000 0.351 275 H C -2.002 173.427 175.328 0.169 0.000 1.090 275 H CA -1.141 55.056 56.048 0.249 0.000 1.431 275 H CB 1.383 31.484 29.762 0.564 0.000 1.447 275 H HN 0.012 nan 8.280 nan 0.000 0.582 276 P HA -0.176 nan 4.420 nan 0.000 0.216 276 P C 1.314 178.723 177.300 0.182 0.000 1.150 276 P CA 1.335 64.444 63.100 0.015 0.000 0.843 276 P CB -0.171 31.477 31.700 -0.086 0.000 0.787 277 W N -0.259 121.193 121.300 0.253 0.000 2.374 277 W HA -0.121 4.644 4.660 0.175 0.000 0.288 277 W C 1.723 178.155 176.519 -0.146 0.000 1.218 277 W CA 1.249 58.614 57.345 0.033 0.000 1.245 277 W CB -0.289 29.137 29.460 -0.055 0.000 1.126 277 W HN -0.183 nan 8.180 nan 0.000 0.545 278 I N -0.669 119.858 120.570 -0.071 0.000 2.512 278 I HA -0.103 4.174 4.170 0.178 0.000 0.247 278 I C 1.599 177.638 176.117 -0.129 0.000 1.094 278 I CA 1.600 62.771 61.300 -0.216 0.000 1.427 278 I CB -1.322 36.634 38.000 -0.073 0.000 1.149 278 I HN -0.119 nan 8.210 nan 0.000 0.438 279 D N 0.098 120.485 120.400 -0.022 0.000 2.355 279 D HA 0.089 4.836 4.640 0.178 0.000 0.206 279 D C 1.261 177.541 176.300 -0.032 0.000 1.010 279 D CA 0.485 54.473 54.000 -0.020 0.000 0.875 279 D CB 0.496 41.306 40.800 0.017 0.000 0.966 279 D HN 0.244 nan 8.370 nan 0.000 0.512 280 G N -0.976 107.807 108.800 -0.028 0.000 3.019 280 G HA2 0.197 4.264 3.960 0.178 0.000 0.152 280 G HA3 0.197 4.264 3.960 0.178 0.000 0.152 280 G C 0.202 175.077 174.900 -0.042 0.000 1.320 280 G CA -0.469 44.615 45.100 -0.026 0.000 1.013 280 G HN 0.122 nan 8.290 nan 0.000 0.593 281 N N -0.100 118.589 118.700 -0.018 0.000 2.365 281 N HA 0.064 4.912 4.740 0.178 0.000 0.257 281 N C 1.330 176.853 175.510 0.022 0.000 1.287 281 N CA 0.372 53.416 53.050 -0.011 0.000 0.882 281 N CB 0.803 39.285 38.487 -0.008 0.000 1.250 281 N HN 0.459 nan 8.380 nan 0.000 0.507 282 T N -2.559 112.023 114.554 0.045 0.000 3.067 282 T HA 0.192 4.649 4.350 0.178 0.000 0.261 282 T C 1.018 175.822 174.700 0.174 0.000 1.110 282 T CA -0.140 62.035 62.100 0.125 0.000 1.113 282 T CB 0.243 69.230 68.868 0.198 0.000 0.917 282 T HN 0.114 nan 8.240 nan 0.000 0.499 283 A N 2.200 125.018 122.820 -0.004 0.000 2.492 283 A HA 0.556 4.983 4.320 0.178 0.000 0.254 283 A C 0.429 178.010 177.584 -0.004 0.000 1.091 283 A CA -0.534 51.429 52.037 -0.123 0.000 0.768 283 A CB -0.255 18.314 19.000 -0.719 0.000 1.028 283 A HN 0.581 nan 8.150 nan 0.000 0.498 284 L N 2.272 123.539 121.223 0.073 0.000 2.466 284 L HA 0.235 4.682 4.340 0.178 0.000 0.257 284 L C 0.990 177.834 176.870 -0.044 0.000 1.189 284 L CA -0.303 54.590 54.840 0.090 0.000 0.813 284 L CB 0.403 42.510 42.059 0.080 0.000 1.118 284 L HN 0.803 nan 8.230 nan 0.000 0.471 285 H N 0.396 119.433 119.070 -0.055 0.000 2.674 285 H HA 0.220 4.883 4.556 0.179 0.000 0.274 285 H C -0.085 175.209 175.328 -0.056 0.000 1.121 285 H CA -0.342 55.664 56.048 -0.070 0.000 1.132 285 H CB 0.619 30.343 29.762 -0.063 0.000 1.606 285 H HN 0.473 nan 8.280 nan 0.000 0.558 286 R N 1.729 122.254 120.500 0.041 0.000 2.537 286 R HA -0.017 4.430 4.340 0.178 0.000 0.280 286 R C -0.156 176.137 176.300 -0.011 0.000 1.058 286 R CA -0.164 55.946 56.100 0.016 0.000 1.057 286 R CB 0.538 30.844 30.300 0.010 0.000 0.973 286 R HN 0.105 nan 8.270 nan 0.000 0.438 287 D N 3.637 124.045 120.400 0.012 0.000 2.346 287 D HA 0.009 4.756 4.640 0.178 0.000 0.260 287 D C 0.789 177.120 176.300 0.051 0.000 1.252 287 D CA -0.073 53.949 54.000 0.036 0.000 0.895 287 D CB 0.505 41.337 40.800 0.054 0.000 1.097 287 D HN 0.561 nan 8.370 nan 0.000 0.489 288 I N 1.442 122.045 120.570 0.056 0.000 3.976 288 I HA 0.168 4.445 4.170 0.178 0.000 0.337 288 I C 1.167 177.383 176.117 0.165 0.000 1.359 288 I CA -0.646 60.691 61.300 0.060 0.000 1.098 288 I CB -0.168 37.811 38.000 -0.035 0.000 1.027 288 I HN 0.259 nan 8.210 nan 0.000 0.394 289 Y N 3.523 123.896 120.300 0.122 0.000 2.128 289 Y HA -0.076 4.581 4.550 0.178 0.000 0.284 289 Y C -0.638 175.298 175.900 0.061 0.000 1.154 289 Y CA 2.279 60.453 58.100 0.123 0.000 1.149 289 Y CB -1.371 37.144 38.460 0.091 0.000 0.976 289 Y HN 0.183 nan 8.280 nan 0.000 0.505 290 P HA -0.239 nan 4.420 nan 0.000 0.214 290 P C 1.982 179.253 177.300 -0.049 0.000 1.163 290 P CA 2.609 65.733 63.100 0.041 0.000 0.889 290 P CB -0.168 31.589 31.700 0.094 0.000 0.790 291 S N -1.298 114.403 115.700 0.001 0.000 2.357 291 S HA -0.098 4.479 4.470 0.178 0.000 0.221 291 S C 1.909 176.502 174.600 -0.011 0.000 1.031 291 S CA 1.158 59.383 58.200 0.042 0.000 0.982 291 S CB -1.074 62.184 63.200 0.097 0.000 0.853 291 S HN -0.175 nan 8.310 nan 0.000 0.458 292 V N 2.449 122.326 119.914 -0.061 0.000 2.343 292 V HA -0.140 4.087 4.120 0.178 0.000 0.247 292 V C 2.783 178.749 176.094 -0.213 0.000 1.051 292 V CA 2.052 64.295 62.300 -0.095 0.000 1.036 292 V CB -1.117 30.708 31.823 0.005 0.000 0.654 292 V HN 0.762 nan 8.190 nan 0.000 0.451 293 S N 0.318 115.766 115.700 -0.420 0.000 2.383 293 S HA -0.176 4.401 4.470 0.178 0.000 0.227 293 S C 1.962 176.394 174.600 -0.279 0.000 1.026 293 S CA 1.561 59.439 58.200 -0.537 0.000 0.981 293 S CB -0.571 61.935 63.200 -1.157 0.000 0.818 293 S HN 0.392 nan 8.310 nan 0.000 0.472 294 L N 1.706 122.820 121.223 -0.181 0.000 2.017 294 L HA -0.030 4.417 4.340 0.178 0.000 0.208 294 L C 2.650 179.496 176.870 -0.040 0.000 1.073 294 L CA 1.857 56.657 54.840 -0.068 0.000 0.745 294 L CB -1.053 41.006 42.059 -0.000 0.000 0.894 294 L HN 0.197 nan 8.230 nan 0.000 0.432 295 Q N -0.235 119.543 119.800 -0.035 0.000 2.124 295 Q HA -0.161 4.286 4.340 0.178 0.000 0.202 295 Q C 2.387 178.369 176.000 -0.029 0.000 0.977 295 Q CA 2.092 57.878 55.803 -0.028 0.000 0.850 295 Q CB -0.404 28.320 28.738 -0.023 0.000 0.901 295 Q HN 0.614 nan 8.270 nan 0.000 0.429 296 I N 0.838 121.339 120.570 -0.114 0.000 2.226 296 I HA -0.314 3.963 4.170 0.178 0.000 0.245 296 I C 2.482 178.544 176.117 -0.092 0.000 1.100 296 I CA 1.202 62.356 61.300 -0.244 0.000 1.374 296 I CB -0.268 37.453 38.000 -0.466 0.000 1.057 296 I HN 0.251 nan 8.210 nan 0.000 0.413 297 Q N 0.628 120.381 119.800 -0.078 0.000 2.084 297 Q HA -0.229 4.218 4.340 0.178 0.000 0.202 297 Q C 2.168 178.191 176.000 0.038 0.000 0.978 297 Q CA 1.432 57.225 55.803 -0.017 0.000 0.844 297 Q CB -0.106 28.616 28.738 -0.027 0.000 0.898 297 Q HN 0.496 nan 8.270 nan 0.000 0.426 298 K N -0.061 120.363 120.400 0.039 0.000 2.167 298 K HA -0.020 4.407 4.320 0.178 0.000 0.203 298 K C 1.273 177.929 176.600 0.094 0.000 1.052 298 K CA 0.837 57.161 56.287 0.062 0.000 0.956 298 K CB 0.221 32.753 32.500 0.053 0.000 0.735 298 K HN 0.161 nan 8.250 nan 0.000 0.451 299 N N -0.519 118.243 118.700 0.103 0.000 2.332 299 N HA 0.050 4.897 4.740 0.178 0.000 0.190 299 N C -0.347 175.205 175.510 0.070 0.000 1.117 299 N CA 0.202 53.283 53.050 0.052 0.000 0.883 299 N CB 0.437 38.774 38.487 -0.251 0.000 1.089 299 N HN -0.067 nan 8.380 nan 0.000 0.480 300 F N 1.507 121.402 119.950 -0.090 0.000 2.420 300 F HA 0.369 5.002 4.527 0.177 0.000 0.352 300 F C 1.610 177.398 175.800 -0.019 0.000 1.108 300 F CA -1.046 56.907 58.000 -0.078 0.000 1.162 300 F CB 0.986 39.922 39.000 -0.107 0.000 1.118 300 F HN -0.035 nan 8.300 nan 0.000 0.510 301 A N 3.433 126.289 122.820 0.059 0.000 1.948 301 A HA -0.183 4.244 4.320 0.178 0.000 0.220 301 A C 2.134 179.764 177.584 0.077 0.000 1.177 301 A CA 2.223 54.292 52.037 0.053 0.000 0.636 301 A CB -0.915 18.094 19.000 0.016 0.000 0.815 301 A HN 0.715 nan 8.150 nan 0.000 0.449 302 K N 0.380 120.843 120.400 0.105 0.000 2.404 302 K HA 0.383 4.810 4.320 0.178 0.000 0.194 302 K C 1.046 177.701 176.600 0.090 0.000 1.023 302 K CA 0.831 57.174 56.287 0.093 0.000 1.094 302 K CB -1.130 31.431 32.500 0.101 0.000 0.841 302 K HN 0.892 nan 8.250 nan 0.000 0.523 303 S N 0.000 115.762 115.700 0.104 0.000 2.498 303 S HA 0.000 4.577 4.470 0.178 0.000 0.327 303 S CA 0.000 58.244 58.200 0.074 0.000 1.107 303 S CB 0.000 63.245 63.200 0.076 0.000 0.593 303 S HN 0.000 nan 8.310 nan 0.000 0.517