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 1m8g_1_A DATA FIRST_RESID 4 DATA SEQUENCE MRGLLVGKMQ PFHRGHLQVI KSILEEVDEL IICIGSAQLS HSIRDPFTAG DATA SEQUENCE ERVMMLTKAL SENGIPASRY YIIPVQDIEC NALWVGHIKM LTPPFDRVYS DATA SEQUENCE GNPLVQRLFS EDGYEVTAPP LFYRDRYSGT EVRRRMLDDG DWRSLLPESV DATA SEQUENCE VEVIDEINGV ERIKHLA 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.369 176.300 0.114 0.000 1.140 4 M CA 0.000 55.352 55.300 0.088 0.000 0.988 4 M CB 0.000 32.649 32.600 0.081 0.000 1.302 5 R N 2.182 122.766 120.500 0.140 0.000 2.534 5 R HA 0.919 5.258 4.340 -0.002 0.000 0.301 5 R C -0.215 176.212 176.300 0.211 0.000 0.961 5 R CA -0.362 55.839 56.100 0.168 0.000 0.871 5 R CB 1.911 32.307 30.300 0.160 0.000 1.170 5 R HN 0.929 nan 8.270 nan 0.000 0.446 6 G N 2.248 111.169 108.800 0.202 0.000 2.552 6 G HA2 0.571 4.530 3.960 -0.002 0.000 0.324 6 G HA3 0.571 4.530 3.960 -0.002 0.000 0.324 6 G C -1.718 173.224 174.900 0.069 0.000 1.217 6 G CA -0.552 44.700 45.100 0.254 0.000 0.989 6 G HN 0.477 nan 8.290 nan 0.000 0.490 7 L N -0.131 121.066 121.223 -0.043 0.000 2.438 7 L HA 0.797 5.136 4.340 -0.002 0.000 0.270 7 L C -1.558 175.219 176.870 -0.156 0.000 0.972 7 L CA -0.835 53.809 54.840 -0.327 0.000 0.831 7 L CB 2.023 43.450 42.059 -1.053 0.000 1.273 7 L HN 0.481 nan 8.230 nan 0.000 0.405 8 L N 5.820 126.981 121.223 -0.103 0.000 2.385 8 L HA 0.838 5.177 4.340 -0.002 0.000 0.273 8 L C -1.479 175.379 176.870 -0.020 0.000 0.990 8 L CA -0.344 54.484 54.840 -0.020 0.000 0.821 8 L CB 2.157 44.220 42.059 0.006 0.000 1.279 8 L HN 0.432 nan 8.230 nan 0.000 0.412 9 V N 3.997 123.937 119.914 0.043 0.000 2.604 9 V HA 1.004 5.123 4.120 -0.002 0.000 0.305 9 V C 0.252 176.416 176.094 0.117 0.000 1.043 9 V CA -0.063 62.303 62.300 0.111 0.000 0.888 9 V CB 1.394 33.380 31.823 0.273 0.000 0.995 9 V HN 0.984 nan 8.190 nan 0.000 0.429 10 G N 2.636 111.488 108.800 0.086 0.000 2.703 10 G HA2 0.435 4.394 3.960 -0.002 0.000 0.294 10 G HA3 0.435 4.394 3.960 -0.002 0.000 0.294 10 G C -0.278 174.649 174.900 0.046 0.000 1.451 10 G CA -0.629 44.509 45.100 0.064 0.000 0.869 10 G HN 0.561 nan 8.290 nan 0.000 0.516 11 K N 0.419 120.860 120.400 0.069 0.000 2.155 11 K HA 0.035 4.354 4.320 -0.002 0.000 0.203 11 K C 0.725 177.358 176.600 0.056 0.000 1.052 11 K CA 0.761 57.092 56.287 0.073 0.000 0.948 11 K CB -0.164 32.389 32.500 0.089 0.000 0.728 11 K HN 0.386 nan 8.250 nan 0.000 0.448 12 M N 1.175 120.783 119.600 0.013 0.000 2.298 12 M HA -0.188 4.291 4.480 -0.002 0.000 0.196 12 M C -0.955 175.438 176.300 0.155 0.000 0.531 12 M CA 0.929 56.218 55.300 -0.018 0.000 0.459 12 M CB -2.034 30.531 32.600 -0.058 0.000 1.279 12 M HN 0.203 nan 8.290 nan 0.000 0.915 13 Q N 0.498 120.434 119.800 0.226 0.000 2.788 13 Q HA 0.464 4.803 4.340 -0.002 0.000 0.285 13 Q C -2.019 174.179 176.000 0.331 0.000 1.063 13 Q CA -0.903 55.075 55.803 0.292 0.000 0.958 13 Q CB 1.651 30.492 28.738 0.172 0.000 1.211 13 Q HN 0.378 nan 8.270 nan 0.000 0.478 14 P HA 0.291 nan 4.420 nan 0.000 0.307 14 P C -0.505 176.963 177.300 0.279 0.000 1.307 14 P CA -0.861 62.417 63.100 0.296 0.000 0.814 14 P CB 1.063 32.860 31.700 0.160 0.000 1.311 15 F N 1.968 121.932 119.950 0.022 0.000 2.541 15 F HA 0.142 4.668 4.527 -0.001 0.000 0.378 15 F C 0.707 176.585 175.800 0.130 0.000 1.068 15 F CA 0.753 58.756 58.000 0.005 0.000 1.199 15 F CB -0.308 38.625 39.000 -0.111 0.000 1.091 15 F HN 0.341 nan 8.300 nan 0.000 0.555 16 H N 3.371 122.386 119.070 -0.093 0.000 2.858 16 H HA 0.573 5.128 4.556 -0.002 0.000 0.318 16 H C 0.897 175.891 175.328 -0.557 0.000 1.419 16 H CA -1.122 54.750 56.048 -0.293 0.000 1.373 16 H CB 0.467 30.095 29.762 -0.223 0.000 1.915 16 H HN 0.492 nan 8.280 nan 0.000 0.704 17 R N -0.412 119.891 120.500 -0.328 0.000 2.120 17 R HA -0.069 4.270 4.340 -0.002 0.000 0.234 17 R C 2.112 178.255 176.300 -0.261 0.000 1.123 17 R CA 1.397 57.225 56.100 -0.453 0.000 0.975 17 R CB -0.574 29.244 30.300 -0.802 0.000 0.866 17 R HN 0.868 nan 8.270 nan 0.000 0.446 18 G N -0.073 108.703 108.800 -0.041 0.000 2.402 18 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.216 18 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.216 18 G C 0.885 175.788 174.900 0.005 0.000 1.162 18 G CA 0.816 46.077 45.100 0.269 0.000 0.777 18 G HN 0.412 nan 8.290 nan 0.000 0.539 19 H N -0.697 118.211 119.070 -0.270 0.000 2.321 19 H HA -0.027 4.528 4.556 -0.002 0.000 0.300 19 H C 2.410 177.516 175.328 -0.369 0.000 1.087 19 H CA 1.029 56.789 56.048 -0.480 0.000 1.319 19 H CB -0.037 29.092 29.762 -1.055 0.000 1.379 19 H HN 0.275 nan 8.280 nan 0.000 0.501 20 L N 0.977 121.982 121.223 -0.362 0.000 2.012 20 L HA -0.222 4.117 4.340 -0.002 0.000 0.210 20 L C 2.399 179.209 176.870 -0.100 0.000 1.073 20 L CA 1.725 56.496 54.840 -0.114 0.000 0.748 20 L CB -0.596 41.409 42.059 -0.090 0.000 0.891 20 L HN 0.199 nan 8.230 nan 0.000 0.431 21 Q N -0.858 118.843 119.800 -0.166 0.000 2.050 21 Q HA -0.183 4.156 4.340 -0.002 0.000 0.202 21 Q C 2.277 178.145 176.000 -0.220 0.000 0.980 21 Q CA 2.484 58.109 55.803 -0.297 0.000 0.840 21 Q CB -0.909 27.416 28.738 -0.688 0.000 0.898 21 Q HN 0.407 nan 8.270 nan 0.000 0.424 22 V N -0.082 119.756 119.914 -0.128 0.000 2.407 22 V HA -0.189 3.930 4.120 -0.002 0.000 0.248 22 V C 2.074 178.106 176.094 -0.103 0.000 1.055 22 V CA 1.656 63.906 62.300 -0.084 0.000 1.049 22 V CB -0.295 31.527 31.823 -0.002 0.000 0.662 22 V HN 0.486 nan 8.190 nan 0.000 0.455 23 I N -0.454 120.072 120.570 -0.073 0.000 2.226 23 I HA -0.245 3.924 4.170 -0.002 0.000 0.245 23 I C 2.576 178.636 176.117 -0.095 0.000 1.100 23 I CA 1.747 63.001 61.300 -0.076 0.000 1.374 23 I CB -0.403 37.591 38.000 -0.010 0.000 1.057 23 I HN 0.275 nan 8.210 nan 0.000 0.413 24 K N 0.708 121.057 120.400 -0.086 0.000 2.026 24 K HA -0.171 4.148 4.320 -0.002 0.000 0.208 24 K C 2.322 178.865 176.600 -0.095 0.000 1.048 24 K CA 2.006 58.244 56.287 -0.081 0.000 0.929 24 K CB -0.264 32.185 32.500 -0.085 0.000 0.713 24 K HN 0.399 nan 8.250 nan 0.000 0.439 25 S N 1.359 116.988 115.700 -0.120 0.000 2.368 25 S HA -0.138 4.331 4.470 -0.002 0.000 0.225 25 S C 2.079 176.600 174.600 -0.132 0.000 1.030 25 S CA 1.012 59.146 58.200 -0.110 0.000 0.999 25 S CB -0.640 62.495 63.200 -0.108 0.000 0.844 25 S HN 0.191 nan 8.310 nan 0.000 0.459 26 I N 1.593 122.034 120.570 -0.214 0.000 2.226 26 I HA -0.120 4.049 4.170 -0.002 0.000 0.245 26 I C 2.110 178.095 176.117 -0.220 0.000 1.100 26 I CA 1.174 62.250 61.300 -0.374 0.000 1.374 26 I CB -0.425 37.215 38.000 -0.601 0.000 1.057 26 I HN 0.262 nan 8.210 nan 0.000 0.413 27 L N 0.434 121.576 121.223 -0.135 0.000 2.633 27 L HA -0.142 4.197 4.340 -0.002 0.000 0.235 27 L C 1.875 178.723 176.870 -0.037 0.000 1.163 27 L CA 0.845 55.648 54.840 -0.062 0.000 0.859 27 L CB -0.443 41.596 42.059 -0.032 0.000 0.973 27 L HN 0.320 nan 8.230 nan 0.000 0.451 28 E N -0.089 120.083 120.200 -0.046 0.000 2.447 28 E HA -0.100 4.249 4.350 -0.002 0.000 0.195 28 E C 1.222 177.821 176.600 -0.001 0.000 1.028 28 E CA 0.485 56.872 56.400 -0.021 0.000 0.876 28 E CB 0.360 30.046 29.700 -0.024 0.000 0.885 28 E HN 0.646 nan 8.360 nan 0.000 0.500 29 E N 0.307 120.507 120.200 0.000 0.000 2.539 29 E HA 0.084 4.432 4.350 -0.002 0.000 0.215 29 E C 0.521 177.162 176.600 0.068 0.000 0.965 29 E CA -0.050 56.376 56.400 0.044 0.000 1.019 29 E CB 0.897 30.646 29.700 0.081 0.000 1.059 29 E HN 0.021 nan 8.360 nan 0.000 0.496 30 V N -1.911 118.030 119.914 0.045 0.000 3.040 30 V HA 0.351 4.470 4.120 -0.002 0.000 0.312 30 V C -0.017 176.109 176.094 0.053 0.000 1.115 30 V CA -0.863 61.481 62.300 0.072 0.000 0.998 30 V CB 2.238 34.120 31.823 0.098 0.000 1.042 30 V HN -0.161 nan 8.190 nan 0.000 0.433 31 D N 0.931 121.371 120.400 0.067 0.000 2.137 31 D HA 0.097 4.736 4.640 -0.002 0.000 0.202 31 D C 0.398 176.738 176.300 0.066 0.000 0.970 31 D CA 1.393 55.426 54.000 0.056 0.000 0.837 31 D CB 0.587 41.422 40.800 0.058 0.000 0.981 31 D HN 0.835 nan 8.370 nan 0.000 0.475 32 E N -0.150 120.113 120.200 0.104 0.000 2.367 32 E HA 0.493 4.841 4.350 -0.002 0.000 0.273 32 E C -1.272 175.430 176.600 0.169 0.000 0.903 32 E CA -0.859 55.629 56.400 0.146 0.000 0.764 32 E CB 2.851 32.696 29.700 0.241 0.000 1.252 32 E HN -0.149 nan 8.360 nan 0.000 0.446 33 L N 2.611 123.948 121.223 0.191 0.000 2.349 33 L HA 0.482 4.821 4.340 -0.002 0.000 0.278 33 L C -1.399 175.611 176.870 0.233 0.000 0.996 33 L CA -0.369 54.562 54.840 0.152 0.000 0.825 33 L CB 1.229 43.325 42.059 0.062 0.000 1.243 33 L HN 0.543 nan 8.230 nan 0.000 0.412 34 I N 6.342 127.000 120.570 0.146 0.000 2.352 34 I HA 0.287 4.456 4.170 -0.002 0.000 0.290 34 I C -0.333 175.801 176.117 0.028 0.000 1.036 34 I CA 0.012 61.379 61.300 0.113 0.000 1.336 34 I CB 0.763 38.716 38.000 -0.078 0.000 1.407 34 I HN 0.497 nan 8.210 nan 0.000 0.497 35 I N 6.452 127.061 120.570 0.065 0.000 2.371 35 I HA 0.248 4.416 4.170 -0.002 0.000 0.282 35 I C -0.507 175.606 176.117 -0.006 0.000 1.031 35 I CA -0.312 60.988 61.300 -0.000 0.000 1.180 35 I CB 1.042 39.018 38.000 -0.041 0.000 1.336 35 I HN 0.541 nan 8.210 nan 0.000 0.467 36 C N 7.027 126.315 119.300 -0.019 0.000 2.347 36 C HA 0.426 4.885 4.460 -0.002 0.000 0.353 36 C C 0.711 175.720 174.990 0.033 0.000 1.273 36 C CA -0.567 58.453 59.018 0.004 0.000 1.861 36 C CB -0.234 27.505 27.740 -0.002 0.000 2.420 36 C HN 0.549 nan 8.230 nan 0.000 0.542 37 I N 4.133 124.722 120.570 0.032 0.000 2.281 37 I HA 0.273 4.441 4.170 -0.002 0.000 0.293 37 I C 1.245 177.416 176.117 0.090 0.000 1.085 37 I CA 0.439 61.761 61.300 0.038 0.000 1.257 37 I CB 0.186 38.194 38.000 0.014 0.000 1.430 37 I HN 0.870 nan 8.210 nan 0.000 0.489 38 G N 3.050 111.925 108.800 0.125 0.000 2.651 38 G HA2 0.205 4.164 3.960 -0.002 0.000 0.260 38 G HA3 0.205 4.164 3.960 -0.002 0.000 0.260 38 G C 0.475 175.451 174.900 0.128 0.000 1.216 38 G CA -0.374 44.833 45.100 0.178 0.000 0.913 38 G HN 0.649 nan 8.290 nan 0.000 0.535 39 S N -1.655 114.125 115.700 0.132 0.000 3.549 39 S HA -0.231 4.238 4.470 -0.002 0.000 0.366 39 S C 1.613 176.266 174.600 0.089 0.000 1.012 39 S CA 0.700 58.953 58.200 0.090 0.000 1.141 39 S CB -1.471 61.763 63.200 0.057 0.000 0.910 39 S HN 1.545 nan 8.310 nan 0.000 0.471 40 A N 0.693 123.576 122.820 0.105 0.000 2.172 40 A HA -0.131 4.187 4.320 -0.002 0.000 0.216 40 A C 2.188 179.821 177.584 0.080 0.000 1.154 40 A CA 1.370 53.461 52.037 0.089 0.000 0.701 40 A CB -0.201 18.854 19.000 0.092 0.000 0.789 40 A HN 0.784 nan 8.150 nan 0.000 0.465 41 Q N -0.057 119.790 119.800 0.078 0.000 2.398 41 Q HA 0.150 4.489 4.340 -0.002 0.000 0.204 41 Q C 0.275 176.309 176.000 0.058 0.000 0.932 41 Q CA 0.340 56.181 55.803 0.064 0.000 0.916 41 Q CB -0.448 28.324 28.738 0.058 0.000 1.024 41 Q HN 0.548 nan 8.270 nan 0.000 0.504 42 L N 2.332 123.589 121.223 0.056 0.000 2.334 42 L HA 0.481 4.820 4.340 -0.002 0.000 0.277 42 L C 0.201 177.107 176.870 0.060 0.000 1.075 42 L CA -0.363 54.506 54.840 0.048 0.000 0.804 42 L CB 1.450 43.527 42.059 0.031 0.000 1.174 42 L HN 0.222 nan 8.230 nan 0.000 0.438 43 S N -0.550 115.195 115.700 0.075 0.000 2.615 43 S HA 0.398 4.867 4.470 -0.002 0.000 0.268 43 S C -0.611 174.067 174.600 0.130 0.000 1.146 43 S CA -0.886 57.365 58.200 0.085 0.000 0.818 43 S CB 1.000 64.328 63.200 0.214 0.000 1.111 43 S HN 0.811 nan 8.310 nan 0.000 0.465 44 H N -0.610 118.402 119.070 -0.096 0.000 2.713 44 H HA -0.047 4.508 4.556 -0.002 0.000 0.311 44 H C 0.159 175.421 175.328 -0.110 0.000 1.175 44 H CA 1.278 57.259 56.048 -0.112 0.000 1.143 44 H CB -2.112 27.601 29.762 -0.082 0.000 1.434 44 H HN 1.157 nan 8.280 nan 0.000 0.418 45 S N -1.508 114.149 115.700 -0.071 0.000 2.627 45 S HA 0.564 5.033 4.470 -0.002 0.000 0.283 45 S C 0.956 175.487 174.600 -0.115 0.000 1.127 45 S CA -0.909 57.253 58.200 -0.064 0.000 0.863 45 S CB 1.655 64.831 63.200 -0.039 0.000 1.121 45 S HN 0.004 nan 8.310 nan 0.000 0.479 46 I N 0.913 121.430 120.570 -0.089 0.000 2.361 46 I HA -0.070 4.099 4.170 -0.002 0.000 0.251 46 I C 2.340 178.399 176.117 -0.098 0.000 1.133 46 I CA 1.335 62.575 61.300 -0.099 0.000 1.413 46 I CB -1.265 36.697 38.000 -0.063 0.000 1.073 46 I HN 0.654 nan 8.210 nan 0.000 0.424 47 R N 0.643 121.101 120.500 -0.070 0.000 2.173 47 R HA -0.001 4.338 4.340 -0.002 0.000 0.208 47 R C -0.203 176.064 176.300 -0.055 0.000 1.035 47 R CA 0.586 56.657 56.100 -0.048 0.000 1.004 47 R CB -0.029 30.256 30.300 -0.024 0.000 0.917 47 R HN 0.305 nan 8.270 nan 0.000 0.462 48 D N -0.057 120.294 120.400 -0.082 0.000 2.443 48 D HA 0.105 4.744 4.640 -0.002 0.000 0.281 48 D C -2.012 174.178 176.300 -0.183 0.000 1.210 48 D CA -1.201 52.750 54.000 -0.083 0.000 0.875 48 D CB 1.817 42.602 40.800 -0.026 0.000 1.125 48 D HN -0.043 nan 8.370 nan 0.000 0.503 49 P HA -0.085 nan 4.420 nan 0.000 0.218 49 P C -0.034 176.838 177.300 -0.713 0.000 1.152 49 P CA 0.473 63.178 63.100 -0.658 0.000 0.826 49 P CB 0.359 31.454 31.700 -1.009 0.000 0.790 50 F N 1.097 120.973 119.950 -0.122 0.000 2.399 50 F HA 0.274 4.800 4.527 -0.002 0.000 0.334 50 F C 1.687 177.450 175.800 -0.061 0.000 1.097 50 F CA -0.934 56.997 58.000 -0.115 0.000 1.076 50 F CB 0.499 39.459 39.000 -0.066 0.000 1.162 50 F HN -0.228 nan 8.300 nan 0.000 0.495 51 T N -0.640 114.003 114.554 0.148 0.000 2.813 51 T HA 0.341 4.690 4.350 -0.002 0.000 0.297 51 T C 1.170 175.934 174.700 0.106 0.000 1.036 51 T CA -0.311 61.861 62.100 0.120 0.000 1.044 51 T CB 1.347 70.290 68.868 0.125 0.000 0.993 51 T HN 0.730 nan 8.240 nan 0.000 0.535 52 A N 1.507 124.376 122.820 0.082 0.000 1.908 52 A HA 0.117 4.436 4.320 -0.002 0.000 0.218 52 A C 2.518 180.124 177.584 0.037 0.000 1.181 52 A CA 1.861 53.934 52.037 0.059 0.000 0.627 52 A CB -1.717 17.317 19.000 0.056 0.000 0.818 52 A HN 1.118 nan 8.150 nan 0.000 0.445 53 G N -0.460 108.365 108.800 0.040 0.000 2.418 53 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.217 53 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.217 53 G C 1.411 176.314 174.900 0.004 0.000 1.158 53 G CA 1.017 46.130 45.100 0.022 0.000 0.771 53 G HN 0.678 nan 8.290 nan 0.000 0.545 54 E N 0.068 120.279 120.200 0.018 0.000 2.106 54 E HA -0.053 4.295 4.350 -0.002 0.000 0.192 54 E C 2.722 179.277 176.600 -0.075 0.000 0.984 54 E CA 0.466 56.854 56.400 -0.020 0.000 0.806 54 E CB -0.086 29.626 29.700 0.020 0.000 0.750 54 E HN 0.333 nan 8.360 nan 0.000 0.458 55 R N 0.391 120.868 120.500 -0.038 0.000 2.115 55 R HA -0.065 4.273 4.340 -0.002 0.000 0.230 55 R C 2.392 178.622 176.300 -0.115 0.000 1.111 55 R CA 0.702 56.759 56.100 -0.071 0.000 0.976 55 R CB -0.172 30.125 30.300 -0.005 0.000 0.870 55 R HN 0.033 nan 8.270 nan 0.000 0.445 56 V N 1.022 120.889 119.914 -0.078 0.000 2.343 56 V HA -0.282 3.837 4.120 -0.002 0.000 0.247 56 V C 2.370 178.394 176.094 -0.116 0.000 1.051 56 V CA 1.558 63.805 62.300 -0.089 0.000 1.036 56 V CB -0.305 31.494 31.823 -0.040 0.000 0.654 56 V HN 0.310 nan 8.190 nan 0.000 0.451 57 M N -1.368 118.174 119.600 -0.097 0.000 2.132 57 M HA -0.145 4.334 4.480 -0.002 0.000 0.263 57 M C 2.216 178.432 176.300 -0.140 0.000 1.065 57 M CA 1.881 57.124 55.300 -0.096 0.000 1.122 57 M CB -0.866 31.692 32.600 -0.070 0.000 1.365 57 M HN 0.330 nan 8.290 nan 0.000 0.411 58 M N -0.297 119.200 119.600 -0.172 0.000 2.080 58 M HA -0.244 4.235 4.480 -0.002 0.000 0.260 58 M C 2.130 178.219 176.300 -0.351 0.000 1.068 58 M CA 1.497 56.681 55.300 -0.195 0.000 1.109 58 M CB -0.624 31.875 32.600 -0.168 0.000 1.342 58 M HN 0.141 nan 8.290 nan 0.000 0.405 59 L N -0.208 120.704 121.223 -0.517 0.000 1.994 59 L HA -0.176 4.163 4.340 -0.002 0.000 0.208 59 L C 2.590 179.138 176.870 -0.537 0.000 1.071 59 L CA 1.920 56.252 54.840 -0.846 0.000 0.745 59 L CB -1.227 40.412 42.059 -0.701 0.000 0.892 59 L HN 0.281 nan 8.230 nan 0.000 0.431 60 T N -0.691 113.686 114.554 -0.296 0.000 2.635 60 T HA -0.198 4.150 4.350 -0.002 0.000 0.267 60 T C 1.960 176.595 174.700 -0.108 0.000 1.040 60 T CA 1.296 63.315 62.100 -0.135 0.000 1.156 60 T CB -0.096 68.738 68.868 -0.058 0.000 0.863 60 T HN 0.159 nan 8.240 nan 0.000 0.430 61 K N 1.316 121.648 120.400 -0.114 0.000 2.026 61 K HA 0.103 4.422 4.320 -0.002 0.000 0.208 61 K C 2.627 179.188 176.600 -0.065 0.000 1.048 61 K CA 1.307 57.553 56.287 -0.069 0.000 0.929 61 K CB -0.891 31.576 32.500 -0.056 0.000 0.713 61 K HN 0.372 nan 8.250 nan 0.000 0.439 62 A N 1.687 124.445 122.820 -0.104 0.000 1.877 62 A HA -0.130 4.189 4.320 -0.002 0.000 0.216 62 A C 2.404 179.966 177.584 -0.037 0.000 1.186 62 A CA 1.368 53.387 52.037 -0.029 0.000 0.620 62 A CB -0.752 18.281 19.000 0.056 0.000 0.822 62 A HN 0.185 nan 8.150 nan 0.000 0.443 63 L N -0.832 120.301 121.223 -0.150 0.000 2.046 63 L HA -0.152 4.187 4.340 -0.002 0.000 0.208 63 L C 2.913 179.776 176.870 -0.011 0.000 1.077 63 L CA 1.526 56.289 54.840 -0.128 0.000 0.747 63 L CB -0.530 41.299 42.059 -0.383 0.000 0.896 63 L HN 0.494 nan 8.230 nan 0.000 0.432 64 S N -0.265 115.438 115.700 0.005 0.000 2.368 64 S HA -0.260 4.209 4.470 -0.002 0.000 0.225 64 S C 1.976 176.585 174.600 0.014 0.000 1.030 64 S CA 1.673 59.891 58.200 0.030 0.000 0.999 64 S CB -0.159 63.053 63.200 0.021 0.000 0.844 64 S HN 0.479 nan 8.310 nan 0.000 0.459 65 E N 0.609 120.812 120.200 0.004 0.000 2.160 65 E HA -0.127 4.222 4.350 -0.002 0.000 0.195 65 E C 1.147 177.756 176.600 0.014 0.000 0.991 65 E CA 1.029 57.434 56.400 0.009 0.000 0.810 65 E CB -0.169 29.537 29.700 0.011 0.000 0.742 65 E HN 0.515 nan 8.360 nan 0.000 0.466 66 N N -0.403 118.307 118.700 0.017 0.000 2.313 66 N HA 0.017 4.756 4.740 -0.002 0.000 0.207 66 N C 0.522 176.042 175.510 0.017 0.000 1.141 66 N CA 0.682 53.743 53.050 0.019 0.000 0.830 66 N CB 0.939 39.440 38.487 0.023 0.000 1.008 66 N HN 0.340 nan 8.380 nan 0.000 0.481 67 G N 1.371 110.182 108.800 0.019 0.000 2.166 67 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.260 67 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.260 67 G C 0.175 175.093 174.900 0.029 0.000 0.986 67 G CA -0.080 45.032 45.100 0.019 0.000 0.683 67 G HN 0.376 nan 8.290 nan 0.000 0.527 68 I N 1.918 122.518 120.570 0.050 0.000 2.379 68 I HA 0.221 4.390 4.170 -0.002 0.000 0.290 68 I C -1.711 174.478 176.117 0.120 0.000 1.063 68 I CA -2.006 59.344 61.300 0.083 0.000 1.351 68 I CB 0.938 38.997 38.000 0.099 0.000 1.410 68 I HN -0.118 nan 8.210 nan 0.000 0.505 69 P HA -0.003 nan 4.420 nan 0.000 0.265 69 P C 0.448 177.668 177.300 -0.135 0.000 1.193 69 P CA -0.004 63.081 63.100 -0.025 0.000 0.765 69 P CB 0.954 32.623 31.700 -0.050 0.000 0.823 70 A N 3.076 125.741 122.820 -0.259 0.000 2.070 70 A HA -0.167 4.152 4.320 -0.002 0.000 0.220 70 A C 1.969 179.087 177.584 -0.777 0.000 1.159 70 A CA 1.946 53.565 52.037 -0.697 0.000 0.656 70 A CB -1.348 17.413 19.000 -0.400 0.000 0.800 70 A HN 0.593 nan 8.150 nan 0.000 0.453 71 S N -0.690 114.752 115.700 -0.431 0.000 2.555 71 S HA -0.020 4.449 4.470 -0.002 0.000 0.230 71 S C 1.495 175.881 174.600 -0.355 0.000 0.978 71 S CA 0.584 58.564 58.200 -0.367 0.000 0.934 71 S CB -0.271 62.805 63.200 -0.208 0.000 0.766 71 S HN 0.636 nan 8.310 nan 0.000 0.533 72 R N 0.338 120.639 120.500 -0.331 0.000 2.334 72 R HA 0.251 4.590 4.340 -0.002 0.000 0.216 72 R C -0.563 175.701 176.300 -0.061 0.000 0.905 72 R CA 0.078 56.095 56.100 -0.138 0.000 1.064 72 R CB 0.108 30.407 30.300 -0.002 0.000 1.046 72 R HN 0.752 nan 8.270 nan 0.000 0.508 73 Y N -3.208 116.954 120.300 -0.231 0.000 2.638 73 Y HA 0.503 5.053 4.550 -0.001 0.000 0.335 73 Y C -1.608 174.083 175.900 -0.348 0.000 1.155 73 Y CA -2.247 55.751 58.100 -0.170 0.000 1.046 73 Y CB 0.653 39.063 38.460 -0.084 0.000 1.303 73 Y HN -0.206 nan 8.280 nan 0.000 0.460 74 Y N 1.967 122.389 120.300 0.203 0.000 2.391 74 Y HA 0.669 5.217 4.550 -0.002 0.000 0.341 74 Y C -0.639 175.342 175.900 0.135 0.000 0.965 74 Y CA -1.419 56.746 58.100 0.110 0.000 1.067 74 Y CB 2.077 40.560 38.460 0.039 0.000 1.199 74 Y HN 0.573 nan 8.280 nan 0.000 0.450 75 I N 5.523 126.235 120.570 0.237 0.000 2.328 75 I HA 0.409 4.578 4.170 -0.002 0.000 0.287 75 I C -0.796 175.371 176.117 0.084 0.000 1.012 75 I CA -0.306 61.064 61.300 0.116 0.000 1.195 75 I CB 0.690 38.728 38.000 0.064 0.000 1.350 75 I HN 0.480 nan 8.210 nan 0.000 0.464 76 I N 8.277 128.881 120.570 0.057 0.000 2.439 76 I HA 0.350 4.519 4.170 -0.002 0.000 0.285 76 I C -2.497 173.632 176.117 0.020 0.000 1.021 76 I CA -2.036 59.284 61.300 0.034 0.000 1.091 76 I CB 2.029 40.039 38.000 0.017 0.000 1.242 76 I HN 0.203 nan 8.210 nan 0.000 0.439 77 P HA 0.168 nan 4.420 nan 0.000 0.271 77 P C -0.884 176.444 177.300 0.046 0.000 1.216 77 P CA -0.151 62.973 63.100 0.039 0.000 0.771 77 P CB 0.959 32.683 31.700 0.040 0.000 0.864 78 V N 4.418 124.384 119.914 0.085 0.000 2.482 78 V HA 0.195 4.314 4.120 -0.002 0.000 0.295 78 V C 0.191 176.419 176.094 0.223 0.000 1.026 78 V CA -0.631 61.745 62.300 0.126 0.000 0.856 78 V CB 1.355 33.249 31.823 0.119 0.000 1.001 78 V HN 0.490 nan 8.190 nan 0.000 0.424 79 Q N 2.186 122.139 119.800 0.254 0.000 2.394 79 Q HA 0.247 4.586 4.340 -0.002 0.000 0.248 79 Q C -0.691 175.481 176.000 0.286 0.000 0.992 79 Q CA -0.425 55.513 55.803 0.224 0.000 0.888 79 Q CB 0.997 29.838 28.738 0.172 0.000 1.257 79 Q HN 0.595 nan 8.270 nan 0.000 0.462 80 D N 1.142 121.643 120.400 0.169 0.000 2.354 80 D HA 0.408 5.047 4.640 -0.002 0.000 0.247 80 D C 0.057 176.374 176.300 0.027 0.000 1.138 80 D CA -0.122 53.956 54.000 0.129 0.000 0.958 80 D CB 0.749 41.571 40.800 0.036 0.000 1.144 80 D HN 0.429 nan 8.370 nan 0.000 0.458 81 I N -3.042 117.520 120.570 -0.014 0.000 3.042 81 I HA 0.350 4.519 4.170 -0.002 0.000 0.310 81 I C 0.960 177.050 176.117 -0.046 0.000 1.117 81 I CA -0.893 60.358 61.300 -0.082 0.000 1.003 81 I CB 2.498 40.376 38.000 -0.205 0.000 1.228 81 I HN 0.251 nan 8.210 nan 0.000 0.443 82 E N 1.424 121.599 120.200 -0.042 0.000 2.150 82 E HA -0.024 4.325 4.350 -0.002 0.000 0.193 82 E C -0.198 176.387 176.600 -0.025 0.000 0.985 82 E CA 0.842 57.224 56.400 -0.032 0.000 0.814 82 E CB 0.230 29.915 29.700 -0.024 0.000 0.752 82 E HN 0.748 nan 8.360 nan 0.000 0.466 83 C N 2.256 121.548 119.300 -0.014 0.000 2.223 83 C HA 0.280 4.739 4.460 -0.002 0.000 0.324 83 C C 1.096 176.103 174.990 0.028 0.000 1.196 83 C CA -1.140 57.880 59.018 0.002 0.000 1.628 83 C CB -0.188 27.557 27.740 0.007 0.000 2.229 83 C HN 0.409 nan 8.230 nan 0.000 0.486 84 N N 2.337 121.042 118.700 0.009 0.000 2.205 84 N HA -0.125 4.614 4.740 -0.002 0.000 0.186 84 N C 1.864 177.420 175.510 0.076 0.000 1.015 84 N CA 1.413 54.477 53.050 0.024 0.000 0.862 84 N CB -0.076 38.393 38.487 -0.030 0.000 0.986 84 N HN 0.844 nan 8.380 nan 0.000 0.429 85 A N 0.361 123.208 122.820 0.046 0.000 2.125 85 A HA -0.000 4.319 4.320 -0.002 0.000 0.219 85 A C 1.974 179.589 177.584 0.051 0.000 1.156 85 A CA 0.769 52.831 52.037 0.041 0.000 0.671 85 A CB -0.260 18.755 19.000 0.024 0.000 0.794 85 A HN 0.248 nan 8.150 nan 0.000 0.459 86 L N -3.496 117.770 121.223 0.072 0.000 2.693 86 L HA 0.085 4.424 4.340 -0.002 0.000 0.235 86 L C 1.940 178.879 176.870 0.115 0.000 1.127 86 L CA -0.213 54.667 54.840 0.066 0.000 0.914 86 L CB -0.208 41.877 42.059 0.044 0.000 1.193 86 L HN 0.638 nan 8.230 nan 0.000 0.502 87 W N 1.091 122.366 121.300 -0.043 0.000 2.358 87 W HA -0.176 4.483 4.660 -0.001 0.000 0.303 87 W C 2.119 178.619 176.519 -0.033 0.000 1.208 87 W CA 1.544 58.883 57.345 -0.009 0.000 1.274 87 W CB -0.131 29.308 29.460 -0.035 0.000 1.138 87 W HN -0.175 nan 8.180 nan 0.000 0.515 88 V N 0.882 120.674 119.914 -0.203 0.000 2.332 88 V HA -0.248 3.871 4.120 -0.002 0.000 0.248 88 V C 2.425 178.340 176.094 -0.298 0.000 1.055 88 V CA 2.146 64.106 62.300 -0.566 0.000 1.038 88 V CB -1.630 29.831 31.823 -0.604 0.000 0.651 88 V HN 0.397 nan 8.190 nan 0.000 0.450 89 G N -1.257 107.465 108.800 -0.129 0.000 2.422 89 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.218 89 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.218 89 G C 1.424 176.299 174.900 -0.042 0.000 1.146 89 G CA 1.167 46.236 45.100 -0.051 0.000 0.769 89 G HN 0.644 nan 8.290 nan 0.000 0.547 90 H N 0.620 119.589 119.070 -0.168 0.000 2.319 90 H HA -0.024 4.531 4.556 -0.002 0.000 0.299 90 H C 2.467 177.664 175.328 -0.218 0.000 1.092 90 H CA 1.420 57.371 56.048 -0.162 0.000 1.302 90 H CB -0.085 29.590 29.762 -0.144 0.000 1.373 90 H HN 0.207 nan 8.280 nan 0.000 0.497 91 I N 0.874 121.189 120.570 -0.425 0.000 2.179 91 I HA -0.220 3.949 4.170 -0.002 0.000 0.242 91 I C 2.225 178.266 176.117 -0.126 0.000 1.088 91 I CA 1.327 62.392 61.300 -0.392 0.000 1.357 91 I CB -0.966 36.750 38.000 -0.474 0.000 1.051 91 I HN 0.318 nan 8.210 nan 0.000 0.409 92 K N 0.235 120.617 120.400 -0.030 0.000 2.063 92 K HA -0.218 4.101 4.320 -0.002 0.000 0.208 92 K C 2.119 178.702 176.600 -0.028 0.000 1.048 92 K CA 1.562 57.870 56.287 0.035 0.000 0.928 92 K CB -0.271 32.224 32.500 -0.009 0.000 0.713 92 K HN 0.289 nan 8.250 nan 0.000 0.442 93 M N 0.783 120.341 119.600 -0.070 0.000 2.213 93 M HA -0.149 4.330 4.480 -0.002 0.000 0.263 93 M C 1.286 177.534 176.300 -0.088 0.000 1.062 93 M CA 1.626 56.885 55.300 -0.069 0.000 1.105 93 M CB 0.135 32.701 32.600 -0.057 0.000 1.385 93 M HN 0.101 nan 8.290 nan 0.000 0.417 94 L N 0.000 121.140 121.223 -0.138 0.000 2.640 94 L HA 0.172 4.511 4.340 -0.002 0.000 0.230 94 L C 0.829 177.646 176.870 -0.087 0.000 1.123 94 L CA -0.190 54.573 54.840 -0.128 0.000 0.900 94 L CB -0.078 41.856 42.059 -0.209 0.000 1.146 94 L HN 0.321 nan 8.230 nan 0.000 0.484 95 T N -3.937 110.583 114.554 -0.058 0.000 2.907 95 T HA 0.634 4.983 4.350 -0.002 0.000 0.290 95 T C -2.701 171.972 174.700 -0.046 0.000 1.066 95 T CA -1.900 60.172 62.100 -0.047 0.000 1.012 95 T CB 1.973 70.847 68.868 0.010 0.000 1.184 95 T HN -0.304 nan 8.240 nan 0.000 0.522 96 P HA 0.448 nan 4.420 nan 0.000 0.276 96 P C -2.646 174.645 177.300 -0.014 0.000 1.261 96 P CA -1.421 61.591 63.100 -0.146 0.000 0.800 96 P CB -0.531 30.936 31.700 -0.388 0.000 1.066 97 P HA 0.201 nan 4.420 nan 0.000 0.271 97 P C -1.066 176.258 177.300 0.040 0.000 1.218 97 P CA 0.210 63.258 63.100 -0.087 0.000 0.780 97 P CB 0.158 31.808 31.700 -0.083 0.000 0.901 98 F N -1.049 118.922 119.950 0.036 0.000 2.599 98 F HA 0.540 5.066 4.527 -0.002 0.000 0.311 98 F C 0.370 176.250 175.800 0.134 0.000 1.076 98 F CA -0.838 57.190 58.000 0.047 0.000 0.937 98 F CB 1.055 40.044 39.000 -0.018 0.000 1.282 98 F HN 0.120 nan 8.300 nan 0.000 0.460 99 D N 0.490 121.071 120.400 0.302 0.000 2.324 99 D HA 0.111 4.750 4.640 -0.002 0.000 0.212 99 D C 0.189 176.633 176.300 0.240 0.000 0.984 99 D CA 0.795 54.919 54.000 0.206 0.000 0.885 99 D CB 0.455 41.330 40.800 0.125 0.000 0.996 99 D HN 0.477 nan 8.370 nan 0.000 0.505 100 R N 0.244 120.879 120.500 0.226 0.000 2.771 100 R HA 0.587 4.926 4.340 -0.002 0.000 0.274 100 R C -1.186 175.037 176.300 -0.129 0.000 0.987 100 R CA -0.698 55.417 56.100 0.025 0.000 0.908 100 R CB 3.025 33.234 30.300 -0.151 0.000 1.213 100 R HN -0.225 nan 8.270 nan 0.000 0.468 101 V N 2.708 122.423 119.914 -0.331 0.000 2.448 101 V HA 0.397 4.516 4.120 -0.002 0.000 0.295 101 V C -1.250 174.561 176.094 -0.471 0.000 1.025 101 V CA -0.761 61.262 62.300 -0.462 0.000 0.859 101 V CB 1.256 32.658 31.823 -0.700 0.000 0.988 101 V HN 0.574 nan 8.190 nan 0.000 0.431 102 Y N 2.735 122.948 120.300 -0.145 0.000 2.328 102 Y HA 0.716 5.265 4.550 -0.002 0.000 0.337 102 Y C 0.431 176.310 175.900 -0.035 0.000 0.966 102 Y CA -0.265 57.801 58.100 -0.057 0.000 1.136 102 Y CB 2.044 40.483 38.460 -0.035 0.000 1.170 102 Y HN 0.617 nan 8.280 nan 0.000 0.470 103 S N 0.992 116.761 115.700 0.114 0.000 2.543 103 S HA 0.555 5.024 4.470 -0.002 0.000 0.274 103 S C 0.186 174.850 174.600 0.106 0.000 1.149 103 S CA -0.125 58.142 58.200 0.113 0.000 0.866 103 S CB 0.969 64.234 63.200 0.109 0.000 1.111 103 S HN 0.873 nan 8.310 nan 0.000 0.457 104 G N 2.146 111.011 108.800 0.108 0.000 3.159 104 G HA2 0.145 4.104 3.960 -0.002 0.000 0.232 104 G HA3 0.145 4.104 3.960 -0.002 0.000 0.232 104 G C 0.222 175.171 174.900 0.081 0.000 1.116 104 G CA -0.256 44.899 45.100 0.092 0.000 0.767 104 G HN 0.618 nan 8.290 nan 0.000 0.547 105 N N 1.205 119.957 118.700 0.087 0.000 2.408 105 N HA 0.187 4.926 4.740 -0.002 0.000 0.257 105 N C -1.666 173.882 175.510 0.063 0.000 1.064 105 N CA -1.528 51.562 53.050 0.067 0.000 0.952 105 N CB 2.300 40.825 38.487 0.063 0.000 1.093 105 N HN -0.166 nan 8.380 nan 0.000 0.490 106 P HA -0.183 nan 4.420 nan 0.000 0.216 106 P C 1.618 178.944 177.300 0.044 0.000 1.157 106 P CA 0.740 63.866 63.100 0.044 0.000 0.880 106 P CB 0.284 32.001 31.700 0.028 0.000 0.791 107 L N -0.504 120.727 121.223 0.013 0.000 1.994 107 L HA -0.134 4.205 4.340 -0.002 0.000 0.208 107 L C 2.197 179.089 176.870 0.036 0.000 1.071 107 L CA 1.897 56.731 54.840 -0.010 0.000 0.745 107 L CB -1.288 40.719 42.059 -0.087 0.000 0.892 107 L HN -0.186 nan 8.230 nan 0.000 0.431 108 V N -0.109 119.841 119.914 0.060 0.000 2.332 108 V HA -0.355 3.764 4.120 -0.002 0.000 0.248 108 V C 2.611 178.912 176.094 0.345 0.000 1.055 108 V CA 2.146 64.597 62.300 0.252 0.000 1.038 108 V CB -0.750 31.246 31.823 0.288 0.000 0.651 108 V HN 0.592 nan 8.190 nan 0.000 0.450 109 Q N -0.410 119.518 119.800 0.214 0.000 2.050 109 Q HA -0.267 4.072 4.340 -0.002 0.000 0.202 109 Q C 2.474 178.591 176.000 0.194 0.000 0.980 109 Q CA 1.898 57.817 55.803 0.194 0.000 0.840 109 Q CB -0.317 28.492 28.738 0.119 0.000 0.898 109 Q HN 0.416 nan 8.270 nan 0.000 0.424 110 R N 1.073 121.656 120.500 0.139 0.000 2.096 110 R HA -0.079 4.259 4.340 -0.002 0.000 0.235 110 R C 1.984 178.358 176.300 0.123 0.000 1.127 110 R CA 1.229 57.395 56.100 0.111 0.000 0.968 110 R CB -0.477 29.864 30.300 0.070 0.000 0.861 110 R HN 0.236 nan 8.270 nan 0.000 0.440 111 L N -0.932 120.367 121.223 0.128 0.000 1.994 111 L HA -0.131 4.208 4.340 -0.002 0.000 0.208 111 L C 2.182 179.088 176.870 0.061 0.000 1.071 111 L CA 1.523 56.410 54.840 0.078 0.000 0.745 111 L CB -0.502 41.608 42.059 0.085 0.000 0.892 111 L HN 0.159 nan 8.230 nan 0.000 0.431 112 F N -0.586 119.468 119.950 0.174 0.000 2.186 112 F HA -0.218 4.308 4.527 -0.002 0.000 0.299 112 F C 2.972 178.895 175.800 0.206 0.000 1.090 112 F CA 1.542 59.643 58.000 0.168 0.000 1.307 112 F CB -0.315 38.746 39.000 0.102 0.000 1.019 112 F HN 0.025 nan 8.300 nan 0.000 0.489 113 S N 0.025 115.916 115.700 0.318 0.000 2.356 113 S HA -0.226 4.243 4.470 -0.002 0.000 0.223 113 S C 1.972 176.673 174.600 0.168 0.000 1.032 113 S CA 1.683 60.013 58.200 0.218 0.000 1.005 113 S CB -0.332 62.959 63.200 0.152 0.000 0.867 113 S HN 0.439 nan 8.310 nan 0.000 0.449 114 E N -0.053 120.227 120.200 0.134 0.000 2.204 114 E HA -0.166 4.183 4.350 -0.002 0.000 0.195 114 E C 1.283 177.944 176.600 0.101 0.000 0.990 114 E CA 1.217 57.673 56.400 0.094 0.000 0.821 114 E CB -0.151 29.590 29.700 0.068 0.000 0.750 114 E HN 0.582 nan 8.360 nan 0.000 0.477 115 D N -1.273 119.217 120.400 0.150 0.000 2.349 115 D HA 0.003 4.642 4.640 -0.002 0.000 0.224 115 D C 0.877 177.285 176.300 0.180 0.000 1.029 115 D CA 0.849 54.952 54.000 0.172 0.000 0.879 115 D CB 0.263 41.192 40.800 0.215 0.000 0.906 115 D HN 0.237 nan 8.370 nan 0.000 0.528 116 G N -0.903 107.993 108.800 0.160 0.000 2.144 116 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.218 116 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.218 116 G C -0.223 174.680 174.900 0.005 0.000 0.988 116 G CA -0.141 44.987 45.100 0.047 0.000 0.659 116 G HN 0.300 nan 8.290 nan 0.000 0.522 117 Y N 0.949 121.334 120.300 0.141 0.000 2.352 117 Y HA 0.536 5.085 4.550 -0.002 0.000 0.326 117 Y C 0.975 176.926 175.900 0.086 0.000 1.166 117 Y CA -0.569 57.616 58.100 0.142 0.000 1.182 117 Y CB 0.897 39.525 38.460 0.279 0.000 1.216 117 Y HN 0.166 nan 8.280 nan 0.000 0.474 118 E N 1.830 122.138 120.200 0.180 0.000 2.259 118 E HA 0.339 4.688 4.350 -0.002 0.000 0.281 118 E C -1.223 175.398 176.600 0.034 0.000 1.037 118 E CA -0.344 56.101 56.400 0.075 0.000 0.854 118 E CB 1.036 30.747 29.700 0.019 0.000 1.051 118 E HN 0.251 nan 8.360 nan 0.000 0.409 119 V N 3.502 123.423 119.914 0.013 0.000 2.448 119 V HA 0.260 4.379 4.120 -0.002 0.000 0.295 119 V C -0.019 176.026 176.094 -0.083 0.000 1.025 119 V CA -0.686 61.585 62.300 -0.049 0.000 0.859 119 V CB 2.002 33.851 31.823 0.043 0.000 0.988 119 V HN 0.656 nan 8.190 nan 0.000 0.431 120 T N 3.957 118.398 114.554 -0.189 0.000 2.794 120 T HA 0.644 4.993 4.350 -0.002 0.000 0.280 120 T C 0.068 174.772 174.700 0.006 0.000 0.987 120 T CA -0.268 61.767 62.100 -0.110 0.000 0.993 120 T CB 1.569 70.318 68.868 -0.199 0.000 0.939 120 T HN 0.870 nan 8.240 nan 0.000 0.449 121 A N 5.101 127.953 122.820 0.054 0.000 2.540 121 A HA 0.646 4.964 4.320 -0.002 0.000 0.340 121 A C -2.372 175.273 177.584 0.100 0.000 1.424 121 A CA -1.523 50.563 52.037 0.082 0.000 0.940 121 A CB -0.338 18.700 19.000 0.063 0.000 1.149 121 A HN 0.526 nan 8.150 nan 0.000 0.505 122 P HA 0.272 nan 4.420 nan 0.000 0.268 122 P C -2.444 174.907 177.300 0.086 0.000 1.208 122 P CA -0.476 62.695 63.100 0.117 0.000 0.777 122 P CB -0.133 31.639 31.700 0.120 0.000 0.875 123 P HA 0.097 nan 4.420 nan 0.000 0.268 123 P C -0.549 176.802 177.300 0.085 0.000 1.205 123 P CA 0.133 63.270 63.100 0.062 0.000 0.771 123 P CB 0.336 32.065 31.700 0.049 0.000 0.858 124 L N 2.972 124.242 121.223 0.077 0.000 2.367 124 L HA 0.228 4.567 4.340 -0.002 0.000 0.275 124 L C 0.347 177.297 176.870 0.133 0.000 1.129 124 L CA -0.314 54.588 54.840 0.103 0.000 0.839 124 L CB -0.069 42.028 42.059 0.063 0.000 1.133 124 L HN 0.332 nan 8.230 nan 0.000 0.453 125 F N 4.425 124.379 119.950 0.008 0.000 2.335 125 F HA 0.291 4.817 4.527 -0.002 0.000 0.365 125 F C -0.313 175.512 175.800 0.043 0.000 1.122 125 F CA -0.765 57.229 58.000 -0.010 0.000 1.151 125 F CB -0.334 38.743 39.000 0.129 0.000 1.282 125 F HN 0.294 nan 8.300 nan 0.000 0.513 126 Y N 4.532 124.596 120.300 -0.393 0.000 3.168 126 Y HA -0.318 4.230 4.550 -0.002 0.000 0.207 126 Y C 1.672 177.361 175.900 -0.351 0.000 1.280 126 Y CA 0.964 58.734 58.100 -0.550 0.000 1.235 126 Y CB -1.442 36.337 38.460 -1.135 0.000 1.370 126 Y HN 0.642 nan 8.280 nan 0.000 0.537 127 R N -0.771 119.696 120.500 -0.055 0.000 2.276 127 R HA -0.195 4.144 4.340 -0.002 0.000 0.243 127 R C 0.952 177.223 176.300 -0.049 0.000 1.161 127 R CA 1.903 57.989 56.100 -0.022 0.000 1.007 127 R CB -0.148 30.150 30.300 -0.003 0.000 0.867 127 R HN 0.400 nan 8.270 nan 0.000 0.472 128 D N 1.000 121.355 120.400 -0.076 0.000 2.277 128 D HA -0.068 4.571 4.640 -0.002 0.000 0.208 128 D C 1.815 178.054 176.300 -0.103 0.000 0.962 128 D CA 1.111 55.065 54.000 -0.076 0.000 0.865 128 D CB 0.174 40.931 40.800 -0.072 0.000 0.939 128 D HN 0.621 nan 8.370 nan 0.000 0.510 129 R N -0.893 119.505 120.500 -0.169 0.000 2.383 129 R HA 0.084 4.423 4.340 -0.002 0.000 0.205 129 R C 0.771 177.057 176.300 -0.022 0.000 0.875 129 R CA -0.182 55.827 56.100 -0.152 0.000 1.039 129 R CB -0.172 29.946 30.300 -0.303 0.000 1.267 129 R HN 0.068 nan 8.270 nan 0.000 0.635 130 Y N 3.615 123.779 120.300 -0.227 0.000 2.636 130 Y HA 0.264 4.813 4.550 -0.002 0.000 0.334 130 Y C -0.012 175.461 175.900 -0.713 0.000 1.286 130 Y CA -0.773 57.037 58.100 -0.483 0.000 1.688 130 Y CB 0.461 38.765 38.460 -0.260 0.000 1.662 130 Y HN 0.176 nan 8.280 nan 0.000 0.465 131 S N -1.188 114.243 115.700 -0.448 0.000 2.537 131 S HA 0.436 4.905 4.470 -0.002 0.000 0.270 131 S C 0.748 175.332 174.600 -0.027 0.000 1.142 131 S CA -0.460 57.621 58.200 -0.198 0.000 0.870 131 S CB 1.386 64.563 63.200 -0.039 0.000 1.112 131 S HN 0.550 nan 8.310 nan 0.000 0.466 132 G N 1.527 110.437 108.800 0.184 0.000 2.440 132 G HA2 -0.139 3.820 3.960 -0.002 0.000 0.218 132 G HA3 -0.139 3.820 3.960 -0.002 0.000 0.218 132 G C 1.085 176.054 174.900 0.115 0.000 1.154 132 G CA 1.640 46.871 45.100 0.218 0.000 0.767 132 G HN 0.803 nan 8.290 nan 0.000 0.552 133 T N 0.641 115.240 114.554 0.075 0.000 2.684 133 T HA -0.115 4.234 4.350 -0.002 0.000 0.267 133 T C 2.191 176.912 174.700 0.035 0.000 1.036 133 T CA 1.689 63.815 62.100 0.043 0.000 1.148 133 T CB -0.152 68.734 68.868 0.030 0.000 0.863 133 T HN 0.436 nan 8.240 nan 0.000 0.436 134 E N 0.957 121.175 120.200 0.029 0.000 2.047 134 E HA -0.086 4.262 4.350 -0.002 0.000 0.191 134 E C 2.150 178.788 176.600 0.064 0.000 0.987 134 E CA 0.899 57.317 56.400 0.030 0.000 0.799 134 E CB -0.661 29.044 29.700 0.009 0.000 0.752 134 E HN 0.249 nan 8.360 nan 0.000 0.449 135 V N 1.161 121.126 119.914 0.085 0.000 2.252 135 V HA -0.315 3.803 4.120 -0.002 0.000 0.249 135 V C 2.471 178.621 176.094 0.092 0.000 1.056 135 V CA 2.494 64.881 62.300 0.145 0.000 1.022 135 V CB -0.552 31.383 31.823 0.185 0.000 0.641 135 V HN 0.293 nan 8.190 nan 0.000 0.445 136 R N -0.554 119.975 120.500 0.049 0.000 2.120 136 R HA -0.148 4.191 4.340 -0.002 0.000 0.234 136 R C 2.496 178.782 176.300 -0.022 0.000 1.123 136 R CA 1.417 57.505 56.100 -0.020 0.000 0.975 136 R CB -0.389 29.895 30.300 -0.026 0.000 0.866 136 R HN 0.464 nan 8.270 nan 0.000 0.446 137 R N 1.224 121.732 120.500 0.013 0.000 2.075 137 R HA -0.082 4.257 4.340 -0.002 0.000 0.232 137 R C 2.098 178.420 176.300 0.036 0.000 1.126 137 R CA 1.314 57.424 56.100 0.016 0.000 0.963 137 R CB 0.042 30.355 30.300 0.021 0.000 0.858 137 R HN 0.133 nan 8.270 nan 0.000 0.435 138 R N -0.176 120.370 120.500 0.078 0.000 2.092 138 R HA -0.043 4.296 4.340 -0.002 0.000 0.231 138 R C 2.374 178.772 176.300 0.163 0.000 1.119 138 R CA 1.677 57.865 56.100 0.147 0.000 0.970 138 R CB -0.212 30.226 30.300 0.231 0.000 0.864 138 R HN 0.306 nan 8.270 nan 0.000 0.440 139 M N 0.449 120.047 119.600 -0.003 0.000 2.117 139 M HA -0.169 4.310 4.480 -0.002 0.000 0.262 139 M C 2.175 178.423 176.300 -0.087 0.000 1.065 139 M CA 1.683 56.827 55.300 -0.260 0.000 1.114 139 M CB -0.265 32.029 32.600 -0.510 0.000 1.361 139 M HN 0.136 nan 8.290 nan 0.000 0.408 140 L N -0.411 120.781 121.223 -0.052 0.000 2.072 140 L HA -0.153 4.186 4.340 -0.002 0.000 0.205 140 L C 1.149 178.027 176.870 0.013 0.000 1.079 140 L CA 0.753 55.578 54.840 -0.025 0.000 0.752 140 L CB -0.432 41.610 42.059 -0.028 0.000 0.906 140 L HN 0.255 nan 8.230 nan 0.000 0.436 141 D N -0.655 119.764 120.400 0.033 0.000 2.342 141 D HA -0.009 4.630 4.640 -0.002 0.000 0.221 141 D C -0.178 176.162 176.300 0.067 0.000 1.101 141 D CA 0.222 54.248 54.000 0.042 0.000 0.837 141 D CB 0.095 40.916 40.800 0.036 0.000 0.938 141 D HN 0.134 nan 8.370 nan 0.000 0.508 142 D N 0.469 120.930 120.400 0.101 0.000 2.800 142 D HA -0.125 4.514 4.640 -0.002 0.000 0.232 142 D C 0.861 177.245 176.300 0.141 0.000 1.137 142 D CA 1.032 55.115 54.000 0.139 0.000 0.718 142 D CB -1.245 39.610 40.800 0.092 0.000 1.084 142 D HN 0.368 nan 8.370 nan 0.000 0.432 143 G N -0.004 108.897 108.800 0.169 0.000 2.525 143 G HA2 0.320 4.279 3.960 -0.002 0.000 0.287 143 G HA3 0.320 4.279 3.960 -0.002 0.000 0.287 143 G C -0.214 174.773 174.900 0.146 0.000 1.350 143 G CA -0.285 44.891 45.100 0.128 0.000 1.039 143 G HN 0.091 nan 8.290 nan 0.000 0.513 144 D N 0.148 120.584 120.400 0.061 0.000 2.522 144 D HA 0.091 4.730 4.640 -0.002 0.000 0.218 144 D C 1.376 177.677 176.300 0.001 0.000 1.149 144 D CA -0.808 53.167 54.000 -0.041 0.000 0.981 144 D CB -0.236 40.524 40.800 -0.066 0.000 1.041 144 D HN 0.497 nan 8.370 nan 0.000 0.518 145 W N 3.067 124.380 121.300 0.022 0.000 2.576 145 W HA 0.059 4.718 4.660 -0.002 0.000 0.270 145 W C 1.097 177.636 176.519 0.034 0.000 1.255 145 W CA -0.306 57.059 57.345 0.033 0.000 1.314 145 W CB -0.530 28.960 29.460 0.050 0.000 1.101 145 W HN 0.199 nan 8.180 nan 0.000 0.595 146 R N 1.659 121.707 120.500 -0.753 0.000 2.105 146 R HA -0.162 4.177 4.340 -0.002 0.000 0.239 146 R C 2.576 178.740 176.300 -0.228 0.000 1.135 146 R CA 2.473 58.177 56.100 -0.661 0.000 0.967 146 R CB -0.746 29.052 30.300 -0.837 0.000 0.861 146 R HN 0.234 nan 8.270 nan 0.000 0.442 147 S N 0.444 116.046 115.700 -0.163 0.000 2.474 147 S HA -0.047 4.422 4.470 -0.002 0.000 0.235 147 S C 1.693 176.298 174.600 0.010 0.000 0.997 147 S CA 0.712 58.870 58.200 -0.069 0.000 0.949 147 S CB -0.029 63.133 63.200 -0.062 0.000 0.766 147 S HN 0.074 nan 8.310 nan 0.000 0.517 148 L N 0.793 122.045 121.223 0.049 0.000 2.492 148 L HA 0.453 4.792 4.340 -0.002 0.000 0.223 148 L C 0.448 177.290 176.870 -0.046 0.000 1.132 148 L CA 0.679 55.562 54.840 0.073 0.000 0.850 148 L CB -0.872 41.273 42.059 0.145 0.000 0.966 148 L HN 0.397 nan 8.230 nan 0.000 0.454 149 L N -1.241 119.996 121.223 0.023 0.000 2.341 149 L HA 0.493 4.832 4.340 -0.002 0.000 0.267 149 L C -2.310 174.571 176.870 0.019 0.000 1.009 149 L CA -2.171 52.694 54.840 0.043 0.000 0.819 149 L CB 1.232 43.393 42.059 0.170 0.000 1.323 149 L HN -0.275 nan 8.230 nan 0.000 0.425 150 P HA 0.022 nan 4.420 nan 0.000 0.269 150 P C 0.273 177.601 177.300 0.046 0.000 1.209 150 P CA -0.153 62.973 63.100 0.043 0.000 0.776 150 P CB 0.631 32.390 31.700 0.098 0.000 0.876 151 E N 1.142 121.356 120.200 0.024 0.000 2.130 151 E HA -0.179 4.169 4.350 -0.002 0.000 0.196 151 E C 1.822 178.439 176.600 0.027 0.000 0.998 151 E CA 2.025 58.433 56.400 0.013 0.000 0.806 151 E CB -0.635 29.066 29.700 0.001 0.000 0.738 151 E HN 0.557 nan 8.360 nan 0.000 0.459 152 S N 0.372 116.091 115.700 0.032 0.000 2.399 152 S HA -0.104 4.365 4.470 -0.002 0.000 0.231 152 S C 2.259 176.876 174.600 0.029 0.000 1.022 152 S CA 1.215 59.429 58.200 0.023 0.000 0.983 152 S CB -0.557 62.651 63.200 0.014 0.000 0.803 152 S HN 0.050 nan 8.310 nan 0.000 0.480 153 V N 1.595 121.546 119.914 0.062 0.000 2.379 153 V HA -0.088 4.031 4.120 -0.002 0.000 0.245 153 V C 2.635 178.779 176.094 0.083 0.000 1.044 153 V CA 1.347 63.687 62.300 0.066 0.000 1.036 153 V CB -0.803 31.105 31.823 0.141 0.000 0.664 153 V HN 0.435 nan 8.190 nan 0.000 0.453 154 V N 0.233 120.223 119.914 0.127 0.000 2.332 154 V HA -0.298 3.821 4.120 -0.002 0.000 0.248 154 V C 2.452 178.631 176.094 0.142 0.000 1.055 154 V CA 2.195 64.614 62.300 0.198 0.000 1.038 154 V CB -0.695 31.171 31.823 0.072 0.000 0.651 154 V HN 0.639 nan 8.190 nan 0.000 0.450 155 E N -0.284 119.958 120.200 0.070 0.000 2.077 155 E HA -0.179 4.169 4.350 -0.002 0.000 0.193 155 E C 2.251 178.871 176.600 0.034 0.000 0.989 155 E CA 1.476 57.905 56.400 0.048 0.000 0.800 155 E CB -0.246 29.468 29.700 0.024 0.000 0.746 155 E HN 0.469 nan 8.360 nan 0.000 0.452 156 V N 1.562 121.480 119.914 0.006 0.000 2.295 156 V HA -0.261 3.857 4.120 -0.002 0.000 0.246 156 V C 2.271 178.337 176.094 -0.045 0.000 1.049 156 V CA 1.593 63.871 62.300 -0.036 0.000 1.024 156 V CB -0.390 31.381 31.823 -0.088 0.000 0.648 156 V HN 0.261 nan 8.190 nan 0.000 0.447 157 I N 0.084 120.625 120.570 -0.049 0.000 2.208 157 I HA -0.251 3.918 4.170 -0.002 0.000 0.245 157 I C 2.275 178.430 176.117 0.065 0.000 1.097 157 I CA 1.598 62.870 61.300 -0.046 0.000 1.363 157 I CB -0.503 37.483 38.000 -0.024 0.000 1.051 157 I HN 0.332 nan 8.210 nan 0.000 0.413 158 D N 0.496 120.967 120.400 0.119 0.000 2.097 158 D HA -0.217 4.421 4.640 -0.002 0.000 0.195 158 D C 2.049 178.395 176.300 0.076 0.000 0.989 158 D CA 1.234 55.309 54.000 0.125 0.000 0.827 158 D CB -0.211 40.664 40.800 0.125 0.000 0.966 158 D HN 0.270 nan 8.370 nan 0.000 0.456 159 E N 0.898 121.129 120.200 0.052 0.000 2.110 159 E HA -0.135 4.214 4.350 -0.002 0.000 0.193 159 E C 1.934 178.557 176.600 0.039 0.000 0.988 159 E CA 0.832 57.255 56.400 0.037 0.000 0.804 159 E CB -0.310 29.402 29.700 0.021 0.000 0.745 159 E HN 0.534 nan 8.360 nan 0.000 0.458 160 I N -2.863 117.730 120.570 0.038 0.000 3.812 160 I HA 0.280 4.449 4.170 -0.002 0.000 0.320 160 I C -0.388 175.774 176.117 0.075 0.000 1.276 160 I CA 0.154 61.486 61.300 0.053 0.000 1.164 160 I CB -0.623 37.406 38.000 0.049 0.000 1.009 160 I HN -0.037 nan 8.210 nan 0.000 0.431 161 N N 1.501 120.245 118.700 0.074 0.000 2.735 161 N HA -0.183 4.556 4.740 -0.002 0.000 0.248 161 N C 1.246 176.807 175.510 0.084 0.000 1.083 161 N CA 0.354 53.450 53.050 0.076 0.000 0.703 161 N CB -1.127 37.401 38.487 0.069 0.000 1.005 161 N HN 0.736 nan 8.380 nan 0.000 0.550 162 G N -0.213 108.662 108.800 0.124 0.000 2.469 162 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.219 162 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.219 162 G C 1.409 176.329 174.900 0.035 0.000 1.150 162 G CA 1.317 46.549 45.100 0.220 0.000 0.763 162 G HN 0.299 nan 8.290 nan 0.000 0.561 163 V N 0.458 120.351 119.914 -0.035 0.000 2.358 163 V HA -0.131 3.988 4.120 -0.002 0.000 0.246 163 V C 2.593 178.666 176.094 -0.035 0.000 1.047 163 V CA 2.094 64.331 62.300 -0.106 0.000 1.035 163 V CB -0.540 31.226 31.823 -0.095 0.000 0.658 163 V HN 0.438 nan 8.190 nan 0.000 0.452 164 E N -0.083 120.126 120.200 0.015 0.000 2.118 164 E HA -0.256 4.093 4.350 -0.002 0.000 0.195 164 E C 2.432 179.063 176.600 0.052 0.000 0.992 164 E CA 1.345 57.767 56.400 0.038 0.000 0.804 164 E CB -0.167 29.566 29.700 0.054 0.000 0.741 164 E HN 0.456 nan 8.360 nan 0.000 0.458 165 R N 0.892 121.408 120.500 0.026 0.000 2.070 165 R HA -0.129 4.209 4.340 -0.002 0.000 0.232 165 R C 2.400 178.677 176.300 -0.039 0.000 1.138 165 R CA 1.360 57.462 56.100 0.003 0.000 0.936 165 R CB -0.399 29.863 30.300 -0.063 0.000 0.839 165 R HN 0.197 nan 8.270 nan 0.000 0.429 166 I N 0.987 121.487 120.570 -0.116 0.000 2.361 166 I HA -0.276 3.893 4.170 -0.002 0.000 0.251 166 I C 1.913 177.993 176.117 -0.062 0.000 1.133 166 I CA 1.482 62.696 61.300 -0.144 0.000 1.413 166 I CB 0.011 37.875 38.000 -0.226 0.000 1.073 166 I HN 0.270 nan 8.210 nan 0.000 0.424 167 K N -0.665 119.719 120.400 -0.026 0.000 2.057 167 K HA -0.243 4.076 4.320 -0.002 0.000 0.206 167 K C 2.066 178.708 176.600 0.069 0.000 1.050 167 K CA 1.595 57.886 56.287 0.006 0.000 0.935 167 K CB -0.359 32.143 32.500 0.004 0.000 0.715 167 K HN 0.526 nan 8.250 nan 0.000 0.439 168 H N 0.784 119.838 119.070 -0.028 0.000 2.353 168 H HA -0.044 4.511 4.556 -0.002 0.000 0.300 168 H C 2.009 177.327 175.328 -0.017 0.000 1.090 168 H CA 1.060 57.099 56.048 -0.014 0.000 1.327 168 H CB 0.136 29.896 29.762 -0.003 0.000 1.383 168 H HN 0.046 nan 8.280 nan 0.000 0.508 169 L N 0.613 121.880 121.223 0.075 0.000 2.265 169 L HA -0.044 4.295 4.340 -0.002 0.000 0.215 169 L C 1.544 178.419 176.870 0.009 0.000 1.117 169 L CA 0.253 55.084 54.840 -0.014 0.000 0.782 169 L CB -0.329 41.694 42.059 -0.059 0.000 0.914 169 L HN 0.291 nan 8.230 nan 0.000 0.441 170 A N 0.000 122.832 122.820 0.020 0.000 2.254 170 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 170 A CA 0.000 52.042 52.037 0.008 0.000 0.836 170 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 170 A HN 0.000 nan 8.150 nan 0.000 0.486