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 3nqi_1_C DATA FIRST_RESID 30 DATA SEQUENCE PQQWAGVVKV NDRXGYVTFT DAAGTELIPT NTIPVTLNAR XAYIYCQVDE DATA SEQUENCE XXXXXXXXKS IKITLLADPT GIDATAITTP KVGESGDVTT NAPVGSLSFV DATA SEQUENCE SGYSTVAPFQ FSENTIVLPV LYRVKNVTTT EDIKNELAKH TFTLVCYTDD DATA SEQUENCE IKSGDTILKL YLRYKVEDEP AAIAERATRT SSFKAYEISQ ILREYTLKSG DATA SEQUENCE QTKPAKITIV AQQNEYNNKL EDTSTIEKVY EIEYKTAE 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 30 P HA 0.000 nan 4.420 nan 0.000 0.216 30 P C 0.000 177.322 177.300 0.036 0.000 1.155 30 P CA 0.000 63.113 63.100 0.022 0.000 0.800 30 P CB 0.000 31.707 31.700 0.012 0.000 0.726 31 Q N 1.574 121.401 119.800 0.045 0.000 2.369 31 Q HA 0.300 4.642 4.340 0.003 0.000 0.295 31 Q C -0.093 175.961 176.000 0.090 0.000 1.075 31 Q CA 0.646 56.492 55.803 0.072 0.000 0.941 31 Q CB 0.268 29.049 28.738 0.072 0.000 1.260 31 Q HN 0.619 nan 8.270 nan 0.000 0.417 32 Q N -0.762 119.118 119.800 0.134 0.000 2.399 32 Q HA 0.783 5.125 4.340 0.003 0.000 0.276 32 Q C -1.140 175.035 176.000 0.291 0.000 1.098 32 Q CA -0.704 55.207 55.803 0.180 0.000 0.827 32 Q CB 2.399 31.253 28.738 0.193 0.000 1.386 32 Q HN 0.848 nan 8.270 nan 0.000 0.443 33 W N 0.354 121.704 121.300 0.084 0.000 3.479 33 W HA 0.641 5.302 4.660 0.002 0.000 0.304 33 W C -2.045 174.512 176.519 0.063 0.000 1.243 33 W CA -0.268 57.105 57.345 0.046 0.000 1.202 33 W CB 1.592 31.052 29.460 0.001 0.000 1.346 33 W HN 0.725 nan 8.180 nan 0.000 0.539 34 A N 3.430 125.752 122.820 -0.830 0.000 2.393 34 A HA 0.992 5.314 4.320 0.003 0.000 0.306 34 A C -0.457 176.121 177.584 -1.677 0.000 1.050 34 A CA -0.064 51.367 52.037 -1.009 0.000 0.724 34 A CB 1.448 20.103 19.000 -0.574 0.000 1.248 34 A HN 1.590 nan 8.150 nan 0.000 0.424 35 G N -0.585 107.193 108.800 -1.704 0.000 2.430 35 G HA2 0.537 4.499 3.960 0.003 0.000 0.300 35 G HA3 0.537 4.499 3.960 0.003 0.000 0.300 35 G C -1.525 173.107 174.900 -0.448 0.000 1.330 35 G CA -0.277 44.202 45.100 -1.036 0.000 0.813 35 G HN 1.120 nan 8.290 nan 0.000 0.487 36 V N 0.397 120.256 119.914 -0.091 0.000 2.546 36 V HA 0.622 4.744 4.120 0.003 0.000 0.284 36 V C 0.556 176.741 176.094 0.152 0.000 1.050 36 V CA -0.121 62.160 62.300 -0.032 0.000 0.981 36 V CB 0.743 32.490 31.823 -0.127 0.000 0.990 36 V HN 1.324 nan 8.190 nan 0.000 0.474 37 V N 1.737 121.649 119.914 -0.002 0.000 3.049 37 V HA 0.624 4.746 4.120 0.003 0.000 0.309 37 V C -0.555 175.522 176.094 -0.028 0.000 1.148 37 V CA -1.354 61.020 62.300 0.124 0.000 0.990 37 V CB 1.823 33.763 31.823 0.194 0.000 1.039 37 V HN 0.766 nan 8.190 nan 0.000 0.430 38 K N 1.485 121.962 120.400 0.128 0.000 2.237 38 K HA 0.621 4.944 4.320 0.003 0.000 0.270 38 K C -0.857 175.887 176.600 0.240 0.000 1.015 38 K CA -0.419 55.943 56.287 0.125 0.000 0.949 38 K CB 1.475 34.121 32.500 0.244 0.000 0.976 38 K HN 0.702 nan 8.250 nan 0.000 0.472 39 V N 4.076 124.092 119.914 0.168 0.000 2.407 39 V HA 0.197 4.319 4.120 0.003 0.000 0.278 39 V C -0.494 175.609 176.094 0.014 0.000 1.037 39 V CA -0.777 61.600 62.300 0.129 0.000 0.900 39 V CB 1.126 33.025 31.823 0.128 0.000 0.983 39 V HN 0.846 nan 8.190 nan 0.000 0.459 40 N N 2.604 121.257 118.700 -0.079 0.000 2.417 40 N HA 0.449 5.191 4.740 0.003 0.000 0.300 40 N C -1.100 174.360 175.510 -0.082 0.000 1.102 40 N CA -0.787 52.230 53.050 -0.056 0.000 0.886 40 N CB 1.596 40.056 38.487 -0.045 0.000 1.203 40 N HN 0.642 nan 8.380 nan 0.000 0.496 41 D N 1.292 121.669 120.400 -0.038 0.000 2.454 41 D HA 0.216 4.858 4.640 0.003 0.000 0.225 41 D C -0.500 175.798 176.300 -0.002 0.000 1.081 41 D CA -0.414 53.571 54.000 -0.025 0.000 0.864 41 D CB 0.377 41.168 40.800 -0.014 0.000 1.040 41 D HN 0.277 nan 8.370 nan 0.000 0.517 45 Y N 1.131 121.403 120.300 -0.047 0.000 2.310 45 Y HA 0.601 5.153 4.550 0.003 0.000 0.326 45 Y C 0.504 176.342 175.900 -0.102 0.000 1.151 45 Y CA -0.850 57.213 58.100 -0.063 0.000 1.195 45 Y CB 1.872 40.300 38.460 -0.054 0.000 1.210 45 Y HN -0.087 nan 8.280 nan 0.000 0.483 46 V N 2.788 122.693 119.914 -0.015 0.000 2.465 46 V HA 0.424 4.546 4.120 0.003 0.000 0.279 46 V C 0.187 176.090 176.094 -0.318 0.000 1.045 46 V CA -0.338 61.850 62.300 -0.186 0.000 0.938 46 V CB 1.285 32.964 31.823 -0.241 0.000 0.986 46 V HN 0.911 nan 8.190 nan 0.000 0.467 47 T N 4.387 118.694 114.554 -0.412 0.000 2.888 47 T HA 0.798 5.150 4.350 0.003 0.000 0.288 47 T C -1.329 172.967 174.700 -0.672 0.000 1.063 47 T CA -0.352 61.477 62.100 -0.453 0.000 1.010 47 T CB 1.245 70.021 68.868 -0.154 0.000 1.214 47 T HN 0.252 nan 8.240 nan 0.000 0.533 48 F N 0.389 120.367 119.950 0.045 0.000 2.577 48 F HA 0.620 5.149 4.527 0.004 0.000 0.318 48 F C 0.383 176.218 175.800 0.059 0.000 1.065 48 F CA -0.769 57.266 58.000 0.059 0.000 0.929 48 F CB 2.484 41.528 39.000 0.072 0.000 1.237 48 F HN 0.348 nan 8.300 nan 0.000 0.468 49 T N 1.179 115.910 114.554 0.296 0.000 2.812 49 T HA 0.364 4.716 4.350 0.003 0.000 0.282 49 T C -0.912 173.960 174.700 0.286 0.000 0.990 49 T CA -0.870 61.359 62.100 0.214 0.000 0.960 49 T CB 1.051 70.021 68.868 0.171 0.000 0.948 49 T HN 0.565 nan 8.240 nan 0.000 0.438 50 D N 2.021 122.509 120.400 0.145 0.000 2.411 50 D HA 0.428 5.070 4.640 0.003 0.000 0.251 50 D C 1.436 177.760 176.300 0.040 0.000 1.201 50 D CA -0.737 53.348 54.000 0.142 0.000 0.996 50 D CB 0.497 41.199 40.800 -0.162 0.000 1.101 50 D HN 0.407 nan 8.370 nan 0.000 0.504 51 A N 0.290 123.088 122.820 -0.036 0.000 1.972 51 A HA 0.025 4.347 4.320 0.003 0.000 0.219 51 A C 2.119 179.533 177.584 -0.283 0.000 1.169 51 A CA 2.110 53.878 52.037 -0.448 0.000 0.635 51 A CB -1.221 17.620 19.000 -0.264 0.000 0.810 51 A HN 0.717 nan 8.150 nan 0.000 0.446 52 A N -1.990 120.732 122.820 -0.163 0.000 2.119 52 A HA 0.357 4.679 4.320 0.003 0.000 0.217 52 A C 1.915 179.429 177.584 -0.116 0.000 1.153 52 A CA 1.468 53.425 52.037 -0.133 0.000 0.692 52 A CB -0.801 18.127 19.000 -0.120 0.000 0.799 52 A HN 1.896 nan 8.150 nan 0.000 0.458 53 G N -2.098 106.638 108.800 -0.107 0.000 2.159 53 G HA2 -0.188 3.774 3.960 0.003 0.000 0.227 53 G HA3 -0.188 3.774 3.960 0.003 0.000 0.227 53 G C 0.279 175.151 174.900 -0.045 0.000 0.986 53 G CA 0.226 45.286 45.100 -0.066 0.000 0.651 53 G HN 0.633 nan 8.290 nan 0.000 0.523 54 T N 1.054 115.570 114.554 -0.064 0.000 2.814 54 T HA 0.437 4.789 4.350 0.003 0.000 0.297 54 T C 0.240 174.924 174.700 -0.026 0.000 0.956 54 T CA 0.113 62.177 62.100 -0.061 0.000 1.123 54 T CB 1.952 70.757 68.868 -0.105 0.000 0.902 54 T HN 0.408 nan 8.240 nan 0.000 0.528 55 E N 3.049 123.243 120.200 -0.011 0.000 2.289 55 E HA 0.283 4.635 4.350 0.003 0.000 0.278 55 E C -0.867 175.746 176.600 0.022 0.000 1.032 55 E CA -0.487 55.923 56.400 0.018 0.000 0.854 55 E CB 0.429 30.133 29.700 0.007 0.000 1.046 55 E HN 0.508 nan 8.360 nan 0.000 0.409 56 L N 5.997 127.266 121.223 0.076 0.000 2.298 56 L HA 0.384 4.726 4.340 0.003 0.000 0.284 56 L C -0.560 176.386 176.870 0.127 0.000 1.013 56 L CA -0.896 54.005 54.840 0.102 0.000 0.824 56 L CB 1.112 43.262 42.059 0.152 0.000 1.221 56 L HN 0.482 nan 8.230 nan 0.000 0.418 57 I N 4.779 125.391 120.570 0.070 0.000 2.306 57 I HA 0.327 4.499 4.170 0.003 0.000 0.288 57 I C -2.181 173.977 176.117 0.068 0.000 1.036 57 I CA -2.611 58.716 61.300 0.045 0.000 1.221 57 I CB 0.857 38.861 38.000 0.006 0.000 1.385 57 I HN 0.214 nan 8.210 nan 0.000 0.472 58 P HA 0.112 nan 4.420 nan 0.000 0.268 58 P C 0.825 178.164 177.300 0.066 0.000 1.204 58 P CA 0.151 63.318 63.100 0.110 0.000 0.768 58 P CB 0.514 32.303 31.700 0.149 0.000 0.842 59 T N -1.814 112.770 114.554 0.051 0.000 3.085 59 T HA 0.160 4.512 4.350 0.003 0.000 0.264 59 T C 0.451 175.173 174.700 0.035 0.000 1.019 59 T CA -0.392 61.729 62.100 0.035 0.000 0.910 59 T CB -0.914 67.966 68.868 0.020 0.000 1.059 59 T HN 0.135 nan 8.240 nan 0.000 0.542 60 N N 2.900 121.626 118.700 0.043 0.000 2.353 60 N HA 0.106 4.848 4.740 0.003 0.000 0.248 60 N C 1.526 177.059 175.510 0.038 0.000 1.240 60 N CA 0.885 53.956 53.050 0.036 0.000 0.862 60 N CB 0.877 39.389 38.487 0.042 0.000 1.086 60 N HN 0.436 nan 8.380 nan 0.000 0.453 61 T N -1.400 113.171 114.554 0.028 0.000 3.023 61 T HA 0.059 4.411 4.350 0.003 0.000 0.266 61 T C 0.836 175.554 174.700 0.029 0.000 1.093 61 T CA 0.509 62.626 62.100 0.028 0.000 1.129 61 T CB 0.045 68.925 68.868 0.020 0.000 0.899 61 T HN 0.267 nan 8.240 nan 0.000 0.491 62 I N 3.384 123.970 120.570 0.027 0.000 2.342 62 I HA 0.389 4.561 4.170 0.003 0.000 0.291 62 I C -2.309 173.825 176.117 0.028 0.000 1.010 62 I CA -3.456 57.858 61.300 0.023 0.000 1.308 62 I CB 0.465 38.477 38.000 0.020 0.000 1.400 62 I HN 0.020 nan 8.210 nan 0.000 0.488 63 P HA 0.058 nan 4.420 nan 0.000 0.266 63 P C -0.264 177.045 177.300 0.014 0.000 1.195 63 P CA -0.176 62.927 63.100 0.005 0.000 0.768 63 P CB 0.472 32.146 31.700 -0.044 0.000 0.838 64 V N 3.148 123.077 119.914 0.025 0.000 2.508 64 V HA 0.104 4.226 4.120 0.003 0.000 0.281 64 V C 1.402 177.498 176.094 0.004 0.000 1.041 64 V CA 0.704 63.030 62.300 0.044 0.000 1.016 64 V CB 0.491 32.361 31.823 0.078 0.000 0.984 64 V HN 0.804 nan 8.190 nan 0.000 0.478 65 T N 1.858 116.423 114.554 0.018 0.000 3.084 65 T HA 0.232 4.584 4.350 0.003 0.000 0.270 65 T C 0.249 174.959 174.700 0.017 0.000 1.008 65 T CA -0.373 61.725 62.100 -0.002 0.000 0.900 65 T CB 0.013 68.877 68.868 -0.006 0.000 1.084 65 T HN 0.277 nan 8.240 nan 0.000 0.538 66 L N 3.578 124.833 121.223 0.052 0.000 2.628 66 L HA 0.312 4.654 4.340 0.003 0.000 0.274 66 L C -0.036 176.861 176.870 0.045 0.000 1.209 66 L CA 0.184 55.067 54.840 0.072 0.000 0.930 66 L CB -0.105 42.042 42.059 0.146 0.000 1.183 66 L HN 0.169 nan 8.230 nan 0.000 0.492 67 N N 4.638 123.359 118.700 0.036 0.000 2.699 67 N HA 0.682 5.424 4.740 0.003 0.000 0.232 67 N C -1.179 174.349 175.510 0.030 0.000 1.027 67 N CA 0.297 53.360 53.050 0.023 0.000 0.920 67 N CB 0.565 39.060 38.487 0.013 0.000 1.148 67 N HN 0.800 nan 8.380 nan 0.000 0.509 68 A N 2.222 125.065 122.820 0.037 0.000 2.609 68 A HA 0.610 4.933 4.320 0.003 0.000 0.291 68 A C -0.511 177.092 177.584 0.030 0.000 1.096 68 A CA -0.827 51.231 52.037 0.035 0.000 0.684 68 A CB 1.427 20.459 19.000 0.055 0.000 1.282 68 A HN 0.542 nan 8.150 nan 0.000 0.412 72 Y N 1.016 121.270 120.300 -0.076 0.000 2.352 72 Y HA 0.751 5.302 4.550 0.003 0.000 0.339 72 Y C -0.292 175.535 175.900 -0.122 0.000 0.992 72 Y CA -0.552 57.492 58.100 -0.095 0.000 1.100 72 Y CB 1.201 39.670 38.460 0.014 0.000 1.192 72 Y HN 0.932 nan 8.280 nan 0.000 0.458 73 I N 3.552 123.702 120.570 -0.700 0.000 2.969 73 I HA 0.596 4.768 4.170 0.003 0.000 0.307 73 I C -2.319 173.498 176.117 -0.499 0.000 1.149 73 I CA -1.203 59.797 61.300 -0.501 0.000 1.008 73 I CB 2.650 40.319 38.000 -0.551 0.000 1.232 73 I HN 0.581 nan 8.210 nan 0.000 0.435 74 Y N 5.503 125.578 120.300 -0.376 0.000 2.346 74 Y HA 0.796 5.348 4.550 0.002 0.000 0.332 74 Y C -0.830 175.006 175.900 -0.107 0.000 0.985 74 Y CA -1.579 56.362 58.100 -0.266 0.000 1.112 74 Y CB 1.453 39.792 38.460 -0.202 0.000 1.170 74 Y HN 1.159 nan 8.280 nan 0.000 0.447 75 C N 3.817 123.034 119.300 -0.139 0.000 3.318 75 C HA 0.759 5.221 4.460 0.003 0.000 0.322 75 C C -1.307 173.625 174.990 -0.096 0.000 1.398 75 C CA -0.913 58.013 59.018 -0.154 0.000 1.339 75 C CB 1.824 29.566 27.740 0.004 0.000 1.668 75 C HN 0.891 nan 8.230 nan 0.000 0.462 76 Q N 0.507 120.258 119.800 -0.082 0.000 2.348 76 Q HA 0.702 5.044 4.340 0.003 0.000 0.271 76 Q C -1.054 174.947 176.000 0.001 0.000 1.067 76 Q CA -0.659 55.128 55.803 -0.027 0.000 0.839 76 Q CB 2.433 31.140 28.738 -0.053 0.000 1.354 76 Q HN 0.703 nan 8.270 nan 0.000 0.447 77 V N 2.488 122.409 119.914 0.012 0.000 2.498 77 V HA 0.106 4.228 4.120 0.003 0.000 0.279 77 V C -0.193 175.900 176.094 -0.001 0.000 1.048 77 V CA -0.569 61.733 62.300 0.003 0.000 0.967 77 V CB 1.133 32.955 31.823 -0.001 0.000 0.988 77 V HN 0.697 nan 8.190 nan 0.000 0.473 78 D N 3.415 123.813 120.400 -0.003 0.000 2.382 78 D HA 0.248 4.890 4.640 0.003 0.000 0.240 78 D C 0.351 176.648 176.300 -0.004 0.000 1.146 78 D CA 0.052 54.050 54.000 -0.003 0.000 0.897 78 D CB 1.017 41.816 40.800 -0.002 0.000 1.197 78 D HN 0.611 nan 8.370 nan 0.000 0.432 89 S N -0.232 115.450 115.700 -0.030 0.000 2.526 89 S HA 0.859 5.331 4.470 0.003 0.000 0.293 89 S C -1.239 173.344 174.600 -0.028 0.000 1.092 89 S CA -0.467 57.718 58.200 -0.026 0.000 0.980 89 S CB 1.143 64.329 63.200 -0.023 0.000 1.048 89 S HN 0.390 nan 8.310 nan 0.000 0.483 90 I N 2.745 123.300 120.570 -0.025 0.000 2.512 90 I HA 0.324 4.496 4.170 0.003 0.000 0.287 90 I C -0.431 175.682 176.117 -0.007 0.000 1.069 90 I CA -0.689 60.596 61.300 -0.026 0.000 1.056 90 I CB 1.954 39.926 38.000 -0.048 0.000 1.229 90 I HN 0.341 nan 8.210 nan 0.000 0.429 91 K N 6.933 127.330 120.400 -0.006 0.000 2.298 91 K HA 0.558 4.880 4.320 0.003 0.000 0.280 91 K C -0.567 176.040 176.600 0.012 0.000 1.032 91 K CA -0.096 56.194 56.287 0.006 0.000 0.958 91 K CB 1.187 33.687 32.500 -0.001 0.000 0.978 91 K HN 0.536 nan 8.250 nan 0.000 0.472 92 I N -1.841 118.747 120.570 0.030 0.000 2.969 92 I HA 0.421 4.593 4.170 0.003 0.000 0.307 92 I C -0.785 175.350 176.117 0.030 0.000 1.149 92 I CA -0.802 60.516 61.300 0.031 0.000 1.008 92 I CB 2.547 40.578 38.000 0.052 0.000 1.232 92 I HN 0.215 nan 8.210 nan 0.000 0.435 93 T N 4.796 119.353 114.554 0.004 0.000 2.772 93 T HA 0.542 4.894 4.350 0.003 0.000 0.288 93 T C -0.147 174.526 174.700 -0.045 0.000 0.994 93 T CA -0.399 61.694 62.100 -0.011 0.000 0.951 93 T CB 0.955 69.806 68.868 -0.028 0.000 0.933 93 T HN 0.384 nan 8.240 nan 0.000 0.447 94 L N 3.666 124.875 121.223 -0.022 0.000 2.426 94 L HA 0.281 4.623 4.340 0.003 0.000 0.271 94 L C 1.089 177.880 176.870 -0.132 0.000 1.169 94 L CA -0.153 54.648 54.840 -0.064 0.000 0.836 94 L CB 0.499 42.562 42.059 0.006 0.000 1.112 94 L HN 0.628 nan 8.230 nan 0.000 0.465 95 L N 3.137 124.198 121.223 -0.270 0.000 2.693 95 L HA 0.428 4.770 4.340 0.003 0.000 0.235 95 L C 0.412 177.193 176.870 -0.148 0.000 1.127 95 L CA -0.025 54.613 54.840 -0.338 0.000 0.914 95 L CB 0.213 41.776 42.059 -0.827 0.000 1.193 95 L HN 0.731 nan 8.230 nan 0.000 0.502 96 A N -0.979 121.811 122.820 -0.049 0.000 2.606 96 A HA 0.401 4.723 4.320 0.003 0.000 0.293 96 A C -1.531 176.080 177.584 0.045 0.000 1.082 96 A CA -0.606 51.466 52.037 0.059 0.000 0.685 96 A CB 1.162 20.274 19.000 0.185 0.000 1.284 96 A HN -0.051 nan 8.150 nan 0.000 0.408 97 D N 1.660 122.094 120.400 0.056 0.000 2.472 97 D HA 0.357 4.999 4.640 0.003 0.000 0.248 97 D C -2.040 174.298 176.300 0.064 0.000 1.174 97 D CA -0.210 53.825 54.000 0.058 0.000 0.883 97 D CB 0.361 41.195 40.800 0.055 0.000 1.149 97 D HN 0.197 nan 8.370 nan 0.000 0.488 98 P HA 0.101 nan 4.420 nan 0.000 0.266 98 P C -0.843 176.506 177.300 0.081 0.000 1.195 98 P CA -0.043 63.088 63.100 0.051 0.000 0.768 98 P CB 0.584 32.355 31.700 0.120 0.000 0.838 99 T N 1.604 116.212 114.554 0.090 0.000 2.779 99 T HA 0.527 4.879 4.350 0.003 0.000 0.280 99 T C 0.480 175.238 174.700 0.098 0.000 0.987 99 T CA -0.631 61.533 62.100 0.105 0.000 0.966 99 T CB 1.400 70.353 68.868 0.141 0.000 0.933 99 T HN 0.439 nan 8.240 nan 0.000 0.442 100 G N 1.461 110.308 108.800 0.078 0.000 2.467 100 G HA2 0.511 4.473 3.960 0.003 0.000 0.257 100 G HA3 0.511 4.473 3.960 0.003 0.000 0.257 100 G C 0.626 175.549 174.900 0.038 0.000 1.227 100 G CA -0.736 44.398 45.100 0.057 0.000 0.835 100 G HN 0.937 nan 8.290 nan 0.000 0.556 101 I N -1.646 118.927 120.570 0.005 0.000 3.966 101 I HA 0.271 4.443 4.170 0.003 0.000 0.324 101 I C -0.825 175.225 176.117 -0.112 0.000 1.517 101 I CA -0.664 60.620 61.300 -0.027 0.000 1.117 101 I CB 0.591 38.592 38.000 0.002 0.000 1.190 101 I HN 0.057 nan 8.210 nan 0.000 0.466 102 D N 3.630 123.970 120.400 -0.100 0.000 2.455 102 D HA 0.469 5.111 4.640 0.003 0.000 0.241 102 D C 0.188 176.369 176.300 -0.198 0.000 1.138 102 D CA 0.653 54.563 54.000 -0.151 0.000 0.877 102 D CB 1.794 42.545 40.800 -0.080 0.000 1.187 102 D HN 0.513 nan 8.370 nan 0.000 0.451 103 A N 1.781 124.385 122.820 -0.361 0.000 2.527 103 A HA 0.636 4.958 4.320 0.003 0.000 0.293 103 A C -0.333 177.150 177.584 -0.168 0.000 1.117 103 A CA -0.725 51.110 52.037 -0.336 0.000 0.723 103 A CB 1.530 20.154 19.000 -0.626 0.000 1.313 103 A HN 0.351 nan 8.150 nan 0.000 0.411 104 T N 1.490 116.089 114.554 0.075 0.000 2.806 104 T HA 0.594 4.946 4.350 0.003 0.000 0.290 104 T C 0.104 174.980 174.700 0.293 0.000 0.966 104 T CA 0.376 62.566 62.100 0.150 0.000 1.060 104 T CB 1.099 70.024 68.868 0.095 0.000 0.927 104 T HN 1.174 nan 8.240 nan 0.000 0.485 105 A N 3.489 126.443 122.820 0.223 0.000 2.330 105 A HA 0.834 5.156 4.320 0.003 0.000 0.327 105 A C -0.369 177.240 177.584 0.041 0.000 1.155 105 A CA -0.818 51.292 52.037 0.122 0.000 0.803 105 A CB 0.236 19.304 19.000 0.114 0.000 1.208 105 A HN 0.898 nan 8.150 nan 0.000 0.477 106 I N -0.596 119.965 120.570 -0.015 0.000 2.969 106 I HA 0.857 5.029 4.170 0.003 0.000 0.307 106 I C -0.186 175.883 176.117 -0.080 0.000 1.149 106 I CA -0.457 60.823 61.300 -0.033 0.000 1.008 106 I CB 2.540 40.524 38.000 -0.027 0.000 1.232 106 I HN 0.526 nan 8.210 nan 0.000 0.435 107 T N 0.587 115.105 114.554 -0.059 0.000 2.823 107 T HA 0.781 5.133 4.350 0.003 0.000 0.279 107 T C -0.270 174.396 174.700 -0.057 0.000 0.998 107 T CA -0.619 61.440 62.100 -0.069 0.000 0.994 107 T CB 1.471 70.324 68.868 -0.025 0.000 0.960 107 T HN 0.964 nan 8.240 nan 0.000 0.448 108 T N 2.121 116.635 114.554 -0.067 0.000 2.889 108 T HA 0.519 4.871 4.350 0.003 0.000 0.315 108 T C -2.227 172.518 174.700 0.075 0.000 1.291 108 T CA -1.540 60.562 62.100 0.004 0.000 1.028 108 T CB 1.640 70.514 68.868 0.010 0.000 1.235 108 T HN 0.261 nan 8.240 nan 0.000 0.491 109 P HA -0.012 nan 4.420 nan 0.000 0.215 109 P C -0.244 177.158 177.300 0.169 0.000 1.157 109 P CA 1.445 64.606 63.100 0.102 0.000 0.874 109 P CB 0.101 31.839 31.700 0.062 0.000 0.790 110 K N -4.285 116.234 120.400 0.199 0.000 2.571 110 K HA 0.428 4.750 4.320 0.003 0.000 0.289 110 K C -1.190 175.447 176.600 0.060 0.000 1.028 110 K CA -1.008 55.345 56.287 0.110 0.000 0.895 110 K CB 0.743 33.233 32.500 -0.017 0.000 1.534 110 K HN -0.413 nan 8.250 nan 0.000 0.421 111 V N 1.192 120.911 119.914 -0.324 0.000 2.599 111 V HA 0.255 4.378 4.120 0.003 0.000 0.300 111 V C 1.352 177.407 176.094 -0.065 0.000 1.034 111 V CA 1.973 64.128 62.300 -0.241 0.000 1.115 111 V CB 0.022 31.603 31.823 -0.403 0.000 0.934 111 V HN 1.111 nan 8.190 nan 0.000 0.485 112 G N 3.450 112.254 108.800 0.007 0.000 2.284 112 G HA2 -0.149 3.813 3.960 0.003 0.000 0.216 112 G HA3 -0.149 3.813 3.960 0.003 0.000 0.216 112 G C 0.183 175.099 174.900 0.027 0.000 1.009 112 G CA -0.138 44.965 45.100 0.006 0.000 0.625 112 G HN 0.583 nan 8.290 nan 0.000 0.501 113 E N 1.162 121.392 120.200 0.050 0.000 2.376 113 E HA 0.568 4.920 4.350 0.003 0.000 0.254 113 E C 1.063 177.688 176.600 0.042 0.000 1.213 113 E CA 0.419 56.845 56.400 0.045 0.000 0.945 113 E CB 0.097 29.831 29.700 0.056 0.000 1.057 113 E HN 0.867 nan 8.360 nan 0.000 0.479 114 S N -0.216 115.501 115.700 0.029 0.000 2.626 114 S HA 0.274 4.746 4.470 0.003 0.000 0.303 114 S C 1.185 175.797 174.600 0.020 0.000 1.256 114 S CA 0.668 58.880 58.200 0.021 0.000 1.069 114 S CB -0.445 62.764 63.200 0.015 0.000 0.807 114 S HN 0.675 nan 8.310 nan 0.000 0.500 115 G N 2.204 111.015 108.800 0.017 0.000 2.195 115 G HA2 -0.201 3.761 3.960 0.003 0.000 0.246 115 G HA3 -0.201 3.761 3.960 0.003 0.000 0.246 115 G C 0.080 174.990 174.900 0.016 0.000 0.984 115 G CA 0.307 45.414 45.100 0.012 0.000 0.633 115 G HN 0.979 nan 8.290 nan 0.000 0.525 116 D N 0.165 120.586 120.400 0.036 0.000 2.382 116 D HA 0.492 5.134 4.640 0.003 0.000 0.240 116 D C 0.348 176.677 176.300 0.048 0.000 1.146 116 D CA 0.189 54.227 54.000 0.064 0.000 0.897 116 D CB 1.325 42.199 40.800 0.124 0.000 1.197 116 D HN 0.310 nan 8.370 nan 0.000 0.432 117 V N 2.117 122.066 119.914 0.059 0.000 2.735 117 V HA 0.379 4.501 4.120 0.003 0.000 0.310 117 V C 0.077 176.201 176.094 0.049 0.000 1.061 117 V CA -0.789 61.535 62.300 0.041 0.000 0.913 117 V CB 2.202 34.047 31.823 0.036 0.000 1.005 117 V HN 0.600 nan 8.190 nan 0.000 0.428 118 T N 2.626 117.192 114.554 0.020 0.000 2.767 118 T HA 0.297 4.649 4.350 0.003 0.000 0.284 118 T C 0.218 174.919 174.700 0.001 0.000 0.973 118 T CA -0.132 61.975 62.100 0.012 0.000 0.996 118 T CB 0.988 69.851 68.868 -0.007 0.000 0.927 118 T HN 0.729 nan 8.240 nan 0.000 0.456 119 T N 4.025 118.591 114.554 0.021 0.000 2.916 119 T HA 0.118 4.470 4.350 0.003 0.000 0.303 119 T C 1.307 175.978 174.700 -0.047 0.000 1.025 119 T CA -0.365 61.740 62.100 0.008 0.000 1.142 119 T CB 0.134 69.046 68.868 0.073 0.000 0.947 119 T HN 0.742 nan 8.240 nan 0.000 0.544 120 N N 0.583 119.205 118.700 -0.130 0.000 2.160 120 N HA 0.375 5.117 4.740 0.003 0.000 0.226 120 N C -0.501 174.891 175.510 -0.196 0.000 1.256 120 N CA -0.511 52.454 53.050 -0.142 0.000 0.890 120 N CB 0.761 39.163 38.487 -0.143 0.000 1.116 120 N HN 0.572 nan 8.380 nan 0.000 0.517 121 A N 0.357 123.016 122.820 -0.270 0.000 2.606 121 A HA 0.754 5.076 4.320 0.003 0.000 0.293 121 A C -3.212 174.352 177.584 -0.033 0.000 1.082 121 A CA -1.108 50.779 52.037 -0.250 0.000 0.685 121 A CB 1.762 20.449 19.000 -0.521 0.000 1.284 121 A HN 0.078 nan 8.150 nan 0.000 0.408 122 P HA 0.511 nan 4.420 nan 0.000 0.296 122 P C -0.027 177.522 177.300 0.416 0.000 1.301 122 P CA -0.405 62.851 63.100 0.261 0.000 0.862 122 P CB 1.492 33.293 31.700 0.170 0.000 1.046 123 V N 0.166 120.318 119.914 0.395 0.000 3.133 123 V HA 0.548 4.670 4.120 0.003 0.000 0.305 123 V C 1.538 177.756 176.094 0.207 0.000 1.084 123 V CA 0.616 63.098 62.300 0.304 0.000 1.089 123 V CB -0.044 31.871 31.823 0.153 0.000 1.073 123 V HN 0.682 nan 8.190 nan 0.000 0.477 124 G N 1.241 110.140 108.800 0.166 0.000 2.408 124 G HA2 0.357 4.319 3.960 0.003 0.000 0.213 124 G HA3 0.357 4.319 3.960 0.003 0.000 0.213 124 G C 0.532 175.477 174.900 0.074 0.000 1.177 124 G CA 0.823 45.977 45.100 0.091 0.000 0.802 124 G HN 1.613 nan 8.290 nan 0.000 0.533 125 S N -1.787 113.963 115.700 0.084 0.000 2.595 125 S HA 0.434 4.906 4.470 0.003 0.000 0.270 125 S C -0.734 173.865 174.600 -0.002 0.000 1.145 125 S CA -0.779 57.478 58.200 0.096 0.000 0.825 125 S CB 0.854 64.112 63.200 0.096 0.000 1.107 125 S HN 0.060 nan 8.310 nan 0.000 0.461 126 L N 2.202 123.351 121.223 -0.124 0.000 3.036 126 L HA 0.471 4.813 4.340 0.003 0.000 0.237 126 L C 0.126 176.796 176.870 -0.334 0.000 1.319 126 L CA -0.133 54.454 54.840 -0.421 0.000 1.112 126 L CB -0.500 40.975 42.059 -0.973 0.000 1.480 126 L HN 0.860 nan 8.230 nan 0.000 0.506 127 S N -0.276 115.334 115.700 -0.149 0.000 2.550 127 S HA 0.854 5.326 4.470 0.003 0.000 0.270 127 S C -0.799 173.743 174.600 -0.098 0.000 1.145 127 S CA -0.695 57.403 58.200 -0.171 0.000 0.852 127 S CB 2.686 65.885 63.200 -0.003 0.000 1.119 127 S HN 0.195 nan 8.310 nan 0.000 0.465 128 F N -1.693 118.206 119.950 -0.086 0.000 2.926 128 F HA 0.740 5.269 4.527 0.002 0.000 0.321 128 F C -1.799 173.953 175.800 -0.080 0.000 1.168 128 F CA -1.521 56.413 58.000 -0.109 0.000 0.890 128 F CB 0.254 39.142 39.000 -0.185 0.000 1.357 128 F HN 0.461 nan 8.300 nan 0.000 0.468 129 V N 1.760 121.855 119.914 0.302 0.000 2.488 129 V HA 0.533 4.655 4.120 0.003 0.000 0.277 129 V C -0.175 176.057 176.094 0.230 0.000 1.046 129 V CA 0.025 62.423 62.300 0.162 0.000 0.986 129 V CB 0.776 32.646 31.823 0.078 0.000 0.989 129 V HN 0.802 nan 8.190 nan 0.000 0.475 130 S N 3.581 119.359 115.700 0.131 0.000 2.647 130 S HA 0.702 5.174 4.470 0.003 0.000 0.300 130 S C 0.395 174.998 174.600 0.005 0.000 1.129 130 S CA 0.422 58.696 58.200 0.123 0.000 1.029 130 S CB 0.971 64.300 63.200 0.215 0.000 1.007 130 S HN 1.637 nan 8.310 nan 0.000 0.484 131 G N 4.107 112.849 108.800 -0.096 0.000 2.583 131 G HA2 -0.318 3.644 3.960 0.003 0.000 0.292 131 G HA3 -0.318 3.644 3.960 0.003 0.000 0.292 131 G C -0.075 174.675 174.900 -0.250 0.000 1.203 131 G CA 0.892 45.836 45.100 -0.260 0.000 0.987 131 G HN 0.813 nan 8.290 nan 0.000 0.554 132 Y N 2.692 123.004 120.300 0.021 0.000 2.532 132 Y HA 0.538 5.089 4.550 0.003 0.000 0.283 132 Y C 1.477 177.385 175.900 0.014 0.000 1.181 132 Y CA 0.430 58.540 58.100 0.017 0.000 1.256 132 Y CB -0.068 38.403 38.460 0.018 0.000 1.112 132 Y HN 0.933 nan 8.280 nan 0.000 0.521 133 S N -1.985 113.790 115.700 0.124 0.000 2.643 133 S HA 0.558 5.030 4.470 0.003 0.000 0.270 133 S C -0.310 174.317 174.600 0.045 0.000 1.166 133 S CA -0.734 57.513 58.200 0.079 0.000 0.815 133 S CB 1.478 64.718 63.200 0.066 0.000 1.139 133 S HN 0.096 nan 8.310 nan 0.000 0.472 134 T N -1.063 113.508 114.554 0.028 0.000 2.913 134 T HA 0.707 5.059 4.350 0.003 0.000 0.287 134 T C -0.222 174.458 174.700 -0.034 0.000 1.008 134 T CA -0.627 61.474 62.100 0.000 0.000 1.067 134 T CB 1.212 70.085 68.868 0.008 0.000 0.996 134 T HN 1.236 nan 8.240 nan 0.000 0.513 135 V N 0.687 120.540 119.914 -0.103 0.000 2.823 135 V HA 0.859 4.981 4.120 0.003 0.000 0.312 135 V C -0.373 175.649 176.094 -0.120 0.000 1.072 135 V CA -0.423 61.812 62.300 -0.108 0.000 0.937 135 V CB 1.484 33.242 31.823 -0.107 0.000 1.013 135 V HN 1.492 nan 8.190 nan 0.000 0.430 136 A N 6.056 128.875 122.820 -0.000 0.000 2.483 136 A HA 1.005 5.327 4.320 0.003 0.000 0.286 136 A C -2.995 174.663 177.584 0.123 0.000 1.207 136 A CA -1.960 50.089 52.037 0.019 0.000 0.764 136 A CB 1.743 20.808 19.000 0.108 0.000 1.341 136 A HN 0.651 nan 8.150 nan 0.000 0.428 137 P HA 0.339 nan 4.420 nan 0.000 0.262 137 P C -1.007 176.397 177.300 0.174 0.000 1.182 137 P CA 0.885 63.998 63.100 0.021 0.000 0.761 137 P CB -0.114 31.532 31.700 -0.090 0.000 0.795 138 F N -0.178 119.792 119.950 0.034 0.000 2.662 138 F HA 0.517 5.047 4.527 0.005 0.000 0.312 138 F C -0.986 174.869 175.800 0.091 0.000 1.113 138 F CA -1.473 56.561 58.000 0.056 0.000 0.951 138 F CB 1.449 40.479 39.000 0.051 0.000 1.344 138 F HN 0.126 nan 8.300 nan 0.000 0.462 139 Q N 1.849 121.806 119.800 0.261 0.000 2.296 139 Q HA 0.258 4.601 4.340 0.003 0.000 0.257 139 Q C -0.526 175.647 176.000 0.289 0.000 0.942 139 Q CA -0.572 55.335 55.803 0.173 0.000 0.939 139 Q CB 1.056 29.871 28.738 0.128 0.000 1.198 139 Q HN 0.856 nan 8.270 nan 0.000 0.429 140 F N 2.962 122.948 119.950 0.061 0.000 2.219 140 F HA 0.070 4.599 4.527 0.003 0.000 0.294 140 F C 0.476 176.331 175.800 0.093 0.000 1.086 140 F CA 1.035 59.117 58.000 0.136 0.000 1.330 140 F CB 0.546 39.576 39.000 0.050 0.000 1.047 140 F HN 0.599 nan 8.300 nan 0.000 0.495 141 S N -1.562 114.193 115.700 0.091 0.000 2.703 141 S HA 0.242 4.714 4.470 0.003 0.000 0.273 141 S C 0.354 174.994 174.600 0.067 0.000 1.178 141 S CA -0.566 57.634 58.200 -0.001 0.000 0.838 141 S CB 0.898 64.149 63.200 0.084 0.000 1.178 141 S HN 0.164 nan 8.310 nan 0.000 0.494 142 E N 0.612 120.838 120.200 0.045 0.000 2.268 142 E HA -0.042 4.311 4.350 0.003 0.000 0.195 142 E C 0.700 177.446 176.600 0.245 0.000 0.995 142 E CA 0.870 57.334 56.400 0.108 0.000 0.836 142 E CB -0.218 29.528 29.700 0.076 0.000 0.763 142 E HN 0.459 nan 8.360 nan 0.000 0.491 143 N N -0.127 118.682 118.700 0.182 0.000 2.254 143 N HA 0.029 4.771 4.740 0.003 0.000 0.190 143 N C -0.367 175.236 175.510 0.155 0.000 1.107 143 N CA 0.428 53.574 53.050 0.160 0.000 0.869 143 N CB 1.388 39.951 38.487 0.127 0.000 0.983 143 N HN -0.092 nan 8.380 nan 0.000 0.487 144 T N 1.793 116.461 114.554 0.190 0.000 2.991 144 T HA 0.506 4.858 4.350 0.003 0.000 0.303 144 T C -0.070 174.721 174.700 0.151 0.000 1.015 144 T CA -0.636 61.563 62.100 0.165 0.000 1.007 144 T CB 1.891 70.868 68.868 0.182 0.000 1.034 144 T HN 0.051 nan 8.240 nan 0.000 0.446 145 I N -0.071 120.549 120.570 0.083 0.000 2.750 145 I HA 0.953 5.125 4.170 0.003 0.000 0.308 145 I C -1.083 174.982 176.117 -0.086 0.000 1.016 145 I CA -1.274 60.017 61.300 -0.015 0.000 1.098 145 I CB 1.840 39.836 38.000 -0.007 0.000 1.279 145 I HN 0.253 nan 8.210 nan 0.000 0.454 146 V N 5.115 124.813 119.914 -0.360 0.000 2.531 146 V HA 0.405 4.527 4.120 0.003 0.000 0.301 146 V C -0.540 175.392 176.094 -0.271 0.000 1.034 146 V CA -0.470 61.584 62.300 -0.409 0.000 0.865 146 V CB 1.695 32.989 31.823 -0.883 0.000 0.995 146 V HN 0.467 nan 8.190 nan 0.000 0.424 147 L N 7.983 129.189 121.223 -0.027 0.000 2.265 147 L HA 0.556 4.898 4.340 0.003 0.000 0.289 147 L C -2.376 174.472 176.870 -0.038 0.000 1.033 147 L CA -1.793 53.013 54.840 -0.056 0.000 0.814 147 L CB 1.507 43.542 42.059 -0.040 0.000 1.203 147 L HN 0.408 nan 8.230 nan 0.000 0.423 148 P HA 0.242 nan 4.420 nan 0.000 0.287 148 P C -0.906 176.245 177.300 -0.248 0.000 1.281 148 P CA -0.309 62.595 63.100 -0.326 0.000 0.781 148 P CB 1.185 32.358 31.700 -0.878 0.000 0.903 149 V N 5.046 124.883 119.914 -0.128 0.000 2.417 149 V HA 0.334 4.457 4.120 0.003 0.000 0.291 149 V C 0.065 176.226 176.094 0.111 0.000 1.024 149 V CA -0.738 61.446 62.300 -0.193 0.000 0.861 149 V CB 1.645 33.030 31.823 -0.731 0.000 0.985 149 V HN 0.358 nan 8.190 nan 0.000 0.436 150 L N 7.354 128.653 121.223 0.127 0.000 2.287 150 L HA 0.735 5.078 4.340 0.003 0.000 0.287 150 L C -0.716 176.259 176.870 0.175 0.000 1.022 150 L CA 0.054 54.955 54.840 0.102 0.000 0.814 150 L CB 0.740 42.854 42.059 0.091 0.000 1.217 150 L HN 0.723 nan 8.230 nan 0.000 0.420 151 Y N 2.302 122.558 120.300 -0.073 0.000 2.728 151 Y HA 0.761 5.313 4.550 0.004 0.000 0.330 151 Y C -1.146 174.764 175.900 0.018 0.000 1.234 151 Y CA -1.653 56.461 58.100 0.024 0.000 1.070 151 Y CB 1.160 39.667 38.460 0.077 0.000 1.300 151 Y HN 0.382 nan 8.280 nan 0.000 0.467 152 R N 1.463 122.072 120.500 0.182 0.000 2.494 152 R HA 0.721 5.063 4.340 0.003 0.000 0.305 152 R C -1.025 175.349 176.300 0.122 0.000 0.959 152 R CA -0.953 55.182 56.100 0.060 0.000 0.864 152 R CB 2.304 32.676 30.300 0.119 0.000 1.159 152 R HN 0.747 nan 8.270 nan 0.000 0.446 153 V N -0.978 118.925 119.914 -0.020 0.000 3.158 153 V HA 0.560 4.682 4.120 0.003 0.000 0.315 153 V C -0.211 175.923 176.094 0.067 0.000 1.148 153 V CA -1.181 61.155 62.300 0.061 0.000 1.042 153 V CB 1.784 33.556 31.823 -0.085 0.000 1.101 153 V HN 0.660 nan 8.190 nan 0.000 0.448 154 K N 1.443 121.905 120.400 0.104 0.000 2.237 154 K HA 0.230 4.552 4.320 0.003 0.000 0.270 154 K C 0.171 176.786 176.600 0.025 0.000 1.015 154 K CA 0.065 56.389 56.287 0.062 0.000 0.949 154 K CB 0.334 32.875 32.500 0.069 0.000 0.976 154 K HN 1.009 nan 8.250 nan 0.000 0.472 155 N N 2.395 121.103 118.700 0.012 0.000 2.549 155 N HA 0.124 4.866 4.740 0.003 0.000 0.267 155 N C -0.508 175.003 175.510 0.001 0.000 1.182 155 N CA -0.771 52.277 53.050 -0.003 0.000 1.019 155 N CB 0.692 39.176 38.487 -0.005 0.000 1.380 155 N HN 0.221 nan 8.380 nan 0.000 0.505 156 V N -0.931 118.983 119.914 0.000 0.000 2.881 156 V HA 0.657 4.779 4.120 0.003 0.000 0.316 156 V C 0.924 177.016 176.094 -0.004 0.000 1.070 156 V CA -0.434 61.868 62.300 0.003 0.000 0.976 156 V CB 1.469 33.300 31.823 0.013 0.000 1.038 156 V HN 0.613 nan 8.190 nan 0.000 0.446 157 T N -1.933 112.620 114.554 -0.002 0.000 3.019 157 T HA 0.158 4.510 4.350 0.003 0.000 0.247 157 T C 0.980 175.678 174.700 -0.003 0.000 0.992 157 T CA 0.771 62.868 62.100 -0.006 0.000 1.036 157 T CB -0.258 68.607 68.868 -0.006 0.000 1.063 157 T HN 1.203 nan 8.240 nan 0.000 0.476 158 T N 1.093 115.648 114.554 0.001 0.000 2.918 158 T HA 0.248 4.600 4.350 0.003 0.000 0.302 158 T C 1.289 175.992 174.700 0.004 0.000 1.045 158 T CA 0.135 62.237 62.100 0.003 0.000 1.114 158 T CB 0.877 69.748 68.868 0.005 0.000 0.965 158 T HN 0.117 nan 8.240 nan 0.000 0.540 159 T N 2.551 117.108 114.554 0.005 0.000 2.720 159 T HA -0.122 4.230 4.350 0.003 0.000 0.268 159 T C 1.742 176.449 174.700 0.011 0.000 1.037 159 T CA 2.047 64.151 62.100 0.007 0.000 1.144 159 T CB -0.381 68.492 68.868 0.008 0.000 0.864 159 T HN 0.809 nan 8.240 nan 0.000 0.444 160 E N 1.163 121.370 120.200 0.012 0.000 2.077 160 E HA -0.108 4.245 4.350 0.003 0.000 0.193 160 E C 2.093 178.704 176.600 0.018 0.000 0.989 160 E CA 1.165 57.574 56.400 0.015 0.000 0.800 160 E CB -0.245 29.463 29.700 0.013 0.000 0.746 160 E HN 0.386 nan 8.360 nan 0.000 0.452 161 D N 0.163 120.573 120.400 0.016 0.000 2.144 161 D HA -0.086 4.556 4.640 0.003 0.000 0.200 161 D C 1.937 178.253 176.300 0.026 0.000 0.978 161 D CA 0.716 54.728 54.000 0.020 0.000 0.833 161 D CB -0.149 40.660 40.800 0.015 0.000 0.961 161 D HN 0.174 nan 8.370 nan 0.000 0.470 162 I N 0.820 121.402 120.570 0.019 0.000 2.179 162 I HA -0.278 3.895 4.170 0.003 0.000 0.242 162 I C 2.191 178.328 176.117 0.034 0.000 1.088 162 I CA 1.203 62.514 61.300 0.019 0.000 1.357 162 I CB -0.130 37.871 38.000 0.001 0.000 1.051 162 I HN -0.037 nan 8.210 nan 0.000 0.409 163 K N 0.438 120.858 120.400 0.033 0.000 2.057 163 K HA -0.226 4.097 4.320 0.003 0.000 0.207 163 K C 1.882 178.516 176.600 0.056 0.000 1.049 163 K CA 1.898 58.211 56.287 0.043 0.000 0.931 163 K CB -0.346 32.174 32.500 0.034 0.000 0.714 163 K HN 0.225 nan 8.250 nan 0.000 0.440 164 N N 1.154 119.883 118.700 0.048 0.000 2.244 164 N HA -0.194 4.549 4.740 0.003 0.000 0.183 164 N C 1.735 177.289 175.510 0.073 0.000 1.016 164 N CA 1.280 54.360 53.050 0.050 0.000 0.866 164 N CB 0.093 38.600 38.487 0.034 0.000 0.980 164 N HN 0.121 nan 8.380 nan 0.000 0.430 165 E N 0.532 120.785 120.200 0.088 0.000 2.047 165 E HA -0.063 4.289 4.350 0.003 0.000 0.191 165 E C 1.916 178.668 176.600 0.254 0.000 0.987 165 E CA 1.171 57.656 56.400 0.142 0.000 0.799 165 E CB -0.573 29.199 29.700 0.120 0.000 0.752 165 E HN 0.452 nan 8.360 nan 0.000 0.449 166 L N 0.258 121.597 121.223 0.194 0.000 2.081 166 L HA -0.182 4.160 4.340 0.003 0.000 0.212 166 L C 2.494 179.528 176.870 0.274 0.000 1.080 166 L CA 1.313 56.295 54.840 0.238 0.000 0.754 166 L CB -0.627 41.513 42.059 0.134 0.000 0.893 166 L HN 0.250 nan 8.230 nan 0.000 0.433 167 A N -0.396 122.526 122.820 0.170 0.000 2.121 167 A HA -0.164 4.158 4.320 0.003 0.000 0.218 167 A C 2.195 179.834 177.584 0.091 0.000 1.154 167 A CA 1.197 53.304 52.037 0.117 0.000 0.679 167 A CB -0.319 18.723 19.000 0.070 0.000 0.795 167 A HN 0.355 nan 8.150 nan 0.000 0.458 168 K N -0.374 120.084 120.400 0.097 0.000 2.366 168 K HA -0.017 4.305 4.320 0.003 0.000 0.198 168 K C -0.225 176.259 176.600 -0.193 0.000 1.044 168 K CA 0.410 56.655 56.287 -0.070 0.000 0.973 168 K CB -0.023 32.384 32.500 -0.155 0.000 0.767 168 K HN 0.611 nan 8.250 nan 0.000 0.475 169 H N 1.203 120.283 119.070 0.015 0.000 2.640 169 H HA 0.090 4.648 4.556 0.004 0.000 0.297 169 H C -0.114 175.057 175.328 -0.261 0.000 1.073 169 H CA -0.021 55.979 56.048 -0.081 0.000 1.305 169 H CB 0.909 30.692 29.762 0.035 0.000 1.404 169 H HN 0.044 nan 8.280 nan 0.000 0.459 170 T N 1.002 115.402 114.554 -0.256 0.000 2.779 170 T HA 0.460 4.812 4.350 0.003 0.000 0.280 170 T C -0.421 174.058 174.700 -0.368 0.000 0.987 170 T CA -0.831 61.145 62.100 -0.207 0.000 0.966 170 T CB 0.492 69.322 68.868 -0.064 0.000 0.933 170 T HN 0.164 nan 8.240 nan 0.000 0.442 171 F N 1.912 121.903 119.950 0.067 0.000 2.311 171 F HA 0.421 4.950 4.527 0.004 0.000 0.371 171 F C 0.660 176.572 175.800 0.187 0.000 1.083 171 F CA -0.751 57.290 58.000 0.069 0.000 1.113 171 F CB 1.421 40.397 39.000 -0.039 0.000 1.349 171 F HN 0.545 nan 8.300 nan 0.000 0.470 172 T N 4.725 119.432 114.554 0.255 0.000 2.758 172 T HA 0.486 4.838 4.350 0.003 0.000 0.285 172 T C -0.045 174.703 174.700 0.080 0.000 0.981 172 T CA -0.516 61.707 62.100 0.205 0.000 0.965 172 T CB 0.884 69.819 68.868 0.112 0.000 0.927 172 T HN 0.303 nan 8.240 nan 0.000 0.448 173 L N 3.848 125.039 121.223 -0.054 0.000 2.290 173 L HA 0.537 4.880 4.340 0.003 0.000 0.284 173 L C -0.463 176.333 176.870 -0.123 0.000 1.078 173 L CA -0.715 53.995 54.840 -0.217 0.000 0.815 173 L CB 1.048 42.773 42.059 -0.558 0.000 1.162 173 L HN 0.344 nan 8.230 nan 0.000 0.435 174 V N 2.793 122.634 119.914 -0.122 0.000 2.487 174 V HA 0.228 4.350 4.120 0.003 0.000 0.298 174 V C -0.321 175.582 176.094 -0.319 0.000 1.028 174 V CA -0.712 61.432 62.300 -0.261 0.000 0.860 174 V CB 1.929 33.515 31.823 -0.395 0.000 0.991 174 V HN 0.867 nan 8.190 nan 0.000 0.427 175 C N 6.633 125.752 119.300 -0.301 0.000 2.255 175 C HA 0.616 5.078 4.460 0.003 0.000 0.326 175 C C -0.357 174.458 174.990 -0.291 0.000 1.258 175 C CA -0.650 58.252 59.018 -0.194 0.000 1.676 175 C CB -0.837 26.855 27.740 -0.080 0.000 2.314 175 C HN 0.755 nan 8.230 nan 0.000 0.509 176 Y N 4.994 125.341 120.300 0.078 0.000 2.452 176 Y HA 0.221 4.773 4.550 0.003 0.000 0.348 176 Y C 1.988 177.917 175.900 0.049 0.000 0.985 176 Y CA -0.008 58.115 58.100 0.039 0.000 1.214 176 Y CB 0.859 39.321 38.460 0.003 0.000 1.136 176 Y HN 0.819 nan 8.280 nan 0.000 0.523 177 T N -2.523 112.115 114.554 0.139 0.000 2.951 177 T HA -0.135 4.217 4.350 0.003 0.000 0.268 177 T C 1.167 175.923 174.700 0.092 0.000 1.073 177 T CA 1.273 63.430 62.100 0.096 0.000 1.134 177 T CB 0.009 68.911 68.868 0.058 0.000 0.884 177 T HN 0.429 nan 8.240 nan 0.000 0.479 178 D N 2.021 122.480 120.400 0.099 0.000 2.221 178 D HA -0.071 4.571 4.640 0.003 0.000 0.204 178 D C 1.531 177.873 176.300 0.071 0.000 0.982 178 D CA 0.978 55.019 54.000 0.069 0.000 0.857 178 D CB -0.393 40.438 40.800 0.053 0.000 0.934 178 D HN 0.438 nan 8.370 nan 0.000 0.475 179 D N -0.123 120.340 120.400 0.105 0.000 2.347 179 D HA 0.012 4.654 4.640 0.003 0.000 0.215 179 D C 0.614 176.973 176.300 0.098 0.000 0.976 179 D CA 0.118 54.181 54.000 0.104 0.000 0.884 179 D CB 0.202 41.092 40.800 0.150 0.000 0.915 179 D HN 0.301 nan 8.370 nan 0.000 0.526 180 I N 1.976 122.603 120.570 0.095 0.000 2.379 180 I HA 0.038 4.210 4.170 0.003 0.000 0.290 180 I C 0.582 176.721 176.117 0.036 0.000 1.063 180 I CA -0.189 61.161 61.300 0.084 0.000 1.351 180 I CB 0.491 38.544 38.000 0.089 0.000 1.410 180 I HN -0.387 nan 8.210 nan 0.000 0.505 181 K N 4.149 124.567 120.400 0.030 0.000 2.221 181 K HA 0.397 4.719 4.320 0.003 0.000 0.243 181 K C -0.238 176.349 176.600 -0.022 0.000 0.968 181 K CA -0.892 55.399 56.287 0.007 0.000 0.846 181 K CB 1.566 34.077 32.500 0.019 0.000 1.141 181 K HN 0.356 nan 8.250 nan 0.000 0.434 182 S N 0.401 116.084 115.700 -0.028 0.000 2.673 182 S HA 0.154 4.626 4.470 0.003 0.000 0.308 182 S C 1.156 175.739 174.600 -0.029 0.000 1.246 182 S CA 1.524 59.701 58.200 -0.039 0.000 1.077 182 S CB -0.550 62.635 63.200 -0.025 0.000 0.814 182 S HN 0.814 nan 8.310 nan 0.000 0.503 183 G N 3.722 112.495 108.800 -0.045 0.000 2.176 183 G HA2 -0.209 3.753 3.960 0.003 0.000 0.253 183 G HA3 -0.209 3.753 3.960 0.003 0.000 0.253 183 G C -0.300 174.609 174.900 0.015 0.000 0.979 183 G CA -0.099 44.991 45.100 -0.016 0.000 0.641 183 G HN 0.667 nan 8.290 nan 0.000 0.530 184 D N 0.661 121.074 120.400 0.022 0.000 2.493 184 D HA 0.383 5.026 4.640 0.003 0.000 0.240 184 D C 1.831 178.246 176.300 0.193 0.000 1.142 184 D CA 1.166 55.228 54.000 0.104 0.000 0.872 184 D CB 1.140 42.033 40.800 0.155 0.000 1.173 184 D HN 0.427 nan 8.370 nan 0.000 0.467 185 T N -0.666 113.987 114.554 0.164 0.000 3.023 185 T HA 0.241 4.593 4.350 0.003 0.000 0.253 185 T C 0.952 175.719 174.700 0.111 0.000 1.038 185 T CA -0.148 62.054 62.100 0.169 0.000 0.962 185 T CB 0.187 69.116 68.868 0.101 0.000 1.018 185 T HN 0.248 nan 8.240 nan 0.000 0.521 186 I N 2.147 122.773 120.570 0.094 0.000 2.378 186 I HA 0.464 4.636 4.170 0.003 0.000 0.291 186 I C -1.064 175.044 176.117 -0.015 0.000 0.992 186 I CA -1.366 59.940 61.300 0.010 0.000 1.154 186 I CB 2.062 40.072 38.000 0.016 0.000 1.315 186 I HN 0.071 nan 8.210 nan 0.000 0.448 187 L N 7.893 129.005 121.223 -0.186 0.000 2.257 187 L HA 0.370 4.712 4.340 0.003 0.000 0.290 187 L C -0.228 176.571 176.870 -0.118 0.000 1.044 187 L CA -0.062 54.644 54.840 -0.224 0.000 0.810 187 L CB 0.628 42.369 42.059 -0.531 0.000 1.193 187 L HN 0.481 nan 8.230 nan 0.000 0.425 188 K N 6.168 126.547 120.400 -0.035 0.000 2.240 188 K HA 0.558 4.880 4.320 0.003 0.000 0.271 188 K C -1.571 175.012 176.600 -0.027 0.000 1.018 188 K CA -0.535 55.725 56.287 -0.045 0.000 0.874 188 K CB 0.685 33.184 32.500 -0.001 0.000 1.098 188 K HN 0.682 nan 8.250 nan 0.000 0.458 189 L N 4.739 125.899 121.223 -0.106 0.000 2.346 189 L HA 0.412 4.754 4.340 0.003 0.000 0.276 189 L C -1.018 175.778 176.870 -0.122 0.000 1.006 189 L CA -1.201 53.596 54.840 -0.072 0.000 0.817 189 L CB 1.225 43.206 42.059 -0.131 0.000 1.272 189 L HN 0.554 nan 8.230 nan 0.000 0.421 190 Y N 2.652 122.951 120.300 -0.001 0.000 2.326 190 Y HA 0.308 4.861 4.550 0.004 0.000 0.337 190 Y C 0.059 175.964 175.900 0.008 0.000 1.023 190 Y CA -0.554 57.582 58.100 0.060 0.000 1.143 190 Y CB 1.624 40.207 38.460 0.206 0.000 1.183 190 Y HN 0.352 nan 8.280 nan 0.000 0.485 191 L N 6.046 127.343 121.223 0.123 0.000 2.433 191 L HA 0.313 4.655 4.340 0.003 0.000 0.275 191 L C -0.571 176.415 176.870 0.193 0.000 1.128 191 L CA -0.231 54.672 54.840 0.104 0.000 0.875 191 L CB -0.091 42.014 42.059 0.076 0.000 1.171 191 L HN 0.417 nan 8.230 nan 0.000 0.463 192 R N 5.456 126.060 120.500 0.173 0.000 2.229 192 R HA 0.261 4.603 4.340 0.003 0.000 0.332 192 R C -1.294 175.124 176.300 0.197 0.000 0.989 192 R CA -0.479 55.725 56.100 0.173 0.000 0.842 192 R CB 0.764 31.139 30.300 0.125 0.000 1.119 192 R HN 0.551 nan 8.270 nan 0.000 0.456 193 Y N 2.811 123.120 120.300 0.015 0.000 2.356 193 Y HA 0.369 4.921 4.550 0.004 0.000 0.334 193 Y C -0.678 175.136 175.900 -0.143 0.000 0.958 193 Y CA -1.371 56.665 58.100 -0.107 0.000 1.196 193 Y CB 0.865 39.323 38.460 -0.003 0.000 1.137 193 Y HN 0.389 nan 8.280 nan 0.000 0.485 194 K N 5.857 126.195 120.400 -0.103 0.000 2.323 194 K HA 0.636 4.958 4.320 0.003 0.000 0.259 194 K C -1.726 174.672 176.600 -0.337 0.000 0.947 194 K CA -0.724 55.419 56.287 -0.240 0.000 0.819 194 K CB 1.287 33.714 32.500 -0.122 0.000 1.109 194 K HN 0.488 nan 8.250 nan 0.000 0.429 195 V N 3.821 123.473 119.914 -0.436 0.000 2.394 195 V HA 0.155 4.277 4.120 0.003 0.000 0.282 195 V C 0.085 176.009 176.094 -0.283 0.000 1.031 195 V CA -0.649 61.385 62.300 -0.443 0.000 0.881 195 V CB 1.334 32.865 31.823 -0.487 0.000 0.982 195 V HN 0.803 nan 8.190 nan 0.000 0.451 196 E N 4.073 124.131 120.200 -0.236 0.000 1.856 196 E HA 0.258 4.610 4.350 0.003 0.000 0.263 196 E C -0.841 175.685 176.600 -0.124 0.000 1.137 196 E CA 0.001 56.315 56.400 -0.144 0.000 1.007 196 E CB 0.131 29.771 29.700 -0.102 0.000 1.117 196 E HN 0.751 nan 8.360 nan 0.000 0.438 197 D N 1.400 121.730 120.400 -0.117 0.000 2.692 197 D HA 0.122 4.764 4.640 0.003 0.000 0.290 197 D C -1.018 175.239 176.300 -0.071 0.000 1.281 197 D CA -0.534 53.416 54.000 -0.084 0.000 0.804 197 D CB 1.292 42.042 40.800 -0.084 0.000 1.331 197 D HN 0.124 nan 8.370 nan 0.000 0.432 198 E N 0.715 120.885 120.200 -0.050 0.000 2.390 198 E HA 0.195 4.548 4.350 0.003 0.000 0.261 198 E C -1.587 174.987 176.600 -0.044 0.000 1.076 198 E CA -1.298 55.077 56.400 -0.042 0.000 0.905 198 E CB 0.613 30.295 29.700 -0.029 0.000 0.984 198 E HN 0.188 nan 8.360 nan 0.000 0.427 199 P HA -0.187 nan 4.420 nan 0.000 0.216 199 P C 0.974 178.258 177.300 -0.026 0.000 1.153 199 P CA 2.025 65.102 63.100 -0.038 0.000 0.858 199 P CB 0.201 31.883 31.700 -0.031 0.000 0.789 200 A N -0.069 122.740 122.820 -0.019 0.000 1.898 200 A HA -0.073 4.249 4.320 0.003 0.000 0.216 200 A C 2.338 179.918 177.584 -0.007 0.000 1.181 200 A CA 2.053 54.084 52.037 -0.010 0.000 0.620 200 A CB -1.571 17.425 19.000 -0.008 0.000 0.819 200 A HN 0.196 nan 8.150 nan 0.000 0.442 201 A N -0.178 122.635 122.820 -0.011 0.000 1.930 201 A HA -0.028 4.294 4.320 0.003 0.000 0.217 201 A C 2.090 179.672 177.584 -0.005 0.000 1.175 201 A CA 1.381 53.414 52.037 -0.006 0.000 0.627 201 A CB -0.583 18.410 19.000 -0.010 0.000 0.815 201 A HN 0.497 nan 8.150 nan 0.000 0.443 202 I N -0.140 120.416 120.570 -0.023 0.000 2.142 202 I HA -0.300 3.872 4.170 0.003 0.000 0.240 202 I C 2.973 179.093 176.117 0.005 0.000 1.078 202 I CA 1.147 62.431 61.300 -0.027 0.000 1.343 202 I CB -0.379 37.577 38.000 -0.074 0.000 1.046 202 I HN 0.345 nan 8.210 nan 0.000 0.405 203 A N 0.584 123.405 122.820 0.001 0.000 1.978 203 A HA -0.267 4.055 4.320 0.003 0.000 0.220 203 A C 2.311 179.913 177.584 0.030 0.000 1.170 203 A CA 2.287 54.334 52.037 0.017 0.000 0.636 203 A CB -1.015 17.991 19.000 0.011 0.000 0.810 203 A HN 0.524 nan 8.150 nan 0.000 0.448 204 E N 0.015 120.230 120.200 0.026 0.000 2.435 204 E HA 0.058 4.410 4.350 0.003 0.000 0.195 204 E C 1.106 177.730 176.600 0.039 0.000 1.029 204 E CA 0.123 56.541 56.400 0.029 0.000 0.865 204 E CB -0.474 29.238 29.700 0.020 0.000 0.833 204 E HN 0.735 nan 8.360 nan 0.000 0.510 205 R N -0.653 119.880 120.500 0.054 0.000 2.489 205 R HA 0.465 4.807 4.340 0.003 0.000 0.287 205 R C 0.442 176.781 176.300 0.065 0.000 1.053 205 R CA 0.601 56.744 56.100 0.071 0.000 1.036 205 R CB 0.897 31.271 30.300 0.123 0.000 0.966 205 R HN 0.326 nan 8.270 nan 0.000 0.432 206 A N 2.091 124.936 122.820 0.042 0.000 2.665 206 A HA 0.121 4.443 4.320 0.003 0.000 0.268 206 A C -0.160 177.422 177.584 -0.003 0.000 1.044 206 A CA -0.349 51.704 52.037 0.027 0.000 0.993 206 A CB 0.771 19.787 19.000 0.026 0.000 1.229 206 A HN 0.564 nan 8.150 nan 0.000 0.576 207 T N 1.410 115.951 114.554 -0.021 0.000 2.743 207 T HA 0.329 4.681 4.350 0.003 0.000 0.293 207 T C 0.189 174.815 174.700 -0.122 0.000 0.945 207 T CA -0.253 61.809 62.100 -0.064 0.000 1.030 207 T CB 0.824 69.653 68.868 -0.066 0.000 0.912 207 T HN 0.473 nan 8.240 nan 0.000 0.483 208 R N 2.526 122.947 120.500 -0.132 0.000 2.442 208 R HA 0.359 4.701 4.340 0.003 0.000 0.291 208 R C -0.215 175.907 176.300 -0.296 0.000 1.069 208 R CA 0.138 56.124 56.100 -0.189 0.000 1.022 208 R CB 0.404 30.618 30.300 -0.144 0.000 0.976 208 R HN 0.601 nan 8.270 nan 0.000 0.443 209 T N 1.670 115.950 114.554 -0.458 0.000 2.900 209 T HA 0.423 4.775 4.350 0.003 0.000 0.303 209 T C -1.498 172.799 174.700 -0.671 0.000 1.142 209 T CA -0.607 61.137 62.100 -0.593 0.000 1.007 209 T CB 1.275 69.712 68.868 -0.719 0.000 1.156 209 T HN 0.702 nan 8.240 nan 0.000 0.490 210 S N 1.776 117.092 115.700 -0.640 0.000 2.526 210 S HA 0.899 5.371 4.470 0.003 0.000 0.293 210 S C -0.998 173.250 174.600 -0.586 0.000 1.092 210 S CA -0.656 57.098 58.200 -0.743 0.000 0.980 210 S CB 1.778 64.103 63.200 -1.458 0.000 1.048 210 S HN 0.672 nan 8.310 nan 0.000 0.483 211 S N 1.102 116.605 115.700 -0.328 0.000 2.556 211 S HA 0.652 5.124 4.470 0.003 0.000 0.271 211 S C -1.415 173.051 174.600 -0.224 0.000 1.135 211 S CA -0.752 57.299 58.200 -0.248 0.000 0.858 211 S CB 0.612 63.789 63.200 -0.039 0.000 1.114 211 S HN 0.608 nan 8.310 nan 0.000 0.468 212 F N 2.075 121.992 119.950 -0.056 0.000 2.394 212 F HA 0.499 5.028 4.527 0.003 0.000 0.340 212 F C 0.838 176.551 175.800 -0.145 0.000 1.105 212 F CA -0.366 57.599 58.000 -0.059 0.000 1.124 212 F CB 0.909 39.889 39.000 -0.034 0.000 1.145 212 F HN 0.118 nan 8.300 nan 0.000 0.505 213 K N 2.662 123.068 120.400 0.011 0.000 2.376 213 K HA 0.719 5.041 4.320 0.003 0.000 0.257 213 K C -0.933 175.507 176.600 -0.267 0.000 0.939 213 K CA -0.624 55.556 56.287 -0.177 0.000 0.809 213 K CB 2.092 34.467 32.500 -0.208 0.000 1.121 213 K HN 0.639 nan 8.250 nan 0.000 0.425 214 A N 3.472 126.051 122.820 -0.402 0.000 2.317 214 A HA 0.713 5.035 4.320 0.003 0.000 0.327 214 A C -1.405 175.869 177.584 -0.516 0.000 1.178 214 A CA -0.569 51.262 52.037 -0.344 0.000 0.817 214 A CB 0.462 19.305 19.000 -0.261 0.000 1.189 214 A HN 0.608 nan 8.150 nan 0.000 0.489 215 Y N 0.728 120.982 120.300 -0.078 0.000 2.361 215 Y HA 0.368 4.920 4.550 0.003 0.000 0.337 215 Y C 0.372 176.255 175.900 -0.028 0.000 0.965 215 Y CA -0.640 57.432 58.100 -0.045 0.000 1.091 215 Y CB 1.774 40.205 38.460 -0.048 0.000 1.182 215 Y HN 0.644 nan 8.280 nan 0.000 0.450 216 E N 4.853 125.113 120.200 0.100 0.000 2.180 216 E HA 0.163 4.515 4.350 0.003 0.000 0.283 216 E C 0.242 176.894 176.600 0.086 0.000 1.061 216 E CA 0.010 56.458 56.400 0.080 0.000 0.861 216 E CB 0.675 30.405 29.700 0.051 0.000 1.056 216 E HN 0.845 nan 8.360 nan 0.000 0.407 217 I N 1.304 121.918 120.570 0.074 0.000 3.941 217 I HA 0.092 4.264 4.170 0.003 0.000 0.335 217 I C 1.395 177.525 176.117 0.022 0.000 1.402 217 I CA -0.193 61.128 61.300 0.035 0.000 1.112 217 I CB 0.231 38.231 38.000 -0.000 0.000 1.043 217 I HN 0.191 nan 8.210 nan 0.000 0.395 218 S N 0.973 116.700 115.700 0.044 0.000 2.383 218 S HA -0.226 4.246 4.470 0.003 0.000 0.229 218 S C 1.828 176.448 174.600 0.034 0.000 1.030 218 S CA 1.301 59.528 58.200 0.045 0.000 1.002 218 S CB -0.602 62.632 63.200 0.056 0.000 0.829 218 S HN 0.690 nan 8.310 nan 0.000 0.467 219 Q N 0.504 120.322 119.800 0.029 0.000 2.172 219 Q HA 0.150 4.492 4.340 0.003 0.000 0.200 219 Q C 2.218 178.231 176.000 0.021 0.000 0.964 219 Q CA 1.224 57.042 55.803 0.025 0.000 0.855 219 Q CB -0.335 28.417 28.738 0.023 0.000 0.918 219 Q HN 0.620 nan 8.270 nan 0.000 0.444 220 I N 0.433 121.009 120.570 0.010 0.000 2.286 220 I HA -0.253 3.920 4.170 0.003 0.000 0.245 220 I C 2.105 178.234 176.117 0.020 0.000 1.104 220 I CA 0.861 62.162 61.300 0.002 0.000 1.397 220 I CB -0.138 37.841 38.000 -0.034 0.000 1.072 220 I HN 0.178 nan 8.210 nan 0.000 0.417 221 L N 0.135 121.352 121.223 -0.009 0.000 2.042 221 L HA -0.225 4.117 4.340 0.003 0.000 0.210 221 L C 2.841 179.773 176.870 0.103 0.000 1.076 221 L CA 1.163 56.005 54.840 0.004 0.000 0.749 221 L CB -0.601 41.421 42.059 -0.061 0.000 0.893 221 L HN 0.209 nan 8.230 nan 0.000 0.432 222 R N 0.078 120.617 120.500 0.065 0.000 2.080 222 R HA -0.153 4.189 4.340 0.003 0.000 0.236 222 R C 2.151 178.483 176.300 0.054 0.000 1.137 222 R CA 1.288 57.422 56.100 0.057 0.000 0.943 222 R CB -0.784 29.540 30.300 0.039 0.000 0.846 222 R HN 0.374 nan 8.270 nan 0.000 0.431 223 E N -0.135 120.098 120.200 0.054 0.000 2.077 223 E HA -0.202 4.150 4.350 0.003 0.000 0.193 223 E C 1.871 178.503 176.600 0.055 0.000 0.989 223 E CA 0.968 57.394 56.400 0.044 0.000 0.800 223 E CB -0.428 29.297 29.700 0.041 0.000 0.746 223 E HN 0.411 nan 8.360 nan 0.000 0.452 224 Y N 1.797 122.081 120.300 -0.026 0.000 2.165 224 Y HA -0.233 4.319 4.550 0.004 0.000 0.286 224 Y C 2.347 178.234 175.900 -0.020 0.000 1.155 224 Y CA 2.147 60.230 58.100 -0.028 0.000 1.164 224 Y CB -0.483 37.944 38.460 -0.055 0.000 0.978 224 Y HN -0.078 nan 8.280 nan 0.000 0.513 225 T N 1.415 115.907 114.554 -0.104 0.000 2.777 225 T HA -0.148 4.204 4.350 0.003 0.000 0.266 225 T C 1.965 176.567 174.700 -0.162 0.000 1.040 225 T CA 1.736 63.731 62.100 -0.174 0.000 1.141 225 T CB -0.447 68.424 68.868 0.004 0.000 0.868 225 T HN 0.335 nan 8.240 nan 0.000 0.444 226 L N 0.345 121.514 121.223 -0.090 0.000 2.056 226 L HA -0.071 4.271 4.340 0.003 0.000 0.207 226 L C 2.722 179.538 176.870 -0.091 0.000 1.078 226 L CA 1.071 55.870 54.840 -0.067 0.000 0.749 226 L CB -0.376 41.665 42.059 -0.030 0.000 0.901 226 L HN 0.101 nan 8.230 nan 0.000 0.433 227 K N -0.208 120.124 120.400 -0.114 0.000 2.098 227 K HA -0.021 4.301 4.320 0.003 0.000 0.203 227 K C 2.320 178.827 176.600 -0.156 0.000 1.051 227 K CA 1.547 57.773 56.287 -0.101 0.000 0.957 227 K CB -0.218 32.247 32.500 -0.059 0.000 0.738 227 K HN 0.360 nan 8.250 nan 0.000 0.447 228 S N -0.731 114.786 115.700 -0.306 0.000 2.458 228 S HA 0.078 4.550 4.470 0.003 0.000 0.223 228 S C 1.603 176.062 174.600 -0.234 0.000 1.019 228 S CA 0.918 58.921 58.200 -0.329 0.000 0.937 228 S CB 0.101 62.901 63.200 -0.667 0.000 0.788 228 S HN 0.394 nan 8.310 nan 0.000 0.511 229 G N 0.684 109.352 108.800 -0.220 0.000 2.184 229 G HA2 -0.223 3.739 3.960 0.003 0.000 0.264 229 G HA3 -0.223 3.739 3.960 0.003 0.000 0.264 229 G C -0.065 174.766 174.900 -0.116 0.000 0.975 229 G CA 0.309 45.331 45.100 -0.131 0.000 0.642 229 G HN 0.568 nan 8.290 nan 0.000 0.536 230 Q N 0.362 120.053 119.800 -0.182 0.000 2.259 230 Q HA 0.438 4.780 4.340 0.003 0.000 0.249 230 Q C 1.836 177.840 176.000 0.008 0.000 0.914 230 Q CA 0.478 56.245 55.803 -0.059 0.000 0.904 230 Q CB 1.231 29.975 28.738 0.010 0.000 1.213 230 Q HN 0.518 nan 8.270 nan 0.000 0.428 231 T N -0.821 113.773 114.554 0.067 0.000 2.915 231 T HA -0.089 4.263 4.350 0.003 0.000 0.269 231 T C 0.415 175.217 174.700 0.169 0.000 1.071 231 T CA 0.994 63.151 62.100 0.094 0.000 1.132 231 T CB 0.068 68.984 68.868 0.081 0.000 0.878 231 T HN 0.638 nan 8.240 nan 0.000 0.479 232 K N 0.010 120.551 120.400 0.236 0.000 2.587 232 K HA 0.552 4.874 4.320 0.003 0.000 0.276 232 K C -3.567 173.197 176.600 0.274 0.000 0.956 232 K CA -2.169 54.276 56.287 0.263 0.000 0.857 232 K CB 1.146 33.824 32.500 0.296 0.000 1.431 232 K HN -0.163 nan 8.250 nan 0.000 0.420 233 P HA 0.112 nan 4.420 nan 0.000 0.276 233 P C 0.006 177.340 177.300 0.058 0.000 1.244 233 P CA -0.394 62.629 63.100 -0.129 0.000 0.801 233 P CB 1.549 32.847 31.700 -0.670 0.000 1.006 234 A N 2.900 125.761 122.820 0.069 0.000 1.897 234 A HA -0.031 4.292 4.320 0.003 0.000 0.215 234 A C 0.935 178.569 177.584 0.083 0.000 1.181 234 A CA 1.465 53.555 52.037 0.088 0.000 0.620 234 A CB -0.544 18.497 19.000 0.068 0.000 0.821 234 A HN 0.717 nan 8.150 nan 0.000 0.443 235 K N -1.532 118.884 120.400 0.027 0.000 2.536 235 K HA 0.724 5.047 4.320 0.003 0.000 0.269 235 K C -1.549 175.017 176.600 -0.056 0.000 0.965 235 K CA -0.756 55.545 56.287 0.024 0.000 0.860 235 K CB 1.448 33.963 32.500 0.025 0.000 1.423 235 K HN 0.048 nan 8.250 nan 0.000 0.438 236 I N 2.131 122.676 120.570 -0.040 0.000 2.378 236 I HA 0.258 4.431 4.170 0.003 0.000 0.291 236 I C -0.283 175.801 176.117 -0.055 0.000 0.992 236 I CA -0.766 60.475 61.300 -0.097 0.000 1.154 236 I CB 2.111 40.048 38.000 -0.105 0.000 1.315 236 I HN 0.823 nan 8.210 nan 0.000 0.448 237 T N 4.571 119.081 114.554 -0.073 0.000 2.859 237 T HA 0.641 4.994 4.350 0.003 0.000 0.281 237 T C -0.446 174.201 174.700 -0.088 0.000 1.005 237 T CA -0.743 61.322 62.100 -0.057 0.000 1.025 237 T CB 1.737 70.569 68.868 -0.061 0.000 0.977 237 T HN 0.222 nan 8.240 nan 0.000 0.458 238 I N 3.460 124.002 120.570 -0.046 0.000 2.382 238 I HA 0.321 4.493 4.170 0.003 0.000 0.286 238 I C -0.360 175.737 176.117 -0.034 0.000 1.002 238 I CA -1.091 60.169 61.300 -0.067 0.000 1.135 238 I CB 1.457 39.424 38.000 -0.055 0.000 1.288 238 I HN 0.532 nan 8.210 nan 0.000 0.448 239 V N 5.770 125.583 119.914 -0.169 0.000 2.364 239 V HA 0.685 4.807 4.120 0.003 0.000 0.272 239 V C 0.536 176.635 176.094 0.009 0.000 1.036 239 V CA -0.479 61.725 62.300 -0.160 0.000 0.880 239 V CB 1.182 32.682 31.823 -0.537 0.000 0.991 239 V HN 0.855 nan 8.190 nan 0.000 0.460 240 A N 4.497 127.384 122.820 0.111 0.000 2.355 240 A HA 0.671 4.993 4.320 0.003 0.000 0.317 240 A C -0.421 177.264 177.584 0.167 0.000 1.094 240 A CA -0.710 51.424 52.037 0.162 0.000 0.764 240 A CB 1.190 20.308 19.000 0.197 0.000 1.230 240 A HN 0.758 nan 8.150 nan 0.000 0.448 241 Q N 1.635 121.543 119.800 0.179 0.000 2.337 241 Q HA 0.323 4.665 4.340 0.003 0.000 0.255 241 Q C -0.307 175.796 176.000 0.171 0.000 0.997 241 Q CA -0.087 55.812 55.803 0.160 0.000 0.925 241 Q CB 0.902 29.732 28.738 0.153 0.000 1.212 241 Q HN 0.792 nan 8.270 nan 0.000 0.436 242 Q N 1.925 121.812 119.800 0.145 0.000 2.394 242 Q HA 0.554 4.896 4.340 0.003 0.000 0.273 242 Q C -1.160 174.904 176.000 0.106 0.000 1.089 242 Q CA -1.057 54.831 55.803 0.140 0.000 0.812 242 Q CB 1.859 30.683 28.738 0.144 0.000 1.353 242 Q HN 0.272 nan 8.270 nan 0.000 0.438 243 N N 1.132 119.891 118.700 0.099 0.000 2.519 243 N HA 0.133 4.875 4.740 0.003 0.000 0.286 243 N C -0.630 174.882 175.510 0.003 0.000 1.079 243 N CA -0.237 52.858 53.050 0.075 0.000 0.878 243 N CB 1.893 40.447 38.487 0.112 0.000 1.375 243 N HN 0.818 nan 8.380 nan 0.000 0.514 244 E N 1.970 122.077 120.200 -0.154 0.000 2.482 244 E HA -0.043 4.309 4.350 0.003 0.000 0.196 244 E C 0.093 176.397 176.600 -0.493 0.000 1.047 244 E CA 0.809 56.988 56.400 -0.368 0.000 0.869 244 E CB 0.357 29.716 29.700 -0.569 0.000 0.836 244 E HN 0.625 nan 8.360 nan 0.000 0.520 245 Y N 0.145 120.475 120.300 0.050 0.000 2.581 245 Y HA 0.138 4.690 4.550 0.003 0.000 0.271 245 Y C 0.604 176.529 175.900 0.040 0.000 1.100 245 Y CA -0.133 57.990 58.100 0.039 0.000 1.281 245 Y CB 0.472 38.951 38.460 0.032 0.000 1.237 245 Y HN 0.066 nan 8.280 nan 0.000 0.514 246 N N -2.292 116.516 118.700 0.180 0.000 3.020 246 N HA 0.172 4.914 4.740 0.003 0.000 0.248 246 N C -1.082 174.494 175.510 0.111 0.000 1.480 246 N CA -0.758 52.369 53.050 0.128 0.000 0.874 246 N CB 0.316 38.874 38.487 0.118 0.000 1.433 246 N HN -0.228 nan 8.380 nan 0.000 0.530 247 N N -1.152 117.605 118.700 0.096 0.000 2.327 247 N HA 0.184 4.926 4.740 0.003 0.000 0.231 247 N C -1.199 174.354 175.510 0.071 0.000 1.130 247 N CA -0.050 53.059 53.050 0.098 0.000 0.845 247 N CB 0.095 38.644 38.487 0.102 0.000 1.073 247 N HN 0.346 nan 8.380 nan 0.000 0.496 248 K N 0.765 121.206 120.400 0.069 0.000 2.264 248 K HA 0.103 4.425 4.320 0.003 0.000 0.277 248 K C 0.630 177.261 176.600 0.052 0.000 1.067 248 K CA -0.447 55.869 56.287 0.048 0.000 0.900 248 K CB 1.654 34.181 32.500 0.045 0.000 1.124 248 K HN 0.028 nan 8.250 nan 0.000 0.469 249 L N 2.723 123.966 121.223 0.034 0.000 2.012 249 L HA -0.167 4.175 4.340 0.003 0.000 0.210 249 L C 1.299 178.194 176.870 0.041 0.000 1.073 249 L CA 1.993 56.856 54.840 0.038 0.000 0.748 249 L CB -0.019 42.047 42.059 0.012 0.000 0.891 249 L HN 0.589 nan 8.230 nan 0.000 0.431 250 E N 0.389 120.607 120.200 0.029 0.000 2.416 250 E HA -0.017 4.335 4.350 0.003 0.000 0.189 250 E C 0.041 176.661 176.600 0.033 0.000 1.091 250 E CA 0.009 56.425 56.400 0.027 0.000 0.889 250 E CB -0.793 28.916 29.700 0.016 0.000 1.015 250 E HN 0.566 nan 8.360 nan 0.000 0.479 251 D N 0.780 121.207 120.400 0.045 0.000 2.341 251 D HA -0.012 4.630 4.640 0.003 0.000 0.245 251 D C 1.152 177.484 176.300 0.054 0.000 1.106 251 D CA 0.238 54.268 54.000 0.050 0.000 0.905 251 D CB 1.292 42.133 40.800 0.069 0.000 1.202 251 D HN 0.022 nan 8.370 nan 0.000 0.426 252 T N -0.423 114.159 114.554 0.046 0.000 3.051 252 T HA -0.077 4.275 4.350 0.003 0.000 0.269 252 T C 1.598 176.338 174.700 0.067 0.000 1.127 252 T CA 0.533 62.660 62.100 0.045 0.000 1.107 252 T CB 0.072 68.957 68.868 0.028 0.000 0.898 252 T HN 0.153 nan 8.240 nan 0.000 0.517 253 S N 0.990 116.748 115.700 0.095 0.000 2.562 253 S HA 0.104 4.577 4.470 0.003 0.000 0.221 253 S C 0.753 175.436 174.600 0.138 0.000 0.975 253 S CA -0.034 58.260 58.200 0.156 0.000 0.918 253 S CB -0.184 63.183 63.200 0.278 0.000 0.772 253 S HN 0.584 nan 8.310 nan 0.000 0.531 254 T N 3.933 118.550 114.554 0.105 0.000 2.814 254 T HA 0.420 4.772 4.350 0.003 0.000 0.297 254 T C 0.140 174.889 174.700 0.082 0.000 0.956 254 T CA -0.021 62.135 62.100 0.094 0.000 1.123 254 T CB 0.008 68.928 68.868 0.085 0.000 0.902 254 T HN 0.358 nan 8.240 nan 0.000 0.528 255 I N -0.107 120.510 120.570 0.079 0.000 2.846 255 I HA 0.663 4.835 4.170 0.003 0.000 0.307 255 I C -0.224 175.935 176.117 0.070 0.000 1.053 255 I CA -1.328 60.011 61.300 0.065 0.000 1.050 255 I CB 2.136 40.166 38.000 0.050 0.000 1.239 255 I HN 0.367 nan 8.210 nan 0.000 0.439 256 E N 3.562 123.798 120.200 0.059 0.000 2.152 256 E HA 0.247 4.600 4.350 0.003 0.000 0.285 256 E C -0.979 175.637 176.600 0.027 0.000 1.043 256 E CA -0.539 55.899 56.400 0.063 0.000 0.839 256 E CB 0.947 30.686 29.700 0.065 0.000 1.069 256 E HN 0.537 nan 8.360 nan 0.000 0.399 257 K N 3.253 123.671 120.400 0.031 0.000 2.221 257 K HA 0.392 4.714 4.320 0.003 0.000 0.258 257 K C -1.465 175.097 176.600 -0.064 0.000 0.944 257 K CA -0.796 55.455 56.287 -0.060 0.000 0.823 257 K CB 1.530 33.962 32.500 -0.113 0.000 1.113 257 K HN 0.278 nan 8.250 nan 0.000 0.431 258 V N 5.165 124.984 119.914 -0.157 0.000 2.370 258 V HA 0.335 4.457 4.120 0.003 0.000 0.283 258 V C -1.109 174.879 176.094 -0.176 0.000 1.023 258 V CA -0.677 61.564 62.300 -0.098 0.000 0.857 258 V CB 0.629 32.401 31.823 -0.085 0.000 0.985 258 V HN 0.649 nan 8.190 nan 0.000 0.443 259 Y N 2.356 122.625 120.300 -0.052 0.000 2.387 259 Y HA 0.538 5.089 4.550 0.003 0.000 0.336 259 Y C 0.594 176.471 175.900 -0.039 0.000 1.067 259 Y CA -0.778 57.300 58.100 -0.037 0.000 1.114 259 Y CB 1.482 39.920 38.460 -0.036 0.000 1.208 259 Y HN 0.566 nan 8.280 nan 0.000 0.458 260 E N 3.515 123.784 120.200 0.115 0.000 2.183 260 E HA 0.549 4.901 4.350 0.003 0.000 0.271 260 E C -1.206 175.441 176.600 0.079 0.000 0.919 260 E CA -0.630 55.808 56.400 0.063 0.000 0.781 260 E CB 2.266 31.986 29.700 0.033 0.000 1.140 260 E HN 0.488 nan 8.360 nan 0.000 0.402 261 I N 2.442 123.050 120.570 0.062 0.000 2.410 261 I HA 0.149 4.321 4.170 0.003 0.000 0.286 261 I C -0.055 176.112 176.117 0.084 0.000 1.009 261 I CA -0.543 60.806 61.300 0.081 0.000 1.111 261 I CB 1.524 39.570 38.000 0.076 0.000 1.262 261 I HN 0.338 nan 8.210 nan 0.000 0.443 262 E N 5.218 125.467 120.200 0.082 0.000 2.324 262 E HA 0.023 4.375 4.350 0.003 0.000 0.271 262 E C -1.185 175.480 176.600 0.108 0.000 1.028 262 E CA -0.105 56.342 56.400 0.079 0.000 0.890 262 E CB 0.960 30.689 29.700 0.049 0.000 1.004 262 E HN 0.352 nan 8.360 nan 0.000 0.431 263 Y N 4.585 124.881 120.300 -0.008 0.000 2.383 263 Y HA 0.144 4.696 4.550 0.004 0.000 0.344 263 Y C -0.527 175.372 175.900 -0.001 0.000 0.986 263 Y CA -0.520 57.573 58.100 -0.012 0.000 1.175 263 Y CB 0.353 38.788 38.460 -0.042 0.000 1.152 263 Y HN 0.216 nan 8.280 nan 0.000 0.511 264 K N 4.196 124.274 120.400 -0.536 0.000 2.208 264 K HA 0.548 4.870 4.320 0.003 0.000 0.247 264 K C -0.402 175.869 176.600 -0.549 0.000 0.953 264 K CA -0.602 55.451 56.287 -0.389 0.000 0.837 264 K CB 1.767 34.141 32.500 -0.211 0.000 1.131 264 K HN 0.771 nan 8.250 nan 0.000 0.431 265 T N -3.433 110.945 114.554 -0.292 0.000 2.865 265 T HA 0.531 4.883 4.350 0.003 0.000 0.294 265 T C 0.929 175.566 174.700 -0.104 0.000 1.119 265 T CA -0.509 61.473 62.100 -0.197 0.000 1.007 265 T CB 1.712 70.524 68.868 -0.093 0.000 1.225 265 T HN 0.343 nan 8.240 nan 0.000 0.515 266 A N 0.248 123.026 122.820 -0.070 0.000 2.015 266 A HA 0.161 4.484 4.320 0.003 0.000 0.219 266 A C 0.952 178.520 177.584 -0.027 0.000 1.163 266 A CA 1.001 53.011 52.037 -0.046 0.000 0.646 266 A CB -0.833 18.146 19.000 -0.035 0.000 0.806 266 A HN 0.854 nan 8.150 nan 0.000 0.448 267 E N 0.000 120.191 120.200 -0.015 0.000 2.725 267 E HA 0.000 4.352 4.350 0.003 0.000 0.291 267 E CA 0.000 56.401 56.400 0.002 0.000 0.976 267 E CB 0.000 29.711 29.700 0.018 0.000 0.812 267 E HN 0.000 nan 8.360 nan 0.000 0.440