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 1udw_1_B DATA FIRST_RESID 19 DATA SEQUENCE EPFLIGVSGG TASGKSSVCA KIVQLLGQXX XXYRQKQVVI LSQDSFYRVL DATA SEQUENCE TSEQKAKALK GQFNFDHPDA FDNELILKTL KEITEGKTVQ IPVYDFVSHS DATA SEQUENCE RKEETVTVYP ADVVLFEGIL AFYSQEVRDL FQMKLFVDTD ADTRLSRRVL DATA SEQUENCE RDISERGRDL EQILSQYITF VKPAFEEFCL PTKKYADVII PRGADNLVAI DATA SEQUENCE NLIVQHIQDI LNG 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 19 E HA 0.000 nan 4.350 nan 0.000 0.291 19 E C 0.000 176.662 176.600 0.104 0.000 1.382 19 E CA 0.000 56.443 56.400 0.072 0.000 0.976 19 E CB 0.000 29.740 29.700 0.067 0.000 0.812 20 P HA 0.438 nan 4.420 nan 0.000 0.268 20 P C -0.597 176.818 177.300 0.192 0.000 1.205 20 P CA -0.321 62.864 63.100 0.142 0.000 0.771 20 P CB 0.400 32.169 31.700 0.116 0.000 0.858 21 F N 3.202 123.188 119.950 0.061 0.000 2.350 21 F HA 0.311 4.842 4.527 0.006 0.000 0.365 21 F C -0.087 175.771 175.800 0.097 0.000 1.122 21 F CA -0.733 57.309 58.000 0.069 0.000 1.139 21 F CB 0.303 39.335 39.000 0.053 0.000 1.220 21 F HN 0.153 nan 8.300 nan 0.000 0.499 22 L N 7.520 128.620 121.223 -0.205 0.000 2.281 22 L HA 0.379 4.724 4.340 0.007 0.000 0.285 22 L C -0.502 176.275 176.870 -0.156 0.000 1.074 22 L CA -0.238 54.567 54.840 -0.058 0.000 0.817 22 L CB 0.736 42.855 42.059 0.100 0.000 1.168 22 L HN 0.518 nan 8.230 nan 0.000 0.434 23 I N 3.506 124.036 120.570 -0.067 0.000 2.382 23 I HA 0.331 4.505 4.170 0.007 0.000 0.286 23 I C 0.591 176.506 176.117 -0.336 0.000 1.002 23 I CA -0.422 60.800 61.300 -0.130 0.000 1.135 23 I CB 1.742 39.754 38.000 0.020 0.000 1.288 23 I HN 0.553 nan 8.210 nan 0.000 0.448 24 G N 5.815 114.176 108.800 -0.732 0.000 2.338 24 G HA2 0.551 4.515 3.960 0.007 0.000 0.298 24 G HA3 0.551 4.515 3.960 0.007 0.000 0.298 24 G C -0.692 174.144 174.900 -0.107 0.000 1.140 24 G CA -0.240 44.233 45.100 -1.045 0.000 0.860 24 G HN 0.348 nan 8.290 nan 0.000 0.470 25 V N 1.666 121.483 119.914 -0.161 0.000 2.444 25 V HA 0.667 4.791 4.120 0.007 0.000 0.294 25 V C 0.139 176.018 176.094 -0.359 0.000 1.022 25 V CA -0.588 61.637 62.300 -0.125 0.000 0.850 25 V CB 1.264 33.018 31.823 -0.114 0.000 0.992 25 V HN 0.813 nan 8.190 nan 0.000 0.426 26 S N 2.534 117.943 115.700 -0.485 0.000 2.810 26 S HA 1.025 5.499 4.470 0.007 0.000 0.315 26 S C -0.228 173.892 174.600 -0.800 0.000 1.138 26 S CA 0.200 58.016 58.200 -0.641 0.000 0.889 26 S CB 2.059 64.703 63.200 -0.925 0.000 1.236 26 S HN 1.693 nan 8.310 nan 0.000 0.548 27 G N -0.504 107.806 108.800 -0.816 0.000 2.353 27 G HA2 0.421 4.385 3.960 0.007 0.000 0.308 27 G HA3 0.421 4.385 3.960 0.007 0.000 0.308 27 G C -0.173 174.616 174.900 -0.186 0.000 1.418 27 G CA -0.213 44.320 45.100 -0.945 0.000 0.966 27 G HN 1.039 nan 8.290 nan 0.000 0.638 28 G N -1.092 107.741 108.800 0.055 0.000 2.683 28 G HA2 0.550 4.514 3.960 0.007 0.000 0.260 28 G HA3 0.550 4.514 3.960 0.007 0.000 0.260 28 G C 0.730 175.601 174.900 -0.049 0.000 1.238 28 G CA 0.844 45.965 45.100 0.036 0.000 0.934 28 G HN 1.451 nan 8.290 nan 0.000 0.534 29 T N -0.871 113.677 114.554 -0.009 0.000 2.934 29 T HA 0.331 4.685 4.350 0.007 0.000 0.306 29 T C 1.416 176.100 174.700 -0.027 0.000 1.042 29 T CA 1.454 63.573 62.100 0.032 0.000 1.145 29 T CB -0.112 68.829 68.868 0.123 0.000 0.982 29 T HN 2.135 nan 8.240 nan 0.000 0.544 30 A N 3.195 125.994 122.820 -0.034 0.000 2.816 30 A HA -0.206 4.118 4.320 0.007 0.000 0.270 30 A C 1.820 179.360 177.584 -0.072 0.000 1.413 30 A CA 1.737 53.740 52.037 -0.057 0.000 0.866 30 A CB -2.599 16.367 19.000 -0.057 0.000 1.032 30 A HN 1.617 nan 8.150 nan 0.000 0.642 31 S N -1.973 113.675 115.700 -0.087 0.000 2.453 31 S HA 0.354 4.828 4.470 0.007 0.000 0.231 31 S C 2.073 176.625 174.600 -0.079 0.000 1.005 31 S CA 1.289 59.433 58.200 -0.092 0.000 0.949 31 S CB -0.085 63.037 63.200 -0.131 0.000 0.774 31 S HN 2.537 nan 8.310 nan 0.000 0.510 32 G N 1.061 109.812 108.800 -0.081 0.000 2.155 32 G HA2 -0.163 3.801 3.960 0.007 0.000 0.135 32 G HA3 -0.163 3.801 3.960 0.007 0.000 0.135 32 G C 0.523 175.377 174.900 -0.077 0.000 1.023 32 G CA 0.095 45.154 45.100 -0.068 0.000 0.688 32 G HN 0.422 nan 8.290 nan 0.000 0.499 33 K N 0.432 120.771 120.400 -0.101 0.000 2.057 33 K HA -0.041 4.283 4.320 0.007 0.000 0.207 33 K C 2.587 179.135 176.600 -0.086 0.000 1.049 33 K CA 1.698 57.916 56.287 -0.115 0.000 0.931 33 K CB -0.188 32.220 32.500 -0.154 0.000 0.714 33 K HN 0.316 nan 8.250 nan 0.000 0.440 34 S N 0.797 116.451 115.700 -0.076 0.000 2.368 34 S HA -0.099 4.375 4.470 0.007 0.000 0.225 34 S C 2.102 176.678 174.600 -0.041 0.000 1.030 34 S CA 1.338 59.503 58.200 -0.058 0.000 0.999 34 S CB -0.121 63.045 63.200 -0.056 0.000 0.844 34 S HN 0.220 nan 8.310 nan 0.000 0.459 35 S N 1.246 116.921 115.700 -0.041 0.000 2.368 35 S HA -0.052 4.422 4.470 0.007 0.000 0.225 35 S C 2.044 176.632 174.600 -0.021 0.000 1.030 35 S CA 0.953 59.136 58.200 -0.028 0.000 0.999 35 S CB -0.442 62.740 63.200 -0.029 0.000 0.844 35 S HN 0.311 nan 8.310 nan 0.000 0.459 36 V N 1.247 121.146 119.914 -0.026 0.000 2.332 36 V HA -0.260 3.864 4.120 0.007 0.000 0.248 36 V C 2.498 178.589 176.094 -0.005 0.000 1.055 36 V CA 1.568 63.859 62.300 -0.014 0.000 1.038 36 V CB -0.876 30.934 31.823 -0.021 0.000 0.651 36 V HN 0.596 nan 8.190 nan 0.000 0.450 37 C N -0.041 119.250 119.300 -0.014 0.000 2.436 37 C HA -0.106 4.359 4.460 0.007 0.000 0.277 37 C C 3.098 178.093 174.990 0.009 0.000 1.241 37 C CA 0.814 59.832 59.018 -0.001 0.000 1.721 37 C CB -1.381 26.351 27.740 -0.013 0.000 2.043 37 C HN 0.642 nan 8.230 nan 0.000 0.472 38 A N 0.440 123.261 122.820 0.001 0.000 1.883 38 A HA -0.253 4.071 4.320 0.007 0.000 0.217 38 A C 2.050 179.639 177.584 0.008 0.000 1.186 38 A CA 2.400 54.440 52.037 0.005 0.000 0.624 38 A CB -0.571 18.427 19.000 -0.002 0.000 0.822 38 A HN 0.531 nan 8.150 nan 0.000 0.444 39 K N 0.076 120.479 120.400 0.005 0.000 2.103 39 K HA -0.045 4.279 4.320 0.007 0.000 0.207 39 K C 1.580 178.189 176.600 0.015 0.000 1.048 39 K CA 1.557 57.849 56.287 0.008 0.000 0.930 39 K CB -0.523 31.981 32.500 0.007 0.000 0.716 39 K HN 0.573 nan 8.250 nan 0.000 0.444 40 I N -0.379 120.204 120.570 0.022 0.000 2.315 40 I HA -0.241 3.933 4.170 0.007 0.000 0.248 40 I C 1.863 177.997 176.117 0.030 0.000 1.117 40 I CA 0.723 62.042 61.300 0.032 0.000 1.404 40 I CB -0.127 37.901 38.000 0.046 0.000 1.071 40 I HN -0.071 nan 8.210 nan 0.000 0.419 41 V N 0.521 120.452 119.914 0.028 0.000 2.261 41 V HA -0.324 3.800 4.120 0.007 0.000 0.246 41 V C 2.471 178.575 176.094 0.017 0.000 1.047 41 V CA 2.049 64.365 62.300 0.026 0.000 1.015 41 V CB -0.896 30.943 31.823 0.026 0.000 0.642 41 V HN 0.514 nan 8.190 nan 0.000 0.446 42 Q N -0.369 119.439 119.800 0.013 0.000 2.045 42 Q HA -0.274 4.070 4.340 0.007 0.000 0.206 42 Q C 2.269 178.272 176.000 0.006 0.000 0.991 42 Q CA 2.134 57.942 55.803 0.008 0.000 0.851 42 Q CB -0.209 28.533 28.738 0.006 0.000 0.911 42 Q HN 0.481 nan 8.270 nan 0.000 0.418 43 L N 0.636 121.864 121.223 0.008 0.000 2.083 43 L HA -0.175 4.169 4.340 0.007 0.000 0.209 43 L C 2.347 179.218 176.870 0.002 0.000 1.083 43 L CA 1.358 56.202 54.840 0.006 0.000 0.752 43 L CB -0.655 41.411 42.059 0.012 0.000 0.899 43 L HN 0.305 nan 8.230 nan 0.000 0.433 44 L N -1.069 120.157 121.223 0.004 0.000 2.131 44 L HA -0.140 4.205 4.340 0.007 0.000 0.210 44 L C 2.038 178.899 176.870 -0.014 0.000 1.092 44 L CA 1.218 56.055 54.840 -0.004 0.000 0.759 44 L CB -0.872 41.189 42.059 0.003 0.000 0.903 44 L HN 0.427 nan 8.230 nan 0.000 0.435 45 G N -1.073 107.722 108.800 -0.008 0.000 3.124 45 G HA2 0.057 4.021 3.960 0.007 0.000 0.212 45 G HA3 0.057 4.021 3.960 0.007 0.000 0.212 45 G C 0.550 175.441 174.900 -0.015 0.000 1.181 45 G CA -0.210 44.883 45.100 -0.013 0.000 0.803 45 G HN 0.320 nan 8.290 nan 0.000 0.529 52 R N 1.058 121.324 120.500 -0.389 0.000 2.615 52 R HA 0.701 5.045 4.340 0.007 0.000 0.448 52 R C 0.333 176.526 176.300 -0.179 0.000 1.009 52 R CA 0.358 56.287 56.100 -0.285 0.000 1.111 52 R CB -0.883 29.113 30.300 -0.507 0.000 1.461 52 R HN 0.834 nan 8.270 nan 0.000 0.587 53 Q N 1.305 121.033 119.800 -0.121 0.000 2.274 53 Q HA 0.423 4.767 4.340 0.007 0.000 0.280 53 Q C -0.165 175.809 176.000 -0.043 0.000 1.047 53 Q CA 0.108 55.865 55.803 -0.076 0.000 0.907 53 Q CB -0.183 28.527 28.738 -0.047 0.000 1.171 53 Q HN 0.686 nan 8.270 nan 0.000 0.381 54 K N 1.867 122.245 120.400 -0.038 0.000 2.295 54 K HA 0.262 4.587 4.320 0.007 0.000 0.270 54 K C -0.076 176.528 176.600 0.007 0.000 1.011 54 K CA -0.075 56.203 56.287 -0.014 0.000 0.953 54 K CB 1.021 33.513 32.500 -0.014 0.000 0.956 54 K HN 0.774 nan 8.250 nan 0.000 0.477 55 Q N 1.284 121.097 119.800 0.022 0.000 2.294 55 Q HA 0.328 4.673 4.340 0.007 0.000 0.257 55 Q C -0.873 175.159 176.000 0.055 0.000 0.955 55 Q CA -0.550 55.273 55.803 0.035 0.000 0.936 55 Q CB 1.229 29.990 28.738 0.038 0.000 1.188 55 Q HN 0.229 nan 8.270 nan 0.000 0.420 56 V N 3.285 123.233 119.914 0.057 0.000 2.680 56 V HA 0.567 4.692 4.120 0.007 0.000 0.309 56 V C -0.370 175.773 176.094 0.081 0.000 1.052 56 V CA -0.750 61.593 62.300 0.073 0.000 0.908 56 V CB 2.095 33.955 31.823 0.062 0.000 1.001 56 V HN 0.488 nan 8.190 nan 0.000 0.431 57 V N 4.636 124.609 119.914 0.099 0.000 2.914 57 V HA 0.599 4.723 4.120 0.007 0.000 0.314 57 V C -0.618 175.539 176.094 0.106 0.000 1.084 57 V CA -0.622 61.742 62.300 0.106 0.000 0.963 57 V CB 2.347 34.247 31.823 0.129 0.000 1.025 57 V HN 0.678 nan 8.190 nan 0.000 0.432 58 I N 3.870 124.498 120.570 0.097 0.000 2.436 58 I HA 0.500 4.674 4.170 0.007 0.000 0.289 58 I C -1.011 175.169 176.117 0.105 0.000 1.010 58 I CA -0.393 60.958 61.300 0.085 0.000 1.098 58 I CB 1.788 39.817 38.000 0.049 0.000 1.266 58 I HN 0.302 nan 8.210 nan 0.000 0.434 59 L N 4.905 126.207 121.223 0.132 0.000 2.346 59 L HA 0.521 4.866 4.340 0.007 0.000 0.276 59 L C -0.181 176.690 176.870 0.001 0.000 1.006 59 L CA -0.486 54.466 54.840 0.186 0.000 0.817 59 L CB 2.153 44.469 42.059 0.429 0.000 1.272 59 L HN 0.519 nan 8.230 nan 0.000 0.421 60 S N 0.744 116.462 115.700 0.030 0.000 2.489 60 S HA 0.171 4.645 4.470 0.007 0.000 0.291 60 S C 0.560 175.139 174.600 -0.034 0.000 1.151 60 S CA -0.513 57.631 58.200 -0.093 0.000 1.082 60 S CB 2.009 65.234 63.200 0.042 0.000 1.019 60 S HN 0.686 nan 8.310 nan 0.000 0.492 61 Q N 1.842 121.450 119.800 -0.321 0.000 2.172 61 Q HA -0.168 4.176 4.340 0.007 0.000 0.200 61 Q C 0.846 177.066 176.000 0.366 0.000 0.964 61 Q CA 1.920 57.735 55.803 0.020 0.000 0.855 61 Q CB -0.147 28.456 28.738 -0.225 0.000 0.918 61 Q HN 0.893 nan 8.270 nan 0.000 0.444 62 D N -0.837 119.728 120.400 0.274 0.000 2.351 62 D HA -0.098 4.547 4.640 0.007 0.000 0.216 62 D C 1.448 177.870 176.300 0.204 0.000 0.968 62 D CA 0.902 55.089 54.000 0.311 0.000 0.899 62 D CB -0.024 41.154 40.800 0.629 0.000 0.907 62 D HN -0.017 nan 8.370 nan 0.000 0.514 63 S N -0.593 115.205 115.700 0.164 0.000 2.474 63 S HA 0.010 4.484 4.470 0.007 0.000 0.235 63 S C 0.516 174.924 174.600 -0.320 0.000 0.997 63 S CA 0.347 58.493 58.200 -0.089 0.000 0.949 63 S CB -0.239 62.804 63.200 -0.261 0.000 0.766 63 S HN 0.323 nan 8.310 nan 0.000 0.517 64 F N 0.282 120.275 119.950 0.072 0.000 2.668 64 F HA 0.373 4.903 4.527 0.005 0.000 0.297 64 F C 0.168 175.933 175.800 -0.059 0.000 1.124 64 F CA -1.105 56.932 58.000 0.061 0.000 1.353 64 F CB -0.477 38.612 39.000 0.147 0.000 0.992 64 F HN 0.035 nan 8.300 nan 0.000 0.524 65 Y N 1.249 121.431 120.300 -0.198 0.000 2.480 65 Y HA 0.178 4.733 4.550 0.008 0.000 0.338 65 Y C 1.268 177.059 175.900 -0.182 0.000 1.220 65 Y CA -0.416 57.411 58.100 -0.455 0.000 1.430 65 Y CB 0.458 38.235 38.460 -1.138 0.000 1.311 65 Y HN 0.021 nan 8.280 nan 0.000 0.575 66 R N 1.006 121.566 120.500 0.099 0.000 2.707 66 R HA 0.339 4.683 4.340 0.007 0.000 0.270 66 R C -0.830 175.541 176.300 0.118 0.000 1.083 66 R CA -0.684 55.480 56.100 0.108 0.000 1.182 66 R CB 0.385 30.746 30.300 0.102 0.000 1.084 66 R HN 0.517 nan 8.270 nan 0.000 0.528 67 V N 1.180 121.146 119.914 0.086 0.000 2.389 67 V HA 0.246 4.371 4.120 0.007 0.000 0.264 67 V C 0.426 176.528 176.094 0.014 0.000 1.049 67 V CA -0.619 61.720 62.300 0.065 0.000 0.932 67 V CB -0.094 31.754 31.823 0.042 0.000 1.011 67 V HN 0.466 nan 8.190 nan 0.000 0.475 68 L N 4.849 126.056 121.223 -0.026 0.000 2.479 68 L HA 0.351 4.696 4.340 0.007 0.000 0.270 68 L C 1.331 178.152 176.870 -0.081 0.000 1.236 68 L CA 0.314 55.080 54.840 -0.124 0.000 0.823 68 L CB 0.250 42.154 42.059 -0.260 0.000 1.098 68 L HN 0.922 nan 8.230 nan 0.000 0.500 69 T N -2.745 111.756 114.554 -0.088 0.000 2.897 69 T HA 0.432 4.786 4.350 0.007 0.000 0.278 69 T C 1.206 175.870 174.700 -0.060 0.000 0.981 69 T CA -0.201 61.868 62.100 -0.051 0.000 0.973 69 T CB 1.229 70.079 68.868 -0.030 0.000 1.092 69 T HN 0.713 nan 8.240 nan 0.000 0.543 70 S N 0.346 116.023 115.700 -0.038 0.000 2.359 70 S HA -0.080 4.394 4.470 0.007 0.000 0.223 70 S C 2.339 176.918 174.600 -0.035 0.000 1.039 70 S CA 2.526 60.707 58.200 -0.032 0.000 1.042 70 S CB -1.811 61.377 63.200 -0.020 0.000 0.915 70 S HN 1.127 nan 8.310 nan 0.000 0.439 71 E N 0.883 121.067 120.200 -0.027 0.000 2.058 71 E HA -0.272 4.082 4.350 0.007 0.000 0.194 71 E C 1.994 178.575 176.600 -0.031 0.000 0.997 71 E CA 1.769 58.159 56.400 -0.017 0.000 0.801 71 E CB -1.128 28.570 29.700 -0.004 0.000 0.746 71 E HN 0.906 nan 8.360 nan 0.000 0.450 72 Q N -0.478 119.279 119.800 -0.071 0.000 2.050 72 Q HA -0.107 4.237 4.340 0.007 0.000 0.202 72 Q C 2.837 178.672 176.000 -0.274 0.000 0.980 72 Q CA 2.384 58.081 55.803 -0.176 0.000 0.840 72 Q CB -0.369 28.180 28.738 -0.315 0.000 0.898 72 Q HN 0.589 nan 8.270 nan 0.000 0.424 73 K N 0.968 121.253 120.400 -0.193 0.000 2.097 73 K HA -0.040 4.284 4.320 0.007 0.000 0.206 73 K C 2.088 178.658 176.600 -0.049 0.000 1.049 73 K CA 1.425 57.640 56.287 -0.121 0.000 0.933 73 K CB -1.185 31.281 32.500 -0.056 0.000 0.717 73 K HN 0.355 nan 8.250 nan 0.000 0.442 74 A N 1.645 124.446 122.820 -0.032 0.000 1.851 74 A HA -0.208 4.117 4.320 0.007 0.000 0.216 74 A C 2.392 179.987 177.584 0.018 0.000 1.195 74 A CA 2.125 54.164 52.037 0.003 0.000 0.622 74 A CB -0.388 18.615 19.000 0.005 0.000 0.831 74 A HN 0.606 nan 8.150 nan 0.000 0.444 75 K N -0.257 120.153 120.400 0.016 0.000 2.147 75 K HA -0.032 4.293 4.320 0.007 0.000 0.205 75 K C 2.216 178.851 176.600 0.059 0.000 1.049 75 K CA 0.962 57.284 56.287 0.057 0.000 0.936 75 K CB -0.318 32.236 32.500 0.090 0.000 0.722 75 K HN 0.465 nan 8.250 nan 0.000 0.446 76 A N 1.527 124.327 122.820 -0.033 0.000 1.902 76 A HA -0.129 4.196 4.320 0.007 0.000 0.217 76 A C 2.095 179.659 177.584 -0.032 0.000 1.181 76 A CA 1.197 53.166 52.037 -0.114 0.000 0.623 76 A CB -0.618 18.145 19.000 -0.394 0.000 0.818 76 A HN 0.165 nan 8.150 nan 0.000 0.443 77 L N -0.753 120.514 121.223 0.073 0.000 2.191 77 L HA -0.186 4.158 4.340 0.007 0.000 0.212 77 L C 3.001 179.953 176.870 0.137 0.000 1.103 77 L CA 1.637 56.581 54.840 0.172 0.000 0.769 77 L CB -0.412 41.722 42.059 0.126 0.000 0.908 77 L HN 0.516 nan 8.230 nan 0.000 0.438 78 K N -0.077 120.389 120.400 0.109 0.000 2.426 78 K HA 0.293 4.617 4.320 0.007 0.000 0.193 78 K C 1.410 178.093 176.600 0.138 0.000 1.028 78 K CA 0.677 57.028 56.287 0.107 0.000 1.047 78 K CB -0.405 32.148 32.500 0.088 0.000 0.821 78 K HN 0.473 nan 8.250 nan 0.000 0.513 79 G N 0.542 109.444 108.800 0.169 0.000 2.137 79 G HA2 -0.279 3.685 3.960 0.007 0.000 0.237 79 G HA3 -0.279 3.685 3.960 0.007 0.000 0.237 79 G C 0.499 175.586 174.900 0.311 0.000 1.002 79 G CA 0.427 45.665 45.100 0.229 0.000 0.702 79 G HN 0.602 nan 8.290 nan 0.000 0.515 80 Q N -1.219 118.745 119.800 0.274 0.000 2.188 80 Q HA 0.461 4.805 4.340 0.007 0.000 0.212 80 Q C 0.071 176.195 176.000 0.206 0.000 0.846 80 Q CA -0.322 55.705 55.803 0.374 0.000 0.989 80 Q CB 0.747 29.617 28.738 0.220 0.000 1.114 80 Q HN 0.510 nan 8.270 nan 0.000 0.488 81 F N 1.100 120.922 119.950 -0.213 0.000 2.492 81 F HA 0.409 4.940 4.527 0.007 0.000 0.327 81 F C -0.268 174.841 175.800 -1.151 0.000 1.079 81 F CA -1.248 56.338 58.000 -0.690 0.000 0.967 81 F CB 1.209 39.740 39.000 -0.782 0.000 1.169 81 F HN -0.154 nan 8.300 nan 0.000 0.472 82 N N 4.852 122.305 118.700 -2.079 0.000 2.500 82 N HA 0.129 4.873 4.740 0.007 0.000 0.236 82 N C -0.487 174.500 175.510 -0.873 0.000 1.022 82 N CA 0.006 52.154 53.050 -1.502 0.000 0.935 82 N CB -0.076 37.662 38.487 -1.248 0.000 1.147 82 N HN 0.519 nan 8.380 nan 0.000 0.512 83 F N 0.948 120.811 119.950 -0.145 0.000 2.660 83 F HA 0.245 4.776 4.527 0.007 0.000 0.302 83 F C 0.611 176.547 175.800 0.226 0.000 1.103 83 F CA -0.216 57.843 58.000 0.097 0.000 1.340 83 F CB 0.557 39.574 39.000 0.029 0.000 1.048 83 F HN 0.371 nan 8.300 nan 0.000 0.551 84 D N -2.568 118.008 120.400 0.294 0.000 2.431 84 D HA 0.038 4.682 4.640 0.007 0.000 0.213 84 D C 0.066 176.477 176.300 0.185 0.000 1.130 84 D CA 0.102 54.299 54.000 0.328 0.000 0.834 84 D CB -0.011 40.974 40.800 0.308 0.000 0.985 84 D HN 0.179 nan 8.370 nan 0.000 0.504 85 H N -0.206 118.844 119.070 -0.033 0.000 2.473 85 H HA 0.219 4.779 4.556 0.007 0.000 0.327 85 H C -1.631 173.518 175.328 -0.297 0.000 1.105 85 H CA -1.888 53.968 56.048 -0.320 0.000 1.280 85 H CB 1.717 31.295 29.762 -0.307 0.000 1.450 85 H HN -0.248 nan 8.280 nan 0.000 0.492 86 P HA -0.239 nan 4.420 nan 0.000 0.218 86 P C 0.709 178.000 177.300 -0.015 0.000 1.154 86 P CA 1.582 64.352 63.100 -0.550 0.000 0.872 86 P CB 0.276 31.409 31.700 -0.946 0.000 0.790 87 D N -1.230 119.270 120.400 0.166 0.000 2.309 87 D HA -0.084 4.561 4.640 0.007 0.000 0.212 87 D C 1.827 178.222 176.300 0.158 0.000 0.968 87 D CA 1.160 55.273 54.000 0.188 0.000 0.882 87 D CB -0.547 40.349 40.800 0.161 0.000 0.918 87 D HN 0.140 nan 8.370 nan 0.000 0.503 88 A N -0.219 122.706 122.820 0.175 0.000 2.121 88 A HA -0.020 4.304 4.320 0.007 0.000 0.218 88 A C 0.626 178.180 177.584 -0.051 0.000 1.154 88 A CA 0.532 52.648 52.037 0.132 0.000 0.679 88 A CB -0.235 18.871 19.000 0.176 0.000 0.795 88 A HN 0.039 nan 8.150 nan 0.000 0.458 89 F N -1.180 118.783 119.950 0.021 0.000 2.497 89 F HA 0.403 4.934 4.527 0.006 0.000 0.331 89 F C 0.430 176.241 175.800 0.018 0.000 1.060 89 F CA -1.419 56.546 58.000 -0.058 0.000 0.989 89 F CB 0.798 39.711 39.000 -0.145 0.000 1.245 89 F HN -0.086 nan 8.300 nan 0.000 0.486 90 D N 1.447 121.993 120.400 0.244 0.000 2.639 90 D HA 0.001 4.645 4.640 0.007 0.000 0.233 90 D C 0.973 177.342 176.300 0.116 0.000 1.161 90 D CA 0.209 54.312 54.000 0.170 0.000 1.003 90 D CB -0.330 40.586 40.800 0.193 0.000 1.034 90 D HN 0.528 nan 8.370 nan 0.000 0.514 91 N N 1.381 120.133 118.700 0.086 0.000 2.272 91 N HA -0.261 4.483 4.740 0.007 0.000 0.185 91 N C 1.508 176.992 175.510 -0.043 0.000 1.014 91 N CA 1.636 54.686 53.050 0.001 0.000 0.870 91 N CB 0.485 38.983 38.487 0.018 0.000 0.975 91 N HN 0.550 nan 8.380 nan 0.000 0.433 92 E N 1.402 121.599 120.200 -0.004 0.000 2.047 92 E HA -0.149 4.205 4.350 0.007 0.000 0.191 92 E C 1.944 178.527 176.600 -0.029 0.000 0.987 92 E CA 1.147 57.536 56.400 -0.018 0.000 0.799 92 E CB -0.873 28.832 29.700 0.008 0.000 0.752 92 E HN 0.292 nan 8.360 nan 0.000 0.449 93 L N 0.217 121.447 121.223 0.013 0.000 2.093 93 L HA 0.020 4.364 4.340 0.007 0.000 0.208 93 L C 2.458 179.268 176.870 -0.099 0.000 1.085 93 L CA 1.580 56.446 54.840 0.044 0.000 0.755 93 L CB -0.306 41.870 42.059 0.194 0.000 0.904 93 L HN 0.443 nan 8.230 nan 0.000 0.435 94 I N -1.280 119.128 120.570 -0.271 0.000 2.179 94 I HA -0.322 3.852 4.170 0.007 0.000 0.242 94 I C 2.502 178.364 176.117 -0.426 0.000 1.088 94 I CA 1.309 62.244 61.300 -0.609 0.000 1.357 94 I CB -0.373 37.303 38.000 -0.539 0.000 1.051 94 I HN 0.286 nan 8.210 nan 0.000 0.409 95 L N 1.010 122.063 121.223 -0.283 0.000 1.989 95 L HA -0.283 4.061 4.340 0.007 0.000 0.211 95 L C 2.758 179.510 176.870 -0.198 0.000 1.071 95 L CA 1.791 56.482 54.840 -0.248 0.000 0.749 95 L CB -0.413 41.538 42.059 -0.180 0.000 0.890 95 L HN 0.266 nan 8.230 nan 0.000 0.431 96 K N -0.906 119.412 120.400 -0.136 0.000 2.032 96 K HA -0.205 4.119 4.320 0.007 0.000 0.209 96 K C 1.845 178.398 176.600 -0.079 0.000 1.048 96 K CA 2.194 58.430 56.287 -0.086 0.000 0.927 96 K CB -0.125 32.350 32.500 -0.041 0.000 0.712 96 K HN 0.319 nan 8.250 nan 0.000 0.441 97 T N 1.936 116.441 114.554 -0.081 0.000 2.708 97 T HA -0.130 4.224 4.350 0.007 0.000 0.266 97 T C 1.734 176.387 174.700 -0.077 0.000 1.037 97 T CA 1.041 63.122 62.100 -0.031 0.000 1.146 97 T CB -0.133 68.767 68.868 0.053 0.000 0.865 97 T HN 0.068 nan 8.240 nan 0.000 0.435 98 L N 1.065 122.174 121.223 -0.190 0.000 2.083 98 L HA 0.027 4.371 4.340 0.007 0.000 0.209 98 L C 2.303 179.086 176.870 -0.146 0.000 1.083 98 L CA 1.592 56.309 54.840 -0.205 0.000 0.752 98 L CB -0.695 41.132 42.059 -0.386 0.000 0.899 98 L HN 0.199 nan 8.230 nan 0.000 0.433 99 K N -0.630 119.683 120.400 -0.144 0.000 2.057 99 K HA -0.157 4.167 4.320 0.007 0.000 0.206 99 K C 1.918 178.481 176.600 -0.062 0.000 1.050 99 K CA 1.351 57.572 56.287 -0.109 0.000 0.935 99 K CB -0.029 32.407 32.500 -0.106 0.000 0.715 99 K HN 0.426 nan 8.250 nan 0.000 0.439 100 E N 0.665 120.838 120.200 -0.045 0.000 2.106 100 E HA -0.151 4.204 4.350 0.007 0.000 0.192 100 E C 1.988 178.586 176.600 -0.002 0.000 0.984 100 E CA 0.960 57.349 56.400 -0.018 0.000 0.806 100 E CB -0.078 29.617 29.700 -0.008 0.000 0.750 100 E HN 0.301 nan 8.360 nan 0.000 0.458 101 I N 0.976 121.547 120.570 0.001 0.000 2.394 101 I HA -0.197 3.978 4.170 0.007 0.000 0.251 101 I C 2.279 178.410 176.117 0.024 0.000 1.136 101 I CA 0.906 62.222 61.300 0.028 0.000 1.425 101 I CB -0.349 37.680 38.000 0.047 0.000 1.079 101 I HN 0.067 nan 8.210 nan 0.000 0.425 102 T N 0.555 115.107 114.554 -0.004 0.000 2.833 102 T HA -0.164 4.191 4.350 0.007 0.000 0.269 102 T C 1.502 176.205 174.700 0.005 0.000 1.054 102 T CA 1.294 63.389 62.100 -0.008 0.000 1.135 102 T CB -0.228 68.611 68.868 -0.049 0.000 0.869 102 T HN 0.453 nan 8.240 nan 0.000 0.466 103 E N -0.047 120.153 120.200 0.001 0.000 2.502 103 E HA 0.266 4.621 4.350 0.007 0.000 0.194 103 E C 1.524 178.137 176.600 0.022 0.000 1.062 103 E CA 0.238 56.642 56.400 0.007 0.000 0.867 103 E CB 0.118 29.817 29.700 -0.002 0.000 0.888 103 E HN 0.504 nan 8.360 nan 0.000 0.510 104 G N 1.961 110.781 108.800 0.033 0.000 2.176 104 G HA2 -0.301 3.664 3.960 0.007 0.000 0.253 104 G HA3 -0.301 3.664 3.960 0.007 0.000 0.253 104 G C 0.159 175.088 174.900 0.049 0.000 0.979 104 G CA 0.076 45.204 45.100 0.047 0.000 0.641 104 G HN 0.180 nan 8.290 nan 0.000 0.530 105 K N 0.762 121.183 120.400 0.035 0.000 2.168 105 K HA 0.524 4.848 4.320 0.007 0.000 0.258 105 K C 0.783 177.402 176.600 0.032 0.000 1.010 105 K CA 0.376 56.681 56.287 0.031 0.000 0.929 105 K CB 0.811 33.321 32.500 0.016 0.000 0.998 105 K HN 0.288 nan 8.250 nan 0.000 0.479 106 T N -1.215 113.348 114.554 0.016 0.000 2.907 106 T HA 0.519 4.873 4.350 0.007 0.000 0.284 106 T C -0.173 174.491 174.700 -0.060 0.000 1.004 106 T CA -0.788 61.293 62.100 -0.032 0.000 1.063 106 T CB 0.913 69.724 68.868 -0.096 0.000 0.992 106 T HN 0.409 nan 8.240 nan 0.000 0.483 107 V N 0.882 120.752 119.914 -0.073 0.000 3.158 107 V HA 0.723 4.847 4.120 0.007 0.000 0.311 107 V C -1.217 174.847 176.094 -0.049 0.000 1.181 107 V CA -1.209 61.069 62.300 -0.036 0.000 1.054 107 V CB 2.029 33.869 31.823 0.028 0.000 1.085 107 V HN 0.828 nan 8.190 nan 0.000 0.446 108 Q N 1.355 121.149 119.800 -0.009 0.000 2.271 108 Q HA 0.669 5.013 4.340 0.007 0.000 0.258 108 Q C -1.094 174.924 176.000 0.030 0.000 0.936 108 Q CA -0.186 55.612 55.803 -0.009 0.000 0.909 108 Q CB 2.052 30.785 28.738 -0.007 0.000 1.253 108 Q HN 0.802 nan 8.270 nan 0.000 0.440 109 I N 5.077 125.647 120.570 0.000 0.000 2.447 109 I HA 0.303 4.477 4.170 0.007 0.000 0.287 109 I C -2.142 173.903 176.117 -0.120 0.000 1.023 109 I CA -2.159 59.111 61.300 -0.051 0.000 1.083 109 I CB 2.576 40.573 38.000 -0.006 0.000 1.245 109 I HN 0.300 nan 8.210 nan 0.000 0.434 110 P HA 0.111 nan 4.420 nan 0.000 0.271 110 P C -0.879 176.344 177.300 -0.129 0.000 1.244 110 P CA -0.121 62.894 63.100 -0.141 0.000 0.793 110 P CB 1.183 32.802 31.700 -0.135 0.000 0.984 111 V N 1.388 121.270 119.914 -0.054 0.000 2.540 111 V HA 0.270 4.394 4.120 0.007 0.000 0.302 111 V C -0.566 175.542 176.094 0.023 0.000 1.035 111 V CA -0.586 61.707 62.300 -0.011 0.000 0.873 111 V CB 1.153 32.969 31.823 -0.011 0.000 0.992 111 V HN 0.474 nan 8.190 nan 0.000 0.428 112 Y N 3.182 123.412 120.300 -0.116 0.000 2.341 112 Y HA 0.476 5.030 4.550 0.007 0.000 0.337 112 Y C -0.015 175.723 175.900 -0.271 0.000 1.014 112 Y CA -0.763 57.199 58.100 -0.229 0.000 1.111 112 Y CB 1.475 39.739 38.460 -0.327 0.000 1.194 112 Y HN 0.723 nan 8.280 nan 0.000 0.462 113 D N 5.369 125.287 120.400 -0.804 0.000 2.313 113 D HA 0.065 4.709 4.640 0.007 0.000 0.239 113 D C 0.054 175.836 176.300 -0.865 0.000 1.142 113 D CA 0.026 53.677 54.000 -0.582 0.000 0.847 113 D CB 0.547 41.099 40.800 -0.413 0.000 1.082 113 D HN 0.628 nan 8.370 nan 0.000 0.480 114 F N 2.336 122.041 119.950 -0.407 0.000 2.558 114 F HA -0.077 4.454 4.527 0.007 0.000 0.298 114 F C 2.248 177.782 175.800 -0.444 0.000 1.119 114 F CA 0.087 57.882 58.000 -0.342 0.000 1.451 114 F CB 0.148 39.069 39.000 -0.132 0.000 1.091 114 F HN 0.303 nan 8.300 nan 0.000 0.563 115 V N -0.912 118.864 119.914 -0.231 0.000 2.488 115 V HA -0.157 3.967 4.120 0.007 0.000 0.246 115 V C 1.939 177.749 176.094 -0.475 0.000 1.046 115 V CA 1.846 63.978 62.300 -0.279 0.000 1.053 115 V CB -0.673 31.053 31.823 -0.162 0.000 0.679 115 V HN 0.441 nan 8.190 nan 0.000 0.458 116 S N -1.954 113.451 115.700 -0.491 0.000 2.578 116 S HA 0.068 4.542 4.470 0.007 0.000 0.231 116 S C 0.589 174.913 174.600 -0.459 0.000 0.994 116 S CA -0.309 57.631 58.200 -0.433 0.000 0.956 116 S CB -0.290 62.749 63.200 -0.268 0.000 0.870 116 S HN 0.652 nan 8.310 nan 0.000 0.494 117 H N 0.783 119.597 119.070 -0.427 0.000 2.655 117 H HA -0.118 4.442 4.556 0.007 0.000 0.313 117 H C -0.471 174.548 175.328 -0.515 0.000 1.141 117 H CA 1.042 56.787 56.048 -0.505 0.000 1.138 117 H CB -2.357 27.298 29.762 -0.178 0.000 1.446 117 H HN 0.515 nan 8.280 nan 0.000 0.415 118 S N -0.281 114.996 115.700 -0.705 0.000 2.599 118 S HA 0.580 5.054 4.470 0.007 0.000 0.287 118 S C 0.365 174.694 174.600 -0.452 0.000 1.105 118 S CA -1.103 56.852 58.200 -0.410 0.000 0.899 118 S CB 3.102 66.152 63.200 -0.251 0.000 1.100 118 S HN 0.404 nan 8.310 nan 0.000 0.482 119 R N 1.609 122.032 120.500 -0.129 0.000 2.207 119 R HA 0.325 4.669 4.340 0.007 0.000 0.334 119 R C -0.248 176.010 176.300 -0.069 0.000 1.013 119 R CA -0.456 55.628 56.100 -0.027 0.000 0.858 119 R CB 0.305 30.645 30.300 0.068 0.000 1.094 119 R HN 0.324 nan 8.270 nan 0.000 0.457 120 K N 2.708 123.058 120.400 -0.083 0.000 2.188 120 K HA 0.019 4.343 4.320 0.007 0.000 0.246 120 K C 1.246 177.821 176.600 -0.041 0.000 1.026 120 K CA 0.766 57.012 56.287 -0.069 0.000 0.871 120 K CB 0.510 32.971 32.500 -0.065 0.000 1.042 120 K HN 0.796 nan 8.250 nan 0.000 0.509 121 E N 0.796 120.974 120.200 -0.035 0.000 2.170 121 E HA -0.105 4.249 4.350 0.007 0.000 0.191 121 E C 0.763 177.351 176.600 -0.020 0.000 0.981 121 E CA 0.797 57.183 56.400 -0.024 0.000 0.830 121 E CB -0.253 29.434 29.700 -0.022 0.000 0.775 121 E HN 0.639 nan 8.360 nan 0.000 0.470 122 E N 0.589 120.776 120.200 -0.022 0.000 2.452 122 E HA 0.094 4.448 4.350 0.007 0.000 0.261 122 E C -0.926 175.663 176.600 -0.018 0.000 0.987 122 E CA 0.455 56.845 56.400 -0.017 0.000 0.926 122 E CB 0.332 30.022 29.700 -0.016 0.000 0.934 122 E HN 0.240 nan 8.360 nan 0.000 0.452 123 T N 4.290 118.836 114.554 -0.015 0.000 2.890 123 T HA 0.264 4.618 4.350 0.007 0.000 0.295 123 T C -0.695 173.995 174.700 -0.015 0.000 0.993 123 T CA -0.648 61.440 62.100 -0.019 0.000 0.979 123 T CB 1.264 70.122 68.868 -0.017 0.000 0.967 123 T HN 0.277 nan 8.240 nan 0.000 0.441 124 V N 3.699 123.604 119.914 -0.016 0.000 2.649 124 V HA 0.323 4.447 4.120 0.007 0.000 0.292 124 V C 0.827 176.907 176.094 -0.023 0.000 1.055 124 V CA -0.355 61.942 62.300 -0.005 0.000 1.023 124 V CB 1.321 33.150 31.823 0.010 0.000 0.992 124 V HN 0.892 nan 8.190 nan 0.000 0.480 125 T N 4.350 118.880 114.554 -0.039 0.000 2.806 125 T HA 0.518 4.872 4.350 0.007 0.000 0.290 125 T C -0.324 174.287 174.700 -0.149 0.000 0.966 125 T CA -0.245 61.769 62.100 -0.144 0.000 1.060 125 T CB 1.259 69.981 68.868 -0.243 0.000 0.927 125 T HN 0.408 nan 8.240 nan 0.000 0.485 126 V N 4.598 124.404 119.914 -0.180 0.000 2.444 126 V HA 0.406 4.530 4.120 0.007 0.000 0.294 126 V C -1.067 174.955 176.094 -0.120 0.000 1.022 126 V CA -1.038 61.233 62.300 -0.049 0.000 0.850 126 V CB 0.724 32.580 31.823 0.055 0.000 0.992 126 V HN 0.774 nan 8.190 nan 0.000 0.426 127 Y N 4.484 124.820 120.300 0.060 0.000 2.376 127 Y HA 0.548 5.101 4.550 0.005 0.000 0.325 127 Y C -1.816 174.120 175.900 0.060 0.000 1.199 127 Y CA -2.857 55.275 58.100 0.054 0.000 1.206 127 Y CB 0.287 38.774 38.460 0.045 0.000 1.229 127 Y HN 0.451 nan 8.280 nan 0.000 0.480 128 P HA 0.253 nan 4.420 nan 0.000 0.267 128 P C -1.023 176.361 177.300 0.140 0.000 1.201 128 P CA 0.164 63.351 63.100 0.144 0.000 0.775 128 P CB 0.601 32.372 31.700 0.118 0.000 0.854 129 A N 1.205 124.097 122.820 0.121 0.000 2.569 129 A HA 0.364 4.688 4.320 0.007 0.000 0.290 129 A C 0.762 178.409 177.584 0.105 0.000 1.136 129 A CA -0.512 51.590 52.037 0.107 0.000 0.710 129 A CB 0.720 19.787 19.000 0.111 0.000 1.303 129 A HN 0.461 nan 8.150 nan 0.000 0.413 130 D N -0.672 119.781 120.400 0.089 0.000 2.144 130 D HA -0.017 4.628 4.640 0.007 0.000 0.199 130 D C 0.238 176.623 176.300 0.141 0.000 0.984 130 D CA 1.889 55.943 54.000 0.089 0.000 0.834 130 D CB 0.183 41.013 40.800 0.050 0.000 0.955 130 D HN 0.209 nan 8.370 nan 0.000 0.465 131 V N 0.725 120.726 119.914 0.145 0.000 2.709 131 V HA 0.318 4.443 4.120 0.007 0.000 0.308 131 V C -0.313 175.880 176.094 0.165 0.000 1.062 131 V CA -0.742 61.678 62.300 0.200 0.000 0.901 131 V CB 2.983 34.916 31.823 0.184 0.000 1.003 131 V HN -0.271 nan 8.190 nan 0.000 0.425 132 V N 5.734 125.751 119.914 0.171 0.000 2.443 132 V HA 0.486 4.610 4.120 0.007 0.000 0.293 132 V C -0.583 175.600 176.094 0.147 0.000 1.021 132 V CA -0.416 61.976 62.300 0.154 0.000 0.848 132 V CB 1.642 33.558 31.823 0.155 0.000 0.998 132 V HN 0.651 nan 8.190 nan 0.000 0.424 133 L N 5.524 126.827 121.223 0.133 0.000 2.264 133 L HA 0.551 4.895 4.340 0.007 0.000 0.289 133 L C -0.716 176.237 176.870 0.139 0.000 1.044 133 L CA -0.129 54.769 54.840 0.096 0.000 0.807 133 L CB 1.207 43.303 42.059 0.061 0.000 1.192 133 L HN 0.603 nan 8.230 nan 0.000 0.425 134 F N 3.705 123.617 119.950 -0.064 0.000 2.449 134 F HA 0.533 5.066 4.527 0.009 0.000 0.342 134 F C -0.259 175.474 175.800 -0.112 0.000 1.127 134 F CA -0.539 57.445 58.000 -0.028 0.000 0.975 134 F CB 1.200 40.237 39.000 0.063 0.000 1.146 134 F HN 0.527 nan 8.300 nan 0.000 0.444 135 E N 4.238 124.077 120.200 -0.602 0.000 2.238 135 E HA 0.874 5.228 4.350 0.007 0.000 0.267 135 E C -0.827 175.437 176.600 -0.560 0.000 0.887 135 E CA -1.008 55.113 56.400 -0.464 0.000 0.769 135 E CB 1.878 31.424 29.700 -0.257 0.000 1.187 135 E HN 0.876 nan 8.360 nan 0.000 0.416 136 G N 1.354 109.915 108.800 -0.399 0.000 2.556 136 G HA2 0.308 4.272 3.960 0.007 0.000 0.294 136 G HA3 0.308 4.272 3.960 0.007 0.000 0.294 136 G C 0.318 175.081 174.900 -0.229 0.000 1.516 136 G CA -0.461 44.464 45.100 -0.291 0.000 0.824 136 G HN 0.800 nan 8.290 nan 0.000 0.535 137 I N -1.329 119.173 120.570 -0.113 0.000 2.567 137 I HA 0.104 4.278 4.170 0.007 0.000 0.257 137 I C 0.919 177.002 176.117 -0.057 0.000 1.184 137 I CA 1.018 62.298 61.300 -0.034 0.000 1.451 137 I CB -0.155 37.920 38.000 0.125 0.000 1.089 137 I HN 0.179 nan 8.210 nan 0.000 0.441 138 L N 1.024 122.133 121.223 -0.191 0.000 3.202 138 L HA 0.472 4.816 4.340 0.007 0.000 0.278 138 L C 2.050 178.876 176.870 -0.073 0.000 1.268 138 L CA 0.033 54.786 54.840 -0.145 0.000 1.034 138 L CB 0.014 41.874 42.059 -0.332 0.000 1.407 138 L HN 0.163 nan 8.230 nan 0.000 0.581 139 A N -0.539 122.215 122.820 -0.109 0.000 1.986 139 A HA -0.177 4.147 4.320 0.007 0.000 0.220 139 A C 1.567 179.402 177.584 0.418 0.000 1.171 139 A CA 1.835 53.959 52.037 0.145 0.000 0.640 139 A CB -0.501 18.503 19.000 0.007 0.000 0.811 139 A HN 0.308 nan 8.150 nan 0.000 0.451 140 F N -2.900 117.222 119.950 0.287 0.000 2.727 140 F HA 0.198 4.729 4.527 0.006 0.000 0.302 140 F C 1.575 177.452 175.800 0.129 0.000 1.097 140 F CA -1.125 57.017 58.000 0.237 0.000 1.330 140 F CB -1.258 37.918 39.000 0.293 0.000 1.084 140 F HN 0.382 nan 8.300 nan 0.000 0.578 141 Y N 1.303 121.707 120.300 0.174 0.000 2.070 141 Y HA -0.184 4.370 4.550 0.007 0.000 0.280 141 Y C 1.741 177.641 175.900 0.001 0.000 1.148 141 Y CA 1.362 59.511 58.100 0.081 0.000 1.125 141 Y CB -0.549 37.916 38.460 0.009 0.000 0.975 141 Y HN -0.042 nan 8.280 nan 0.000 0.492 142 S N 1.157 116.825 115.700 -0.053 0.000 2.528 142 S HA -0.011 4.464 4.470 0.007 0.000 0.277 142 S C 1.092 175.556 174.600 -0.226 0.000 1.297 142 S CA -0.400 57.689 58.200 -0.185 0.000 1.052 142 S CB 0.916 64.061 63.200 -0.093 0.000 0.917 142 S HN 0.618 nan 8.310 nan 0.000 0.492 143 Q N 3.505 123.140 119.800 -0.276 0.000 2.119 143 Q HA -0.130 4.214 4.340 0.007 0.000 0.201 143 Q C 1.412 177.260 176.000 -0.252 0.000 0.972 143 Q CA 1.676 57.306 55.803 -0.289 0.000 0.847 143 Q CB -0.193 28.386 28.738 -0.265 0.000 0.903 143 Q HN 0.925 nan 8.270 nan 0.000 0.433 144 E N -0.342 119.728 120.200 -0.217 0.000 2.110 144 E HA -0.143 4.211 4.350 0.007 0.000 0.193 144 E C 2.136 178.567 176.600 -0.282 0.000 0.988 144 E CA 1.356 57.627 56.400 -0.213 0.000 0.804 144 E CB 0.151 29.746 29.700 -0.174 0.000 0.745 144 E HN 0.192 nan 8.360 nan 0.000 0.458 145 V N 0.992 120.719 119.914 -0.311 0.000 2.255 145 V HA -0.232 3.892 4.120 0.007 0.000 0.243 145 V C 2.440 178.144 176.094 -0.649 0.000 1.038 145 V CA 1.642 63.663 62.300 -0.464 0.000 1.008 145 V CB -0.516 31.087 31.823 -0.367 0.000 0.645 145 V HN 0.208 nan 8.190 nan 0.000 0.449 146 R N 0.117 120.376 120.500 -0.401 0.000 2.140 146 R HA -0.264 4.081 4.340 0.007 0.000 0.250 146 R C 1.907 177.997 176.300 -0.350 0.000 1.150 146 R CA 2.339 58.265 56.100 -0.291 0.000 0.966 146 R CB -0.417 29.738 30.300 -0.243 0.000 0.869 146 R HN 0.550 nan 8.270 nan 0.000 0.445 147 D N 0.048 120.246 120.400 -0.336 0.000 2.269 147 D HA -0.110 4.534 4.640 0.007 0.000 0.208 147 D C 1.630 177.768 176.300 -0.269 0.000 0.963 147 D CA 0.550 54.398 54.000 -0.253 0.000 0.864 147 D CB -0.014 40.662 40.800 -0.207 0.000 0.936 147 D HN 0.159 nan 8.370 nan 0.000 0.505 148 L N 0.064 121.033 121.223 -0.424 0.000 2.275 148 L HA -0.012 4.332 4.340 0.007 0.000 0.215 148 L C 0.175 176.876 176.870 -0.281 0.000 1.119 148 L CA 0.668 55.273 54.840 -0.391 0.000 0.790 148 L CB -0.450 41.297 42.059 -0.519 0.000 0.919 148 L HN -0.135 nan 8.230 nan 0.000 0.443 149 F N -0.452 119.410 119.950 -0.147 0.000 2.438 149 F HA 0.192 4.723 4.527 0.007 0.000 0.356 149 F C 1.619 177.293 175.800 -0.209 0.000 1.099 149 F CA -0.523 57.380 58.000 -0.162 0.000 1.185 149 F CB 0.197 39.143 39.000 -0.089 0.000 1.115 149 F HN 0.020 nan 8.300 nan 0.000 0.526 150 Q N 2.274 121.983 119.800 -0.152 0.000 2.451 150 Q HA 0.141 4.486 4.340 0.007 0.000 0.206 150 Q C 0.146 176.072 176.000 -0.123 0.000 0.947 150 Q CA 0.563 56.223 55.803 -0.238 0.000 0.937 150 Q CB 0.551 28.951 28.738 -0.564 0.000 1.025 150 Q HN 0.688 nan 8.270 nan 0.000 0.511 151 M N 0.361 119.899 119.600 -0.104 0.000 2.413 151 M HA 0.340 4.825 4.480 0.007 0.000 0.287 151 M C -2.075 174.223 176.300 -0.004 0.000 1.186 151 M CA -0.427 54.888 55.300 0.025 0.000 0.927 151 M CB 2.065 34.766 32.600 0.169 0.000 1.715 151 M HN -0.280 nan 8.290 nan 0.000 0.478 152 K N 5.225 125.618 120.400 -0.011 0.000 2.471 152 K HA 0.681 5.005 4.320 0.007 0.000 0.252 152 K C -1.724 174.958 176.600 0.137 0.000 0.938 152 K CA -0.652 55.617 56.287 -0.030 0.000 0.796 152 K CB 2.347 34.563 32.500 -0.474 0.000 1.161 152 K HN 0.626 nan 8.250 nan 0.000 0.425 153 L N 3.017 124.432 121.223 0.320 0.000 2.346 153 L HA 0.567 4.912 4.340 0.007 0.000 0.276 153 L C -0.875 176.238 176.870 0.406 0.000 1.006 153 L CA -0.994 54.015 54.840 0.282 0.000 0.817 153 L CB 1.075 43.222 42.059 0.146 0.000 1.272 153 L HN 0.514 nan 8.230 nan 0.000 0.421 154 F N 2.818 122.904 119.950 0.227 0.000 2.449 154 F HA 0.519 5.050 4.527 0.007 0.000 0.342 154 F C -0.287 175.581 175.800 0.113 0.000 1.127 154 F CA -0.682 57.434 58.000 0.193 0.000 0.975 154 F CB 1.554 40.694 39.000 0.234 0.000 1.146 154 F HN 0.052 nan 8.300 nan 0.000 0.444 155 V N 4.973 124.690 119.914 -0.328 0.000 2.408 155 V HA 0.140 4.265 4.120 0.007 0.000 0.267 155 V C -0.543 175.489 176.094 -0.104 0.000 1.047 155 V CA -0.326 61.879 62.300 -0.159 0.000 0.937 155 V CB 0.979 32.687 31.823 -0.192 0.000 0.999 155 V HN 0.598 nan 8.190 nan 0.000 0.472 156 D N 3.755 124.230 120.400 0.125 0.000 2.477 156 D HA 0.329 4.973 4.640 0.007 0.000 0.239 156 D C -0.092 176.282 176.300 0.123 0.000 1.102 156 D CA -0.060 54.076 54.000 0.228 0.000 0.901 156 D CB 0.874 41.865 40.800 0.319 0.000 1.026 156 D HN 0.541 nan 8.370 nan 0.000 0.515 157 T N 2.171 116.769 114.554 0.072 0.000 2.895 157 T HA 0.238 4.593 4.350 0.007 0.000 0.283 157 T C -0.269 174.450 174.700 0.032 0.000 1.014 157 T CA -0.832 61.287 62.100 0.032 0.000 1.037 157 T CB 1.118 69.979 68.868 -0.012 0.000 1.006 157 T HN 0.179 nan 8.240 nan 0.000 0.468 158 D N 1.548 121.964 120.400 0.027 0.000 2.571 158 D HA 0.087 4.731 4.640 0.007 0.000 0.231 158 D C 1.263 177.563 176.300 -0.000 0.000 1.133 158 D CA 0.105 54.120 54.000 0.025 0.000 0.862 158 D CB 0.686 41.495 40.800 0.016 0.000 1.179 158 D HN 0.622 nan 8.370 nan 0.000 0.474 159 A N 3.811 126.640 122.820 0.014 0.000 1.917 159 A HA -0.263 4.061 4.320 0.007 0.000 0.219 159 A C 1.659 179.232 177.584 -0.020 0.000 1.182 159 A CA 2.071 54.107 52.037 -0.001 0.000 0.633 159 A CB -0.306 18.726 19.000 0.053 0.000 0.819 159 A HN 0.682 nan 8.150 nan 0.000 0.448 160 D N -1.236 119.154 120.400 -0.016 0.000 2.149 160 D HA -0.090 4.554 4.640 0.007 0.000 0.201 160 D C 1.652 177.914 176.300 -0.064 0.000 0.972 160 D CA 1.726 55.700 54.000 -0.043 0.000 0.835 160 D CB -1.390 39.397 40.800 -0.023 0.000 0.966 160 D HN 0.305 nan 8.370 nan 0.000 0.476 161 T N 0.500 115.027 114.554 -0.045 0.000 2.746 161 T HA -0.103 4.252 4.350 0.007 0.000 0.267 161 T C 2.014 176.672 174.700 -0.070 0.000 1.039 161 T CA 1.399 63.470 62.100 -0.049 0.000 1.142 161 T CB -0.108 68.741 68.868 -0.031 0.000 0.866 161 T HN 0.171 nan 8.240 nan 0.000 0.444 162 R N 0.398 120.852 120.500 -0.077 0.000 2.073 162 R HA 0.093 4.437 4.340 0.007 0.000 0.234 162 R C 2.498 178.715 176.300 -0.137 0.000 1.134 162 R CA 0.946 56.990 56.100 -0.094 0.000 0.952 162 R CB -0.535 29.706 30.300 -0.098 0.000 0.850 162 R HN 0.289 nan 8.270 nan 0.000 0.433 163 L N 0.303 121.400 121.223 -0.211 0.000 2.046 163 L HA -0.213 4.132 4.340 0.007 0.000 0.208 163 L C 2.359 179.084 176.870 -0.242 0.000 1.077 163 L CA 1.450 56.059 54.840 -0.385 0.000 0.747 163 L CB -0.348 41.384 42.059 -0.544 0.000 0.896 163 L HN 0.257 nan 8.230 nan 0.000 0.432 164 S N -0.316 115.288 115.700 -0.160 0.000 2.359 164 S HA -0.222 4.252 4.470 0.007 0.000 0.224 164 S C 2.010 176.553 174.600 -0.095 0.000 1.035 164 S CA 1.338 59.471 58.200 -0.111 0.000 1.018 164 S CB -0.097 63.055 63.200 -0.079 0.000 0.876 164 S HN 0.436 nan 8.310 nan 0.000 0.448 165 R N 0.210 120.656 120.500 -0.091 0.000 2.075 165 R HA -0.009 4.335 4.340 0.007 0.000 0.232 165 R C 2.577 178.831 176.300 -0.077 0.000 1.126 165 R CA 1.381 57.436 56.100 -0.075 0.000 0.963 165 R CB -0.420 29.838 30.300 -0.069 0.000 0.858 165 R HN 0.251 nan 8.270 nan 0.000 0.435 166 R N 1.327 121.773 120.500 -0.091 0.000 2.091 166 R HA -0.115 4.230 4.340 0.007 0.000 0.238 166 R C 1.961 178.224 176.300 -0.062 0.000 1.136 166 R CA 1.577 57.635 56.100 -0.069 0.000 0.959 166 R CB -0.888 29.365 30.300 -0.079 0.000 0.856 166 R HN 0.047 nan 8.270 nan 0.000 0.437 167 V N 0.627 120.489 119.914 -0.087 0.000 2.307 167 V HA -0.207 3.917 4.120 0.007 0.000 0.245 167 V C 2.372 178.439 176.094 -0.046 0.000 1.045 167 V CA 1.951 64.213 62.300 -0.064 0.000 1.024 167 V CB -0.437 31.338 31.823 -0.079 0.000 0.651 167 V HN 0.289 nan 8.190 nan 0.000 0.449 168 L N -0.427 120.765 121.223 -0.052 0.000 2.072 168 L HA -0.131 4.213 4.340 0.007 0.000 0.205 168 L C 2.737 179.580 176.870 -0.045 0.000 1.079 168 L CA 1.732 56.546 54.840 -0.044 0.000 0.752 168 L CB -0.655 41.377 42.059 -0.045 0.000 0.906 168 L HN 0.272 nan 8.230 nan 0.000 0.436 169 R N 0.485 120.953 120.500 -0.054 0.000 2.073 169 R HA -0.200 4.145 4.340 0.007 0.000 0.234 169 R C 1.850 178.114 176.300 -0.060 0.000 1.134 169 R CA 2.141 58.203 56.100 -0.064 0.000 0.952 169 R CB -0.214 30.038 30.300 -0.080 0.000 0.850 169 R HN 0.246 nan 8.270 nan 0.000 0.433 170 D N 0.455 120.829 120.400 -0.044 0.000 2.123 170 D HA -0.149 4.495 4.640 0.007 0.000 0.196 170 D C 1.906 178.197 176.300 -0.015 0.000 0.992 170 D CA 1.361 55.348 54.000 -0.021 0.000 0.833 170 D CB -0.112 40.696 40.800 0.013 0.000 0.954 170 D HN 0.315 nan 8.370 nan 0.000 0.455 171 I N 0.275 120.835 120.570 -0.016 0.000 2.252 171 I HA -0.224 3.950 4.170 0.007 0.000 0.245 171 I C 2.128 178.232 176.117 -0.021 0.000 1.102 171 I CA 1.320 62.612 61.300 -0.013 0.000 1.385 171 I CB -0.123 37.868 38.000 -0.015 0.000 1.064 171 I HN 0.030 nan 8.210 nan 0.000 0.414 172 S N -0.916 114.766 115.700 -0.029 0.000 2.548 172 S HA 0.105 4.579 4.470 0.007 0.000 0.215 172 S C 1.261 175.838 174.600 -0.039 0.000 0.976 172 S CA 0.024 58.205 58.200 -0.032 0.000 0.908 172 S CB 0.082 63.262 63.200 -0.032 0.000 0.781 172 S HN 0.482 nan 8.310 nan 0.000 0.519 173 E N 0.433 120.605 120.200 -0.047 0.000 2.505 173 E HA 0.217 4.571 4.350 0.007 0.000 0.212 173 E C 1.089 177.657 176.600 -0.054 0.000 0.825 173 E CA -0.142 56.223 56.400 -0.057 0.000 1.333 173 E CB 0.368 30.018 29.700 -0.082 0.000 1.319 173 E HN 0.380 nan 8.360 nan 0.000 0.658 174 R N 0.872 121.344 120.500 -0.048 0.000 2.472 174 R HA 0.206 4.550 4.340 0.007 0.000 0.279 174 R C 0.524 176.805 176.300 -0.031 0.000 0.953 174 R CA 0.385 56.469 56.100 -0.027 0.000 1.088 174 R CB 1.112 31.407 30.300 -0.008 0.000 1.197 174 R HN 0.117 nan 8.270 nan 0.000 0.536 175 G N 2.849 111.631 108.800 -0.029 0.000 2.372 175 G HA2 -0.285 3.679 3.960 0.007 0.000 0.297 175 G HA3 -0.285 3.679 3.960 0.007 0.000 0.297 175 G C -0.379 174.520 174.900 -0.002 0.000 1.005 175 G CA 0.223 45.308 45.100 -0.024 0.000 1.173 175 G HN 0.098 nan 8.290 nan 0.000 0.511 176 R N 0.290 120.799 120.500 0.016 0.000 2.832 176 R HA 0.587 4.932 4.340 0.007 0.000 0.271 176 R C -0.075 176.245 176.300 0.033 0.000 0.996 176 R CA -0.822 55.304 56.100 0.044 0.000 0.977 176 R CB 1.342 31.684 30.300 0.071 0.000 1.168 176 R HN 0.538 nan 8.270 nan 0.000 0.482 177 D N 1.283 121.709 120.400 0.043 0.000 2.198 177 D HA 0.050 4.694 4.640 0.007 0.000 0.247 177 D C 1.109 177.430 176.300 0.035 0.000 1.010 177 D CA -0.762 53.256 54.000 0.031 0.000 0.880 177 D CB 1.642 42.460 40.800 0.030 0.000 1.209 177 D HN 0.163 nan 8.370 nan 0.000 0.451 178 L N 1.483 122.719 121.223 0.021 0.000 2.085 178 L HA -0.361 3.983 4.340 0.007 0.000 0.218 178 L C 2.396 179.284 176.870 0.029 0.000 1.080 178 L CA 3.158 58.009 54.840 0.017 0.000 0.776 178 L CB -1.141 40.922 42.059 0.007 0.000 0.891 178 L HN 0.804 nan 8.230 nan 0.000 0.437 179 E N -0.824 119.396 120.200 0.033 0.000 2.046 179 E HA -0.273 4.082 4.350 0.007 0.000 0.190 179 E C 1.941 178.576 176.600 0.059 0.000 0.982 179 E CA 1.307 57.731 56.400 0.040 0.000 0.800 179 E CB -0.688 29.033 29.700 0.034 0.000 0.756 179 E HN 0.576 nan 8.360 nan 0.000 0.449 180 Q N -0.428 119.414 119.800 0.070 0.000 2.224 180 Q HA 0.091 4.435 4.340 0.007 0.000 0.203 180 Q C 2.110 178.183 176.000 0.122 0.000 0.970 180 Q CA 1.068 56.929 55.803 0.097 0.000 0.865 180 Q CB -0.225 28.576 28.738 0.105 0.000 0.922 180 Q HN 0.739 nan 8.270 nan 0.000 0.445 181 I N -0.753 119.879 120.570 0.104 0.000 2.162 181 I HA -0.236 3.938 4.170 0.007 0.000 0.238 181 I C 1.750 177.951 176.117 0.140 0.000 1.076 181 I CA 0.865 62.237 61.300 0.120 0.000 1.353 181 I CB -0.306 37.737 38.000 0.071 0.000 1.063 181 I HN 0.143 nan 8.210 nan 0.000 0.408 182 L N -0.003 121.277 121.223 0.094 0.000 2.187 182 L HA -0.206 4.139 4.340 0.007 0.000 0.213 182 L C 2.657 179.605 176.870 0.130 0.000 1.100 182 L CA 1.166 56.070 54.840 0.106 0.000 0.765 182 L CB -0.640 41.451 42.059 0.054 0.000 0.904 182 L HN 0.293 nan 8.230 nan 0.000 0.437 183 S N -0.656 115.106 115.700 0.103 0.000 2.395 183 S HA -0.200 4.274 4.470 0.007 0.000 0.225 183 S C 1.967 176.609 174.600 0.069 0.000 1.027 183 S CA 1.025 59.266 58.200 0.067 0.000 0.965 183 S CB 0.033 63.267 63.200 0.056 0.000 0.812 183 S HN 0.449 nan 8.310 nan 0.000 0.482 184 Q N -1.085 118.811 119.800 0.159 0.000 2.119 184 Q HA -0.143 4.201 4.340 0.007 0.000 0.201 184 Q C 1.859 177.998 176.000 0.230 0.000 0.972 184 Q CA 1.485 57.438 55.803 0.250 0.000 0.847 184 Q CB -0.283 28.648 28.738 0.321 0.000 0.903 184 Q HN 0.738 nan 8.270 nan 0.000 0.433 185 Y N 0.735 121.100 120.300 0.109 0.000 2.089 185 Y HA -0.260 4.294 4.550 0.007 0.000 0.282 185 Y C 1.969 177.905 175.900 0.059 0.000 1.139 185 Y CA 1.579 59.735 58.100 0.094 0.000 1.123 185 Y CB -0.150 38.346 38.460 0.060 0.000 0.980 185 Y HN 0.140 nan 8.280 nan 0.000 0.493 186 I N -0.593 120.032 120.570 0.091 0.000 2.226 186 I HA -0.270 3.905 4.170 0.007 0.000 0.245 186 I C 2.206 178.244 176.117 -0.131 0.000 1.100 186 I CA 1.833 63.124 61.300 -0.015 0.000 1.374 186 I CB -1.716 36.308 38.000 0.039 0.000 1.057 186 I HN 0.269 nan 8.210 nan 0.000 0.413 187 T N 0.695 115.121 114.554 -0.214 0.000 2.770 187 T HA -0.051 4.303 4.350 0.007 0.000 0.263 187 T C 1.561 175.937 174.700 -0.541 0.000 1.039 187 T CA 1.502 63.310 62.100 -0.486 0.000 1.142 187 T CB -0.059 68.314 68.868 -0.824 0.000 0.868 187 T HN 0.108 nan 8.240 nan 0.000 0.435 188 F N -0.173 119.772 119.950 -0.008 0.000 2.536 188 F HA 0.280 4.812 4.527 0.008 0.000 0.278 188 F C 2.292 178.094 175.800 0.003 0.000 0.945 188 F CA -0.320 57.684 58.000 0.007 0.000 1.244 188 F CB -0.984 38.027 39.000 0.018 0.000 1.118 188 F HN -0.163 nan 8.300 nan 0.000 0.725 189 V N 1.205 121.216 119.914 0.160 0.000 2.231 189 V HA -0.364 3.761 4.120 0.007 0.000 0.248 189 V C 2.434 178.467 176.094 -0.102 0.000 1.054 189 V CA 2.502 64.819 62.300 0.028 0.000 1.015 189 V CB -0.839 30.961 31.823 -0.039 0.000 0.638 189 V HN 0.284 nan 8.190 nan 0.000 0.444 190 K N 0.346 120.492 120.400 -0.423 0.000 2.009 190 K HA -0.180 4.144 4.320 0.007 0.000 0.210 190 K C 0.034 176.653 176.600 0.031 0.000 1.049 190 K CA 2.013 58.147 56.287 -0.256 0.000 0.929 190 K CB -1.203 31.089 32.500 -0.346 0.000 0.714 190 K HN 0.390 nan 8.250 nan 0.000 0.440 191 P HA -0.180 nan 4.420 nan 0.000 0.214 191 P C 0.949 178.307 177.300 0.097 0.000 1.163 191 P CA 2.123 65.252 63.100 0.048 0.000 0.889 191 P CB -0.101 31.624 31.700 0.041 0.000 0.790 192 A N -1.220 121.715 122.820 0.193 0.000 1.940 192 A HA -0.229 4.095 4.320 0.007 0.000 0.219 192 A C 2.115 179.876 177.584 0.295 0.000 1.176 192 A CA 1.557 53.786 52.037 0.320 0.000 0.631 192 A CB -1.893 17.334 19.000 0.380 0.000 0.814 192 A HN 0.184 nan 8.150 nan 0.000 0.446 193 F N 1.098 121.117 119.950 0.114 0.000 2.171 193 F HA -0.124 4.407 4.527 0.007 0.000 0.300 193 F C 2.056 177.910 175.800 0.090 0.000 1.090 193 F CA 2.089 60.160 58.000 0.119 0.000 1.293 193 F CB -0.239 38.817 39.000 0.093 0.000 1.013 193 F HN 0.391 nan 8.300 nan 0.000 0.486 194 E N -0.172 119.999 120.200 -0.049 0.000 2.158 194 E HA -0.139 4.215 4.350 0.007 0.000 0.191 194 E C 1.903 178.373 176.600 -0.217 0.000 0.982 194 E CA 1.302 57.591 56.400 -0.185 0.000 0.823 194 E CB -0.179 29.496 29.700 -0.042 0.000 0.766 194 E HN 0.590 nan 8.360 nan 0.000 0.468 195 E N -0.437 119.617 120.200 -0.243 0.000 2.170 195 E HA -0.032 4.322 4.350 0.007 0.000 0.191 195 E C 1.024 177.208 176.600 -0.695 0.000 0.981 195 E CA 0.763 56.851 56.400 -0.519 0.000 0.830 195 E CB 0.185 29.441 29.700 -0.741 0.000 0.775 195 E HN 0.201 nan 8.360 nan 0.000 0.470 196 F N -1.202 118.722 119.950 -0.044 0.000 2.531 196 F HA 0.126 4.658 4.527 0.008 0.000 0.273 196 F C 2.116 177.932 175.800 0.027 0.000 0.960 196 F CA -0.390 57.593 58.000 -0.028 0.000 1.207 196 F CB -0.645 38.212 39.000 -0.238 0.000 1.012 196 F HN 0.087 nan 8.300 nan 0.000 0.738 197 C N 1.300 120.702 119.300 0.171 0.000 2.496 197 C HA -0.081 4.383 4.460 0.007 0.000 0.281 197 C C 2.709 177.706 174.990 0.011 0.000 1.250 197 C CA 0.947 60.052 59.018 0.146 0.000 1.717 197 C CB -1.141 26.743 27.740 0.239 0.000 2.082 197 C HN 0.493 nan 8.230 nan 0.000 0.472 198 L N 0.995 121.997 121.223 -0.369 0.000 2.064 198 L HA -0.154 4.190 4.340 0.007 0.000 0.216 198 L C -0.365 176.351 176.870 -0.257 0.000 1.077 198 L CA 2.315 56.895 54.840 -0.432 0.000 0.766 198 L CB -1.685 40.024 42.059 -0.583 0.000 0.890 198 L HN 0.319 nan 8.230 nan 0.000 0.435 199 P HA -0.178 nan 4.420 nan 0.000 0.215 199 P C 1.520 178.805 177.300 -0.025 0.000 1.153 199 P CA 1.998 65.052 63.100 -0.076 0.000 0.853 199 P CB -0.245 31.459 31.700 0.007 0.000 0.788 200 T N -2.840 111.810 114.554 0.160 0.000 3.077 200 T HA -0.129 4.225 4.350 0.007 0.000 0.269 200 T C 1.715 176.575 174.700 0.265 0.000 1.146 200 T CA 0.792 63.142 62.100 0.417 0.000 1.091 200 T CB -0.716 68.499 68.868 0.578 0.000 0.892 200 T HN 0.140 nan 8.240 nan 0.000 0.533 201 K N 2.129 122.427 120.400 -0.170 0.000 2.152 201 K HA -0.207 4.118 4.320 0.007 0.000 0.206 201 K C 2.212 178.652 176.600 -0.266 0.000 1.048 201 K CA 1.748 57.723 56.287 -0.519 0.000 0.933 201 K CB -0.193 31.714 32.500 -0.988 0.000 0.721 201 K HN 0.622 nan 8.250 nan 0.000 0.447 202 K N -0.831 119.367 120.400 -0.336 0.000 2.360 202 K HA -0.157 4.167 4.320 0.007 0.000 0.201 202 K C 1.170 177.555 176.600 -0.357 0.000 1.046 202 K CA 1.449 57.509 56.287 -0.378 0.000 0.945 202 K CB -0.336 31.868 32.500 -0.493 0.000 0.750 202 K HN 0.173 nan 8.250 nan 0.000 0.464 203 Y N 1.261 121.524 120.300 -0.063 0.000 2.546 203 Y HA 0.292 4.847 4.550 0.008 0.000 0.287 203 Y C 1.197 176.982 175.900 -0.191 0.000 1.158 203 Y CA -0.301 57.728 58.100 -0.119 0.000 1.307 203 Y CB -0.414 37.964 38.460 -0.136 0.000 1.036 203 Y HN 0.140 nan 8.280 nan 0.000 0.532 204 A N 0.310 123.128 122.820 -0.004 0.000 2.366 204 A HA 0.087 4.411 4.320 0.007 0.000 0.249 204 A C 1.046 178.627 177.584 -0.005 0.000 1.084 204 A CA -0.073 51.960 52.037 -0.006 0.000 0.794 204 A CB 0.273 19.401 19.000 0.213 0.000 1.034 204 A HN 0.316 nan 8.150 nan 0.000 0.491 205 D N -0.640 119.760 120.400 -0.001 0.000 2.216 205 D HA 0.121 4.766 4.640 0.007 0.000 0.208 205 D C -0.107 176.196 176.300 0.005 0.000 0.960 205 D CA 1.403 55.398 54.000 -0.009 0.000 0.861 205 D CB 0.374 41.163 40.800 -0.019 0.000 0.985 205 D HN 0.205 nan 8.370 nan 0.000 0.493 206 V N 1.265 121.207 119.914 0.047 0.000 2.851 206 V HA 0.339 4.463 4.120 0.007 0.000 0.307 206 V C -0.622 175.551 176.094 0.132 0.000 1.129 206 V CA -0.701 61.635 62.300 0.061 0.000 0.932 206 V CB 2.952 34.797 31.823 0.037 0.000 1.024 206 V HN -0.109 nan 8.190 nan 0.000 0.426 207 I N 4.898 125.546 120.570 0.130 0.000 2.362 207 I HA 0.473 4.647 4.170 0.007 0.000 0.289 207 I C -0.481 175.727 176.117 0.152 0.000 0.994 207 I CA -0.371 61.051 61.300 0.203 0.000 1.158 207 I CB 1.643 39.748 38.000 0.174 0.000 1.315 207 I HN 0.439 nan 8.210 nan 0.000 0.451 208 I N 9.007 129.671 120.570 0.157 0.000 2.287 208 I HA 0.240 4.414 4.170 0.007 0.000 0.290 208 I C -2.067 174.109 176.117 0.098 0.000 1.069 208 I CA -1.792 59.568 61.300 0.100 0.000 1.237 208 I CB 0.532 38.573 38.000 0.070 0.000 1.418 208 I HN 0.236 nan 8.210 nan 0.000 0.481 209 P HA 0.142 nan 4.420 nan 0.000 0.276 209 P C -0.210 177.122 177.300 0.054 0.000 1.230 209 P CA -0.102 63.045 63.100 0.079 0.000 0.776 209 P CB 0.797 32.537 31.700 0.067 0.000 0.888 210 R N 0.872 121.401 120.500 0.047 0.000 3.936 210 R HA -0.187 4.158 4.340 0.007 0.000 0.366 210 R C 1.194 177.503 176.300 0.015 0.000 1.158 210 R CA 0.486 56.602 56.100 0.027 0.000 0.969 210 R CB -2.586 27.728 30.300 0.023 0.000 1.504 210 R HN 0.923 nan 8.270 nan 0.000 0.538 211 G N -0.020 108.789 108.800 0.015 0.000 2.602 211 G HA2 -0.364 3.601 3.960 0.007 0.000 0.317 211 G HA3 -0.364 3.601 3.960 0.007 0.000 0.317 211 G C 1.086 175.986 174.900 0.001 0.000 1.327 211 G CA 1.571 46.670 45.100 -0.001 0.000 0.971 211 G HN 0.796 nan 8.290 nan 0.000 0.540 212 A N -1.085 121.730 122.820 -0.009 0.000 1.958 212 A HA -0.139 4.185 4.320 0.007 0.000 0.221 212 A C 2.042 179.625 177.584 -0.000 0.000 1.178 212 A CA 2.722 54.756 52.037 -0.006 0.000 0.642 212 A CB -0.648 18.345 19.000 -0.012 0.000 0.816 212 A HN 0.711 nan 8.150 nan 0.000 0.453 213 D N 0.037 120.436 120.400 -0.000 0.000 2.221 213 D HA -0.113 4.531 4.640 0.007 0.000 0.204 213 D C 0.733 177.037 176.300 0.008 0.000 0.982 213 D CA 0.673 54.675 54.000 0.002 0.000 0.857 213 D CB -0.496 40.305 40.800 0.002 0.000 0.934 213 D HN 0.381 nan 8.370 nan 0.000 0.475 214 N N 1.250 119.957 118.700 0.012 0.000 2.498 214 N HA -0.006 4.738 4.740 0.007 0.000 0.277 214 N C 1.059 176.579 175.510 0.017 0.000 1.208 214 N CA 0.007 53.067 53.050 0.017 0.000 1.029 214 N CB 0.024 38.525 38.487 0.024 0.000 1.403 214 N HN 0.178 nan 8.380 nan 0.000 0.500 215 L N 1.969 123.201 121.223 0.014 0.000 2.217 215 L HA -0.097 4.248 4.340 0.007 0.000 0.211 215 L C 1.989 178.869 176.870 0.017 0.000 1.107 215 L CA 0.466 55.315 54.840 0.014 0.000 0.783 215 L CB -0.033 42.033 42.059 0.011 0.000 0.919 215 L HN 0.276 nan 8.230 nan 0.000 0.442 216 V N 0.218 120.143 119.914 0.017 0.000 2.307 216 V HA -0.268 3.856 4.120 0.007 0.000 0.245 216 V C 2.769 178.877 176.094 0.023 0.000 1.045 216 V CA 1.890 64.201 62.300 0.019 0.000 1.024 216 V CB -0.865 30.968 31.823 0.018 0.000 0.651 216 V HN 0.471 nan 8.190 nan 0.000 0.449 217 A N -0.166 122.669 122.820 0.025 0.000 1.898 217 A HA -0.127 4.197 4.320 0.007 0.000 0.216 217 A C 2.192 179.796 177.584 0.033 0.000 1.181 217 A CA 1.714 53.769 52.037 0.030 0.000 0.620 217 A CB -0.546 18.475 19.000 0.035 0.000 0.819 217 A HN 0.486 nan 8.150 nan 0.000 0.442 218 I N 0.117 120.706 120.570 0.031 0.000 2.361 218 I HA -0.244 3.930 4.170 0.007 0.000 0.251 218 I C 2.025 178.163 176.117 0.035 0.000 1.133 218 I CA 0.989 62.308 61.300 0.033 0.000 1.413 218 I CB -0.389 37.627 38.000 0.025 0.000 1.073 218 I HN 0.339 nan 8.210 nan 0.000 0.424 219 N N 0.544 119.261 118.700 0.029 0.000 2.270 219 N HA -0.100 4.645 4.740 0.007 0.000 0.181 219 N C 1.794 177.326 175.510 0.037 0.000 1.016 219 N CA 1.113 54.181 53.050 0.029 0.000 0.870 219 N CB -0.076 38.423 38.487 0.022 0.000 0.979 219 N HN 0.191 nan 8.380 nan 0.000 0.431 220 L N 1.103 122.350 121.223 0.039 0.000 2.093 220 L HA 0.013 4.357 4.340 0.007 0.000 0.208 220 L C 2.156 179.071 176.870 0.074 0.000 1.085 220 L CA 0.881 55.750 54.840 0.048 0.000 0.755 220 L CB -0.504 41.576 42.059 0.034 0.000 0.904 220 L HN 0.117 nan 8.230 nan 0.000 0.435 221 I N -1.725 118.886 120.570 0.069 0.000 2.202 221 I HA -0.256 3.918 4.170 0.007 0.000 0.242 221 I C 2.311 178.502 176.117 0.124 0.000 1.091 221 I CA 0.794 62.153 61.300 0.099 0.000 1.368 221 I CB -0.277 37.771 38.000 0.080 0.000 1.058 221 I HN 0.004 nan 8.210 nan 0.000 0.410 222 V N 0.417 120.378 119.914 0.080 0.000 2.343 222 V HA -0.309 3.815 4.120 0.007 0.000 0.247 222 V C 2.458 178.579 176.094 0.045 0.000 1.051 222 V CA 1.960 64.295 62.300 0.058 0.000 1.036 222 V CB -0.681 31.163 31.823 0.035 0.000 0.654 222 V HN 0.425 nan 8.190 nan 0.000 0.451 223 Q N 0.056 119.887 119.800 0.052 0.000 2.045 223 Q HA -0.273 4.071 4.340 0.007 0.000 0.206 223 Q C 2.304 178.328 176.000 0.041 0.000 0.991 223 Q CA 2.354 58.180 55.803 0.037 0.000 0.851 223 Q CB -0.715 28.052 28.738 0.048 0.000 0.911 223 Q HN 0.770 nan 8.270 nan 0.000 0.418 224 H N -0.344 118.724 119.070 -0.004 0.000 2.387 224 H HA -0.112 4.448 4.556 0.007 0.000 0.299 224 H C 1.962 177.263 175.328 -0.046 0.000 1.099 224 H CA 1.819 57.863 56.048 -0.007 0.000 1.315 224 H CB -0.027 29.750 29.762 0.025 0.000 1.380 224 H HN 0.384 nan 8.280 nan 0.000 0.513 225 I N 0.579 121.135 120.570 -0.023 0.000 2.252 225 I HA -0.268 3.906 4.170 0.007 0.000 0.245 225 I C 2.748 178.716 176.117 -0.248 0.000 1.102 225 I CA 1.108 62.313 61.300 -0.159 0.000 1.385 225 I CB -0.320 37.676 38.000 -0.007 0.000 1.064 225 I HN 0.296 nan 8.210 nan 0.000 0.414 226 Q N 0.510 120.225 119.800 -0.143 0.000 2.079 226 Q HA -0.219 4.125 4.340 0.007 0.000 0.200 226 Q C 1.784 177.687 176.000 -0.162 0.000 0.974 226 Q CA 1.581 57.304 55.803 -0.134 0.000 0.840 226 Q CB 0.023 28.715 28.738 -0.078 0.000 0.898 226 Q HN 0.429 nan 8.270 nan 0.000 0.430 227 D N 0.292 120.588 120.400 -0.173 0.000 2.117 227 D HA -0.146 4.498 4.640 0.007 0.000 0.197 227 D C 1.728 177.895 176.300 -0.221 0.000 0.987 227 D CA 1.036 54.934 54.000 -0.170 0.000 0.829 227 D CB -0.090 40.617 40.800 -0.154 0.000 0.961 227 D HN 0.263 nan 8.370 nan 0.000 0.460 228 I N -0.027 120.335 120.570 -0.347 0.000 2.202 228 I HA -0.213 3.961 4.170 0.007 0.000 0.242 228 I C 2.130 178.068 176.117 -0.298 0.000 1.091 228 I CA 0.394 61.483 61.300 -0.352 0.000 1.368 228 I CB -0.080 37.601 38.000 -0.531 0.000 1.058 228 I HN -0.002 nan 8.210 nan 0.000 0.410 229 L N 0.631 121.654 121.223 -0.334 0.000 2.079 229 L HA -0.135 4.209 4.340 0.007 0.000 0.210 229 L C 0.989 177.774 176.870 -0.142 0.000 1.081 229 L CA 1.721 56.417 54.840 -0.241 0.000 0.752 229 L CB -0.674 41.252 42.059 -0.222 0.000 0.896 229 L HN 0.271 nan 8.230 nan 0.000 0.433 230 N N 0.646 119.269 118.700 -0.129 0.000 3.301 230 N HA 0.385 5.129 4.740 0.007 0.000 0.289 230 N C 0.456 175.923 175.510 -0.071 0.000 1.343 230 N CA 0.741 53.740 53.050 -0.085 0.000 1.136 230 N CB 0.331 38.772 38.487 -0.077 0.000 1.402 230 N HN 0.311 nan 8.380 nan 0.000 0.516 231 G N 0.000 108.761 108.800 -0.066 0.000 5.446 231 G HA2 0.000 3.964 3.960 0.007 0.000 0.244 231 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 231 G CA 0.000 45.071 45.100 -0.049 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925