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 2c21_1_C DATA FIRST_RESID 3 DATA SEQUENCE SRRMLHTMIR VGDLDRSIKF YTERLGMKVL RKWDVPEDKY TLVFLGYGPE DATA SEQUENCE MSSTVLELTY NYGVTSYKHD EAYGHIAIGV EDVKELVADM RKHDVPIDYE DATA SEQUENCE DESGFMAFVV DPDGYYIELL NEKTMMEKAE ADMKEQGTA 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.601 174.600 0.002 0.000 1.055 3 S CA 0.000 58.202 58.200 0.003 0.000 1.107 3 S CB 0.000 63.202 63.200 0.004 0.000 0.593 4 R N 1.373 121.875 120.500 0.002 0.000 2.774 4 R HA 0.687 5.027 4.340 -0.000 0.000 0.272 4 R C -1.007 175.293 176.300 0.001 0.000 1.000 4 R CA -1.051 55.048 56.100 -0.000 0.000 0.906 4 R CB 2.390 32.689 30.300 -0.002 0.000 1.227 4 R HN 0.701 nan 8.270 nan 0.000 0.468 5 R N 1.610 122.108 120.500 -0.002 0.000 2.604 5 R HA 0.318 4.657 4.340 -0.000 0.000 0.270 5 R C -1.059 175.237 176.300 -0.008 0.000 1.052 5 R CA -0.721 55.379 56.100 0.001 0.000 0.902 5 R CB 1.561 31.865 30.300 0.007 0.000 1.233 5 R HN 0.407 nan 8.270 nan 0.000 0.455 6 M N 5.965 125.563 119.600 -0.003 0.000 2.251 6 M HA 0.109 4.589 4.480 -0.000 0.000 0.346 6 M C 0.552 176.849 176.300 -0.005 0.000 1.499 6 M CA 0.398 55.691 55.300 -0.012 0.000 1.128 6 M CB 0.642 33.246 32.600 0.006 0.000 1.809 6 M HN 0.720 nan 8.290 nan 0.000 0.464 7 L N 3.557 124.754 121.223 -0.044 0.000 2.269 7 L HA 0.119 4.458 4.340 -0.000 0.000 0.200 7 L C 0.965 177.903 176.870 0.113 0.000 1.069 7 L CA 0.542 55.387 54.840 0.008 0.000 0.804 7 L CB -0.030 42.018 42.059 -0.019 0.000 0.987 7 L HN 0.722 nan 8.230 nan 0.000 0.468 8 H N -2.826 116.282 119.070 0.064 0.000 2.950 8 H HA 0.332 4.888 4.556 -0.001 0.000 0.307 8 H C -1.517 173.827 175.328 0.027 0.000 1.403 8 H CA -0.801 55.289 56.048 0.069 0.000 1.145 8 H CB 1.360 31.212 29.762 0.150 0.000 1.844 8 H HN -0.282 nan 8.280 nan 0.000 0.515 9 T N 2.598 117.269 114.554 0.194 0.000 2.829 9 T HA 0.333 4.683 4.350 -0.000 0.000 0.280 9 T C -0.046 174.678 174.700 0.041 0.000 0.999 9 T CA -0.770 61.379 62.100 0.081 0.000 0.983 9 T CB 1.340 70.231 68.868 0.037 0.000 0.968 9 T HN 0.447 nan 8.240 nan 0.000 0.446 10 M N 5.162 124.746 119.600 -0.027 0.000 2.364 10 M HA 0.630 5.110 4.480 -0.000 0.000 0.334 10 M C -1.340 174.785 176.300 -0.291 0.000 1.107 10 M CA -1.157 54.049 55.300 -0.157 0.000 0.988 10 M CB 0.675 33.209 32.600 -0.110 0.000 1.673 10 M HN 0.773 nan 8.290 nan 0.000 0.441 11 I N 1.747 122.096 120.570 -0.370 0.000 2.730 11 I HA 0.603 4.773 4.170 -0.000 0.000 0.298 11 I C -0.913 174.999 176.117 -0.342 0.000 1.089 11 I CA -1.088 59.936 61.300 -0.460 0.000 1.041 11 I CB 2.212 39.701 38.000 -0.852 0.000 1.235 11 I HN 0.642 nan 8.210 nan 0.000 0.423 12 R N 3.315 123.617 120.500 -0.330 0.000 2.404 12 R HA 0.736 5.076 4.340 -0.000 0.000 0.291 12 R C -0.711 175.422 176.300 -0.278 0.000 1.025 12 R CA -0.811 55.036 56.100 -0.422 0.000 0.991 12 R CB 2.053 31.843 30.300 -0.848 0.000 1.053 12 R HN 0.667 nan 8.270 nan 0.000 0.479 13 V N -1.095 118.831 119.914 0.019 0.000 2.823 13 V HA 0.612 4.732 4.120 -0.000 0.000 0.312 13 V C 0.617 177.019 176.094 0.514 0.000 1.072 13 V CA -0.598 61.871 62.300 0.281 0.000 0.937 13 V CB 1.840 33.791 31.823 0.214 0.000 1.013 13 V HN 0.845 nan 8.190 nan 0.000 0.430 14 G N 1.206 110.286 108.800 0.466 0.000 2.453 14 G HA2 0.079 4.038 3.960 -0.000 0.000 0.215 14 G HA3 0.079 4.038 3.960 -0.000 0.000 0.215 14 G C 0.223 175.303 174.900 0.301 0.000 1.147 14 G CA 1.016 46.346 45.100 0.383 0.000 0.802 14 G HN 0.880 nan 8.290 nan 0.000 0.535 15 D N -0.394 120.105 120.400 0.166 0.000 2.402 15 D HA 0.192 4.832 4.640 -0.000 0.000 0.252 15 D C 0.979 177.268 176.300 -0.019 0.000 1.294 15 D CA -0.732 53.270 54.000 0.002 0.000 0.948 15 D CB 1.469 42.279 40.800 0.016 0.000 1.202 15 D HN -0.107 nan 8.370 nan 0.000 0.561 16 L N 3.720 124.849 121.223 -0.157 0.000 2.017 16 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 16 L C 1.324 178.182 176.870 -0.020 0.000 1.073 16 L CA 1.959 56.758 54.840 -0.069 0.000 0.745 16 L CB -0.240 41.725 42.059 -0.156 0.000 0.894 16 L HN 0.366 nan 8.230 nan 0.000 0.432 17 D N -0.883 119.482 120.400 -0.058 0.000 2.144 17 D HA -0.202 4.437 4.640 -0.000 0.000 0.199 17 D C 2.285 178.601 176.300 0.026 0.000 0.984 17 D CA 1.074 55.064 54.000 -0.016 0.000 0.834 17 D CB -0.135 40.644 40.800 -0.036 0.000 0.955 17 D HN 0.341 nan 8.370 nan 0.000 0.465 18 R N 0.555 121.072 120.500 0.027 0.000 2.075 18 R HA -0.068 4.272 4.340 -0.000 0.000 0.232 18 R C 2.110 178.473 176.300 0.105 0.000 1.126 18 R CA 1.344 57.476 56.100 0.054 0.000 0.963 18 R CB 0.031 30.354 30.300 0.039 0.000 0.858 18 R HN -0.019 nan 8.270 nan 0.000 0.435 19 S N 0.682 116.460 115.700 0.130 0.000 2.368 19 S HA -0.073 4.397 4.470 -0.000 0.000 0.224 19 S C 1.893 176.688 174.600 0.326 0.000 1.029 19 S CA 1.184 59.528 58.200 0.240 0.000 0.988 19 S CB -0.148 63.207 63.200 0.257 0.000 0.838 19 S HN 0.283 nan 8.310 nan 0.000 0.462 20 I N 1.546 122.236 120.570 0.200 0.000 2.208 20 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 20 I C 2.533 178.734 176.117 0.140 0.000 1.097 20 I CA 1.248 62.647 61.300 0.166 0.000 1.363 20 I CB -0.238 37.811 38.000 0.082 0.000 1.051 20 I HN 0.240 nan 8.210 nan 0.000 0.413 21 K N 0.705 121.169 120.400 0.106 0.000 2.057 21 K HA -0.247 4.072 4.320 -0.000 0.000 0.207 21 K C 2.236 178.864 176.600 0.047 0.000 1.049 21 K CA 1.676 58.000 56.287 0.061 0.000 0.931 21 K CB -0.225 32.306 32.500 0.051 0.000 0.714 21 K HN 0.162 nan 8.250 nan 0.000 0.440 22 F N 0.519 120.428 119.950 -0.069 0.000 2.075 22 F HA -0.242 4.285 4.527 -0.000 0.000 0.297 22 F C 1.694 177.361 175.800 -0.222 0.000 1.113 22 F CA 1.610 59.501 58.000 -0.182 0.000 1.218 22 F CB -0.458 38.373 39.000 -0.281 0.000 0.984 22 F HN 0.039 nan 8.300 nan 0.000 0.472 23 Y N 0.767 121.093 120.300 0.043 0.000 2.293 23 Y HA -0.185 4.365 4.550 -0.001 0.000 0.291 23 Y C 2.854 178.659 175.900 -0.159 0.000 1.137 23 Y CA 1.873 59.923 58.100 -0.084 0.000 1.202 23 Y CB -1.195 37.288 38.460 0.038 0.000 0.990 23 Y HN 0.267 nan 8.280 nan 0.000 0.537 24 T N -2.706 111.852 114.554 0.007 0.000 2.781 24 T HA -0.085 4.265 4.350 -0.000 0.000 0.252 24 T C 1.627 176.276 174.700 -0.086 0.000 1.039 24 T CA 1.334 63.416 62.100 -0.030 0.000 1.147 24 T CB -0.405 68.461 68.868 -0.003 0.000 0.865 24 T HN 0.314 nan 8.240 nan 0.000 0.423 25 E N 0.554 120.682 120.200 -0.121 0.000 2.158 25 E HA 0.043 4.393 4.350 -0.000 0.000 0.191 25 E C 2.686 179.142 176.600 -0.239 0.000 0.982 25 E CA 0.406 56.713 56.400 -0.155 0.000 0.823 25 E CB 0.110 29.720 29.700 -0.149 0.000 0.766 25 E HN 0.299 nan 8.360 nan 0.000 0.468 26 R N 0.045 120.329 120.500 -0.361 0.000 2.128 26 R HA 0.130 4.470 4.340 -0.000 0.000 0.211 26 R C 2.045 178.123 176.300 -0.370 0.000 1.067 26 R CA 0.561 56.392 56.100 -0.448 0.000 1.010 26 R CB 0.064 29.928 30.300 -0.726 0.000 0.922 26 R HN 0.199 nan 8.270 nan 0.000 0.457 27 L N -0.742 120.267 121.223 -0.357 0.000 2.638 27 L HA 0.256 4.596 4.340 -0.000 0.000 0.232 27 L C 0.827 177.756 176.870 0.098 0.000 1.099 27 L CA 0.443 55.209 54.840 -0.123 0.000 0.883 27 L CB 0.429 42.431 42.059 -0.094 0.000 1.136 27 L HN 0.390 nan 8.230 nan 0.000 0.492 28 G N 0.540 109.360 108.800 0.033 0.000 2.136 28 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.242 28 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.242 28 G C 0.298 175.285 174.900 0.145 0.000 0.989 28 G CA 0.015 45.189 45.100 0.123 0.000 0.682 28 G HN 0.192 nan 8.290 nan 0.000 0.522 29 M N 0.095 119.645 119.600 -0.083 0.000 2.202 29 M HA 0.405 4.885 4.480 -0.000 0.000 0.316 29 M C 0.895 177.133 176.300 -0.103 0.000 1.138 29 M CA 0.171 55.289 55.300 -0.304 0.000 1.151 29 M CB 0.728 33.097 32.600 -0.384 0.000 1.422 29 M HN 0.379 nan 8.290 nan 0.000 0.471 30 K N 0.086 120.431 120.400 -0.092 0.000 2.208 30 K HA 0.595 4.915 4.320 -0.000 0.000 0.247 30 K C -1.236 175.351 176.600 -0.022 0.000 0.953 30 K CA -0.974 55.295 56.287 -0.030 0.000 0.837 30 K CB 1.361 33.860 32.500 -0.002 0.000 1.131 30 K HN 0.396 nan 8.250 nan 0.000 0.431 31 V N 4.534 124.450 119.914 0.003 0.000 2.485 31 V HA -0.023 4.097 4.120 -0.000 0.000 0.287 31 V C 1.232 177.346 176.094 0.033 0.000 1.022 31 V CA 0.048 62.362 62.300 0.024 0.000 1.067 31 V CB 0.085 31.926 31.823 0.030 0.000 0.967 31 V HN 0.758 nan 8.190 nan 0.000 0.479 32 L N 5.025 126.282 121.223 0.057 0.000 2.189 32 L HA 0.299 4.639 4.340 -0.000 0.000 0.199 32 L C 1.002 177.905 176.870 0.056 0.000 1.074 32 L CA 0.714 55.584 54.840 0.050 0.000 0.783 32 L CB -0.030 42.066 42.059 0.062 0.000 0.955 32 L HN 0.778 nan 8.230 nan 0.000 0.460 33 R N -0.766 119.807 120.500 0.121 0.000 2.709 33 R HA 0.460 4.800 4.340 -0.000 0.000 0.270 33 R C -1.619 174.817 176.300 0.227 0.000 1.038 33 R CA -0.929 55.245 56.100 0.123 0.000 0.872 33 R CB 1.459 31.793 30.300 0.058 0.000 1.259 33 R HN -0.221 nan 8.270 nan 0.000 0.473 34 K N 0.664 121.172 120.400 0.180 0.000 2.281 34 K HA 0.445 4.765 4.320 -0.000 0.000 0.242 34 K C -1.381 175.399 176.600 0.300 0.000 0.971 34 K CA -0.841 55.581 56.287 0.226 0.000 0.834 34 K CB 1.981 34.566 32.500 0.142 0.000 1.181 34 K HN 0.571 nan 8.250 nan 0.000 0.435 35 W N 3.007 124.381 121.300 0.123 0.000 2.642 35 W HA 0.182 4.842 4.660 -0.000 0.000 0.304 35 W C -1.483 175.067 176.519 0.051 0.000 1.023 35 W CA -1.031 56.375 57.345 0.102 0.000 1.290 35 W CB 0.635 30.202 29.460 0.179 0.000 1.190 35 W HN 0.573 nan 8.180 nan 0.000 0.374 36 D N 2.453 123.060 120.400 0.345 0.000 2.255 36 D HA 0.528 5.168 4.640 -0.000 0.000 0.249 36 D C -0.581 175.768 176.300 0.082 0.000 1.078 36 D CA 0.031 54.142 54.000 0.186 0.000 0.896 36 D CB 1.790 42.691 40.800 0.168 0.000 1.194 36 D HN 0.012 nan 8.370 nan 0.000 0.429 37 V N 5.841 125.643 119.914 -0.187 0.000 2.462 37 V HA 0.194 4.314 4.120 -0.000 0.000 0.257 37 V C -1.769 174.109 176.094 -0.361 0.000 0.944 37 V CA -1.055 61.014 62.300 -0.385 0.000 0.903 37 V CB 1.170 32.393 31.823 -1.001 0.000 1.128 37 V HN 0.500 nan 8.190 nan 0.000 0.486 38 P HA -0.184 nan 4.420 nan 0.000 0.218 38 P C 1.618 178.840 177.300 -0.130 0.000 1.148 38 P CA 1.340 64.423 63.100 -0.028 0.000 0.822 38 P CB 0.315 32.093 31.700 0.131 0.000 0.784 39 E N -0.291 119.844 120.200 -0.108 0.000 2.268 39 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 39 E C 0.374 176.911 176.600 -0.106 0.000 0.995 39 E CA 1.209 57.562 56.400 -0.077 0.000 0.836 39 E CB -0.764 28.911 29.700 -0.042 0.000 0.763 39 E HN 0.249 nan 8.360 nan 0.000 0.491 40 D N 0.736 121.025 120.400 -0.184 0.000 2.479 40 D HA 0.082 4.721 4.640 -0.000 0.000 0.218 40 D C -0.283 175.911 176.300 -0.176 0.000 1.177 40 D CA -0.151 53.786 54.000 -0.105 0.000 0.830 40 D CB 0.464 41.293 40.800 0.048 0.000 1.014 40 D HN -0.051 nan 8.370 nan 0.000 0.503 41 K N 0.319 120.428 120.400 -0.484 0.000 3.096 41 K HA -0.225 4.095 4.320 -0.000 0.000 0.266 41 K C -0.488 175.545 176.600 -0.944 0.000 1.043 41 K CA 0.641 56.339 56.287 -0.981 0.000 0.758 41 K CB -2.834 29.414 32.500 -0.420 0.000 1.260 41 K HN 0.535 nan 8.250 nan 0.000 0.481 42 Y N -3.806 116.024 120.300 -0.783 0.000 2.625 42 Y HA 0.726 5.276 4.550 -0.000 0.000 0.338 42 Y C -0.422 175.487 175.900 0.015 0.000 1.123 42 Y CA -1.150 56.760 58.100 -0.315 0.000 1.046 42 Y CB 1.468 39.801 38.460 -0.211 0.000 1.299 42 Y HN -0.064 nan 8.280 nan 0.000 0.464 43 T N 3.411 118.193 114.554 0.381 0.000 2.881 43 T HA 0.624 4.974 4.350 -0.000 0.000 0.290 43 T C -0.937 173.931 174.700 0.281 0.000 1.000 43 T CA -0.675 61.616 62.100 0.317 0.000 0.978 43 T CB 1.220 70.321 68.868 0.389 0.000 0.997 43 T HN 0.657 nan 8.240 nan 0.000 0.443 44 L N 2.345 123.688 121.223 0.200 0.000 2.334 44 L HA 0.890 5.229 4.340 -0.000 0.000 0.273 44 L C -0.735 176.154 176.870 0.032 0.000 1.013 44 L CA -1.206 53.659 54.840 0.042 0.000 0.816 44 L CB 1.755 43.801 42.059 -0.021 0.000 1.278 44 L HN 0.312 nan 8.230 nan 0.000 0.431 45 V N 1.857 121.680 119.914 -0.151 0.000 2.686 45 V HA 0.434 4.554 4.120 -0.000 0.000 0.306 45 V C -0.875 175.026 176.094 -0.322 0.000 1.065 45 V CA -0.475 61.772 62.300 -0.089 0.000 0.894 45 V CB 1.979 33.793 31.823 -0.016 0.000 1.004 45 V HN 0.378 nan 8.190 nan 0.000 0.424 46 F N 4.952 124.889 119.950 -0.022 0.000 2.415 46 F HA 0.756 5.283 4.527 -0.000 0.000 0.348 46 F C -0.067 175.690 175.800 -0.072 0.000 1.119 46 F CA -0.475 57.481 58.000 -0.072 0.000 1.069 46 F CB 1.441 40.410 39.000 -0.051 0.000 1.124 46 F HN 0.194 nan 8.300 nan 0.000 0.472 47 L N 2.360 123.597 121.223 0.024 0.000 2.401 47 L HA 0.970 5.309 4.340 -0.000 0.000 0.266 47 L C 0.062 176.876 176.870 -0.094 0.000 0.991 47 L CA -0.416 54.392 54.840 -0.052 0.000 0.818 47 L CB 2.306 44.289 42.059 -0.127 0.000 1.321 47 L HN 0.781 nan 8.230 nan 0.000 0.413 48 G N -0.291 108.421 108.800 -0.147 0.000 2.488 48 G HA2 0.301 4.260 3.960 -0.000 0.000 0.301 48 G HA3 0.301 4.260 3.960 -0.000 0.000 0.301 48 G C -1.144 173.581 174.900 -0.292 0.000 1.339 48 G CA -0.360 44.607 45.100 -0.221 0.000 0.803 48 G HN 0.304 nan 8.290 nan 0.000 0.482 49 Y N 0.146 120.469 120.300 0.038 0.000 2.482 49 Y HA 0.464 5.014 4.550 -0.001 0.000 0.270 49 Y C 1.602 177.517 175.900 0.024 0.000 1.152 49 Y CA 0.415 58.532 58.100 0.028 0.000 1.292 49 Y CB 0.860 39.335 38.460 0.025 0.000 1.070 49 Y HN 0.795 nan 8.280 nan 0.000 0.528 50 G N -1.117 107.763 108.800 0.132 0.000 2.645 50 G HA2 0.498 4.457 3.960 -0.000 0.000 0.292 50 G HA3 0.498 4.457 3.960 -0.000 0.000 0.292 50 G C -3.164 171.766 174.900 0.050 0.000 1.415 50 G CA -1.571 43.578 45.100 0.083 0.000 0.785 50 G HN -0.374 nan 8.290 nan 0.000 0.483 51 P HA 0.250 nan 4.420 nan 0.000 0.272 51 P C 0.504 177.813 177.300 0.015 0.000 1.240 51 P CA -0.194 62.915 63.100 0.014 0.000 0.791 51 P CB 1.095 32.797 31.700 0.003 0.000 0.978 52 E N 0.047 120.243 120.200 -0.007 0.000 2.209 52 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 52 E C 1.522 178.124 176.600 0.003 0.000 0.993 52 E CA 1.423 57.820 56.400 -0.004 0.000 0.819 52 E CB -0.521 29.138 29.700 -0.068 0.000 0.745 52 E HN 0.374 nan 8.360 nan 0.000 0.477 53 M N -0.219 119.377 119.600 -0.007 0.000 2.279 53 M HA -0.117 4.363 4.480 -0.000 0.000 0.264 53 M C 1.942 178.248 176.300 0.010 0.000 1.062 53 M CA 1.395 56.693 55.300 -0.002 0.000 1.099 53 M CB 0.171 32.766 32.600 -0.008 0.000 1.394 53 M HN 0.055 nan 8.290 nan 0.000 0.426 54 S N -3.344 112.367 115.700 0.019 0.000 2.787 54 S HA 0.378 4.847 4.470 -0.000 0.000 0.255 54 S C 0.395 175.018 174.600 0.038 0.000 1.051 54 S CA -0.593 57.622 58.200 0.025 0.000 1.124 54 S CB 0.346 63.560 63.200 0.023 0.000 1.104 54 S HN 0.146 nan 8.310 nan 0.000 0.623 55 S N 1.030 116.759 115.700 0.048 0.000 2.632 55 S HA 0.683 5.153 4.470 -0.000 0.000 0.289 55 S C -0.875 173.769 174.600 0.074 0.000 1.115 55 S CA -0.662 57.578 58.200 0.067 0.000 0.889 55 S CB 1.754 65.006 63.200 0.086 0.000 1.116 55 S HN 0.272 nan 8.310 nan 0.000 0.486 56 T N 1.940 116.546 114.554 0.087 0.000 2.799 56 T HA 0.634 4.984 4.350 -0.000 0.000 0.286 56 T C 0.201 174.970 174.700 0.115 0.000 0.973 56 T CA -0.516 61.644 62.100 0.099 0.000 1.035 56 T CB 0.856 69.775 68.868 0.084 0.000 0.932 56 T HN 0.619 nan 8.240 nan 0.000 0.469 57 V N 1.529 121.529 119.914 0.144 0.000 3.139 57 V HA 0.876 4.996 4.120 -0.000 0.000 0.310 57 V C -1.278 174.875 176.094 0.099 0.000 1.260 57 V CA -1.260 61.107 62.300 0.112 0.000 1.064 57 V CB 1.735 33.635 31.823 0.127 0.000 1.160 57 V HN 0.611 nan 8.190 nan 0.000 0.470 58 L N 1.435 122.653 121.223 -0.007 0.000 2.333 58 L HA 0.644 4.984 4.340 -0.000 0.000 0.280 58 L C -0.293 176.444 176.870 -0.221 0.000 1.004 58 L CA -0.120 54.639 54.840 -0.134 0.000 0.820 58 L CB 1.253 43.133 42.059 -0.299 0.000 1.247 58 L HN 1.008 nan 8.230 nan 0.000 0.416 59 E N 5.326 125.328 120.200 -0.329 0.000 2.133 59 E HA 0.442 4.792 4.350 -0.000 0.000 0.274 59 E C -1.531 174.779 176.600 -0.483 0.000 0.930 59 E CA -0.608 55.398 56.400 -0.656 0.000 0.770 59 E CB 0.969 30.146 29.700 -0.871 0.000 1.104 59 E HN 0.679 nan 8.360 nan 0.000 0.403 60 L N 3.659 124.618 121.223 -0.440 0.000 2.295 60 L HA 0.403 4.743 4.340 -0.000 0.000 0.285 60 L C -0.141 176.601 176.870 -0.213 0.000 1.035 60 L CA -0.661 54.013 54.840 -0.275 0.000 0.806 60 L CB 1.809 43.770 42.059 -0.163 0.000 1.214 60 L HN 0.526 nan 8.230 nan 0.000 0.426 61 T N 1.722 116.185 114.554 -0.151 0.000 2.770 61 T HA 0.295 4.645 4.350 -0.000 0.000 0.283 61 T C -0.989 173.763 174.700 0.087 0.000 0.988 61 T CA -0.310 61.748 62.100 -0.070 0.000 0.957 61 T CB 0.716 69.473 68.868 -0.184 0.000 0.930 61 T HN 0.284 nan 8.240 nan 0.000 0.443 62 Y N 4.374 124.724 120.300 0.083 0.000 2.335 62 Y HA 0.416 4.965 4.550 -0.000 0.000 0.339 62 Y C -0.199 175.848 175.900 0.245 0.000 0.987 62 Y CA -1.255 56.948 58.100 0.172 0.000 1.140 62 Y CB 0.622 39.187 38.460 0.174 0.000 1.173 62 Y HN 0.471 nan 8.280 nan 0.000 0.486 63 N N 6.513 124.995 118.700 -0.363 0.000 2.434 63 N HA 0.109 4.848 4.740 -0.000 0.000 0.272 63 N C -1.043 174.088 175.510 -0.631 0.000 1.040 63 N CA -0.252 52.598 53.050 -0.333 0.000 0.956 63 N CB 0.753 39.178 38.487 -0.104 0.000 1.108 63 N HN 0.731 nan 8.380 nan 0.000 0.481 64 Y N 0.333 120.316 120.300 -0.527 0.000 2.721 64 Y HA -0.018 4.532 4.550 -0.001 0.000 0.329 64 Y C 1.795 177.579 175.900 -0.193 0.000 1.211 64 Y CA -0.175 57.721 58.100 -0.340 0.000 1.512 64 Y CB 0.426 38.850 38.460 -0.060 0.000 1.249 64 Y HN 0.823 nan 8.280 nan 0.000 0.549 65 G N 2.303 111.143 108.800 0.067 0.000 2.184 65 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.264 65 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.264 65 G C -0.388 174.508 174.900 -0.006 0.000 0.975 65 G CA 0.020 45.155 45.100 0.058 0.000 0.642 65 G HN 0.496 nan 8.290 nan 0.000 0.536 66 V N 2.004 121.876 119.914 -0.071 0.000 2.333 66 V HA 0.511 4.631 4.120 -0.000 0.000 0.274 66 V C 1.460 177.506 176.094 -0.080 0.000 1.028 66 V CA 0.560 62.778 62.300 -0.137 0.000 0.851 66 V CB 1.094 32.797 31.823 -0.200 0.000 1.000 66 V HN 0.614 nan 8.190 nan 0.000 0.456 67 T N 0.072 114.569 114.554 -0.096 0.000 3.060 67 T HA 0.222 4.572 4.350 -0.000 0.000 0.249 67 T C 0.623 175.294 174.700 -0.049 0.000 1.079 67 T CA 0.409 62.509 62.100 -0.001 0.000 1.013 67 T CB 0.378 69.244 68.868 -0.002 0.000 0.975 67 T HN 0.577 nan 8.240 nan 0.000 0.518 68 S N -0.814 114.739 115.700 -0.244 0.000 2.578 68 S HA 0.606 5.076 4.470 -0.000 0.000 0.272 68 S C -2.430 171.858 174.600 -0.520 0.000 1.145 68 S CA -0.910 57.165 58.200 -0.208 0.000 0.835 68 S CB 0.910 64.042 63.200 -0.113 0.000 1.104 68 S HN 0.312 nan 8.310 nan 0.000 0.458 69 Y N 1.442 121.668 120.300 -0.124 0.000 2.512 69 Y HA 0.549 5.099 4.550 -0.001 0.000 0.348 69 Y C -0.068 175.606 175.900 -0.378 0.000 0.990 69 Y CA -0.804 57.156 58.100 -0.233 0.000 1.033 69 Y CB 1.772 40.074 38.460 -0.263 0.000 1.259 69 Y HN 0.728 nan 8.280 nan 0.000 0.461 70 K N 2.680 122.965 120.400 -0.192 0.000 2.130 70 K HA 0.384 4.703 4.320 -0.000 0.000 0.268 70 K C -1.200 175.181 176.600 -0.366 0.000 0.983 70 K CA -0.542 55.613 56.287 -0.220 0.000 0.893 70 K CB 0.691 33.138 32.500 -0.089 0.000 1.066 70 K HN 0.725 nan 8.250 nan 0.000 0.450 71 H N 2.306 121.361 119.070 -0.025 0.000 2.458 71 H HA 0.103 4.659 4.556 -0.001 0.000 0.330 71 H C -0.534 174.818 175.328 0.041 0.000 1.111 71 H CA -0.692 55.354 56.048 -0.004 0.000 1.245 71 H CB 1.555 31.298 29.762 -0.031 0.000 1.456 71 H HN 0.801 nan 8.280 nan 0.000 0.488 72 D N 0.532 121.036 120.400 0.173 0.000 2.433 72 D HA 0.016 4.656 4.640 -0.000 0.000 0.255 72 D C 0.305 176.692 176.300 0.144 0.000 1.226 72 D CA -0.563 53.515 54.000 0.129 0.000 1.015 72 D CB 0.804 41.669 40.800 0.108 0.000 1.091 72 D HN 0.505 nan 8.370 nan 0.000 0.527 73 E N -1.016 119.242 120.200 0.095 0.000 2.403 73 E HA 0.277 4.627 4.350 -0.000 0.000 0.188 73 E C 0.520 177.157 176.600 0.061 0.000 1.056 73 E CA -0.139 56.302 56.400 0.069 0.000 0.892 73 E CB 0.373 30.096 29.700 0.037 0.000 1.049 73 E HN 0.484 nan 8.360 nan 0.000 0.465 74 A N 0.667 123.546 122.820 0.098 0.000 1.997 74 A HA 0.046 4.366 4.320 -0.000 0.000 0.214 74 A C 0.465 178.116 177.584 0.112 0.000 1.458 74 A CA -0.123 51.968 52.037 0.090 0.000 0.692 74 A CB -0.350 18.709 19.000 0.099 0.000 1.145 74 A HN 0.341 nan 8.150 nan 0.000 0.515 75 Y N 1.484 121.829 120.300 0.075 0.000 2.610 75 Y HA 0.373 4.923 4.550 -0.001 0.000 0.332 75 Y C 1.215 177.175 175.900 0.101 0.000 1.201 75 Y CA -0.048 58.104 58.100 0.087 0.000 1.465 75 Y CB 0.624 39.170 38.460 0.143 0.000 1.283 75 Y HN 0.199 nan 8.280 nan 0.000 0.563 76 G N 4.180 112.461 108.800 -0.865 0.000 2.680 76 G HA2 0.166 4.126 3.960 -0.000 0.000 0.224 76 G HA3 0.166 4.126 3.960 -0.000 0.000 0.224 76 G C -0.285 174.207 174.900 -0.680 0.000 1.454 76 G CA 0.736 45.454 45.100 -0.636 0.000 0.900 76 G HN 0.928 nan 8.290 nan 0.000 0.570 77 H N -1.938 116.729 119.070 -0.672 0.000 2.921 77 H HA 0.368 4.924 4.556 -0.001 0.000 0.287 77 H C -1.804 173.566 175.328 0.069 0.000 1.434 77 H CA -0.968 55.011 56.048 -0.115 0.000 1.178 77 H CB 0.410 30.297 29.762 0.207 0.000 1.836 77 H HN 0.207 nan 8.280 nan 0.000 0.495 78 I N 1.160 121.976 120.570 0.411 0.000 2.498 78 I HA 0.559 4.729 4.170 -0.000 0.000 0.301 78 I C 0.208 176.539 176.117 0.357 0.000 0.984 78 I CA -0.776 60.722 61.300 0.331 0.000 1.204 78 I CB 1.680 39.838 38.000 0.263 0.000 1.362 78 I HN 0.717 nan 8.210 nan 0.000 0.471 79 A N 7.306 130.285 122.820 0.265 0.000 2.318 79 A HA 0.801 5.121 4.320 -0.000 0.000 0.324 79 A C -0.713 176.928 177.584 0.095 0.000 1.170 79 A CA -0.463 51.651 52.037 0.129 0.000 0.810 79 A CB 0.681 19.742 19.000 0.102 0.000 1.198 79 A HN 0.634 nan 8.150 nan 0.000 0.484 80 I N 2.157 122.755 120.570 0.046 0.000 2.406 80 I HA 0.440 4.610 4.170 -0.000 0.000 0.290 80 I C 0.807 176.899 176.117 -0.041 0.000 0.999 80 I CA -0.585 60.747 61.300 0.053 0.000 1.124 80 I CB 2.168 40.245 38.000 0.127 0.000 1.289 80 I HN 0.737 nan 8.210 nan 0.000 0.441 81 G N 5.662 114.428 108.800 -0.058 0.000 2.353 81 G HA2 0.550 4.510 3.960 -0.000 0.000 0.284 81 G HA3 0.550 4.510 3.960 -0.000 0.000 0.284 81 G C -0.393 174.431 174.900 -0.127 0.000 1.172 81 G CA -0.262 44.786 45.100 -0.087 0.000 0.854 81 G HN 0.530 nan 8.290 nan 0.000 0.485 82 V N -0.211 119.637 119.914 -0.110 0.000 3.158 82 V HA 0.597 4.717 4.120 -0.000 0.000 0.311 82 V C 0.587 176.635 176.094 -0.077 0.000 1.181 82 V CA -0.834 61.399 62.300 -0.111 0.000 1.054 82 V CB 1.987 33.750 31.823 -0.100 0.000 1.085 82 V HN 0.696 nan 8.190 nan 0.000 0.446 83 E N 0.115 120.274 120.200 -0.068 0.000 2.170 83 E HA 0.073 4.422 4.350 -0.000 0.000 0.191 83 E C -0.291 176.291 176.600 -0.030 0.000 0.981 83 E CA 1.149 57.523 56.400 -0.043 0.000 0.830 83 E CB 0.346 30.022 29.700 -0.040 0.000 0.775 83 E HN 0.792 nan 8.360 nan 0.000 0.470 84 D N -0.011 120.368 120.400 -0.036 0.000 2.328 84 D HA 0.070 4.710 4.640 -0.000 0.000 0.243 84 D C 0.604 176.883 176.300 -0.035 0.000 1.324 84 D CA -0.160 53.824 54.000 -0.027 0.000 0.966 84 D CB 1.412 42.200 40.800 -0.020 0.000 1.324 84 D HN -0.227 nan 8.370 nan 0.000 0.549 85 V N 3.894 123.782 119.914 -0.043 0.000 2.343 85 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 85 V C 2.438 178.506 176.094 -0.043 0.000 1.051 85 V CA 1.607 63.873 62.300 -0.058 0.000 1.036 85 V CB -0.189 31.585 31.823 -0.081 0.000 0.654 85 V HN 0.464 nan 8.190 nan 0.000 0.451 86 K N -0.312 120.069 120.400 -0.031 0.000 2.057 86 K HA -0.233 4.087 4.320 -0.000 0.000 0.207 86 K C 2.261 178.850 176.600 -0.018 0.000 1.049 86 K CA 1.741 58.013 56.287 -0.025 0.000 0.931 86 K CB -0.167 32.322 32.500 -0.018 0.000 0.714 86 K HN 0.562 nan 8.250 nan 0.000 0.440 87 E N 0.828 121.019 120.200 -0.016 0.000 2.072 87 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 87 E C 2.026 178.622 176.600 -0.007 0.000 0.985 87 E CA 0.764 57.158 56.400 -0.010 0.000 0.801 87 E CB 0.062 29.755 29.700 -0.010 0.000 0.750 87 E HN 0.088 nan 8.360 nan 0.000 0.452 88 L N 0.553 121.766 121.223 -0.016 0.000 2.056 88 L HA -0.125 4.214 4.340 -0.000 0.000 0.207 88 L C 2.277 179.144 176.870 -0.005 0.000 1.078 88 L CA 1.302 56.132 54.840 -0.017 0.000 0.749 88 L CB -0.538 41.501 42.059 -0.032 0.000 0.901 88 L HN 0.032 nan 8.230 nan 0.000 0.433 89 V N 0.171 120.080 119.914 -0.008 0.000 2.332 89 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 89 V C 2.819 178.923 176.094 0.017 0.000 1.055 89 V CA 1.629 63.932 62.300 0.005 0.000 1.038 89 V CB -1.352 30.464 31.823 -0.012 0.000 0.651 89 V HN 0.616 nan 8.190 nan 0.000 0.450 90 A N -0.026 122.799 122.820 0.009 0.000 1.908 90 A HA -0.327 3.993 4.320 -0.000 0.000 0.218 90 A C 2.053 179.655 177.584 0.031 0.000 1.181 90 A CA 2.351 54.396 52.037 0.012 0.000 0.627 90 A CB -0.731 18.271 19.000 0.004 0.000 0.818 90 A HN 0.604 nan 8.150 nan 0.000 0.445 91 D N -0.999 119.427 120.400 0.045 0.000 2.144 91 D HA -0.122 4.517 4.640 -0.000 0.000 0.200 91 D C 2.017 178.414 176.300 0.161 0.000 0.978 91 D CA 1.496 55.556 54.000 0.099 0.000 0.833 91 D CB -0.183 40.660 40.800 0.072 0.000 0.961 91 D HN 0.467 nan 8.370 nan 0.000 0.470 92 M N -0.407 119.250 119.600 0.095 0.000 2.086 92 M HA -0.124 4.356 4.480 -0.000 0.000 0.261 92 M C 2.398 178.770 176.300 0.121 0.000 1.067 92 M CA 1.360 56.726 55.300 0.111 0.000 1.116 92 M CB -0.160 32.490 32.600 0.084 0.000 1.348 92 M HN -0.025 nan 8.290 nan 0.000 0.407 93 R N 0.166 120.710 120.500 0.075 0.000 2.091 93 R HA -0.173 4.167 4.340 -0.000 0.000 0.238 93 R C 2.232 178.544 176.300 0.021 0.000 1.136 93 R CA 1.430 57.558 56.100 0.048 0.000 0.959 93 R CB -0.409 29.907 30.300 0.025 0.000 0.856 93 R HN 0.351 nan 8.270 nan 0.000 0.437 94 K N 0.283 120.682 120.400 -0.003 0.000 2.103 94 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 94 K C 0.576 177.028 176.600 -0.247 0.000 1.048 94 K CA 1.673 57.886 56.287 -0.123 0.000 0.930 94 K CB -0.007 32.401 32.500 -0.153 0.000 0.716 94 K HN 0.339 nan 8.250 nan 0.000 0.444 95 H N 0.459 119.541 119.070 0.019 0.000 2.507 95 H HA 0.141 4.697 4.556 -0.001 0.000 0.294 95 H C -0.773 174.579 175.328 0.041 0.000 1.064 95 H CA 0.195 56.259 56.048 0.027 0.000 1.138 95 H CB 0.537 30.314 29.762 0.026 0.000 1.515 95 H HN 0.270 nan 8.280 nan 0.000 0.547 96 D N -0.308 120.146 120.400 0.091 0.000 2.870 96 D HA -0.155 4.484 4.640 -0.000 0.000 0.228 96 D C -0.466 175.886 176.300 0.087 0.000 1.147 96 D CA 0.395 54.436 54.000 0.069 0.000 0.757 96 D CB -1.567 39.264 40.800 0.051 0.000 1.091 96 D HN 0.189 nan 8.370 nan 0.000 0.429 97 V N 0.941 120.928 119.914 0.121 0.000 2.508 97 V HA 0.200 4.319 4.120 -0.000 0.000 0.281 97 V C -1.653 174.494 176.094 0.090 0.000 1.041 97 V CA -1.001 61.376 62.300 0.129 0.000 1.016 97 V CB 0.965 32.919 31.823 0.218 0.000 0.984 97 V HN -0.085 nan 8.190 nan 0.000 0.478 98 P HA 0.177 nan 4.420 nan 0.000 0.267 98 P C -0.726 176.630 177.300 0.093 0.000 1.205 98 P CA -0.042 63.092 63.100 0.057 0.000 0.765 98 P CB 0.245 31.959 31.700 0.024 0.000 0.828 99 I N 3.324 123.953 120.570 0.098 0.000 2.328 99 I HA 0.119 4.288 4.170 -0.000 0.000 0.287 99 I C 1.240 177.448 176.117 0.151 0.000 1.012 99 I CA -0.114 61.259 61.300 0.122 0.000 1.195 99 I CB 0.731 38.778 38.000 0.079 0.000 1.350 99 I HN 0.385 nan 8.210 nan 0.000 0.464 100 D N 5.345 125.883 120.400 0.231 0.000 2.162 100 D HA -0.122 4.518 4.640 -0.000 0.000 0.203 100 D C -0.314 176.159 176.300 0.288 0.000 0.967 100 D CA 1.377 55.532 54.000 0.258 0.000 0.840 100 D CB 0.460 41.472 40.800 0.355 0.000 0.972 100 D HN 0.451 nan 8.370 nan 0.000 0.482 101 Y N -0.357 120.038 120.300 0.159 0.000 2.521 101 Y HA 0.359 4.908 4.550 -0.000 0.000 0.328 101 Y C -2.035 173.937 175.900 0.120 0.000 1.151 101 Y CA -1.084 57.097 58.100 0.135 0.000 1.054 101 Y CB 1.283 39.848 38.460 0.175 0.000 1.338 101 Y HN -0.134 nan 8.280 nan 0.000 0.453 102 E N 4.807 124.547 120.200 -0.768 0.000 2.287 102 E HA 0.258 4.608 4.350 -0.000 0.000 0.274 102 E C -1.620 174.512 176.600 -0.781 0.000 0.896 102 E CA -0.822 55.232 56.400 -0.577 0.000 0.788 102 E CB 1.202 30.760 29.700 -0.237 0.000 1.244 102 E HN 0.726 nan 8.360 nan 0.000 0.408 103 D N 2.809 122.872 120.400 -0.562 0.000 2.398 103 D HA 0.036 4.676 4.640 -0.000 0.000 0.247 103 D C 0.650 176.883 176.300 -0.111 0.000 1.227 103 D CA -0.190 53.663 54.000 -0.244 0.000 0.980 103 D CB 0.825 41.656 40.800 0.053 0.000 1.106 103 D HN 0.335 nan 8.370 nan 0.000 0.493 104 E N -1.048 119.136 120.200 -0.028 0.000 2.216 104 E HA -0.058 4.291 4.350 -0.000 0.000 0.192 104 E C 1.809 178.414 176.600 0.008 0.000 0.988 104 E CA 1.136 57.528 56.400 -0.012 0.000 0.834 104 E CB -0.126 29.577 29.700 0.005 0.000 0.772 104 E HN 0.514 nan 8.360 nan 0.000 0.479 105 S N -1.701 114.021 115.700 0.037 0.000 2.524 105 S HA 0.195 4.665 4.470 -0.000 0.000 0.216 105 S C 1.609 176.245 174.600 0.060 0.000 0.987 105 S CA 0.501 58.731 58.200 0.050 0.000 0.909 105 S CB 0.402 63.643 63.200 0.068 0.000 0.781 105 S HN 0.271 nan 8.310 nan 0.000 0.521 106 G N 0.778 109.609 108.800 0.052 0.000 2.132 106 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.234 106 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.234 106 G C 0.209 175.158 174.900 0.082 0.000 0.989 106 G CA 0.274 45.397 45.100 0.038 0.000 0.676 106 G HN 0.570 nan 8.290 nan 0.000 0.522 107 F N 0.426 120.369 119.950 -0.011 0.000 2.187 107 F HA 0.561 5.087 4.527 -0.001 0.000 0.295 107 F C 1.172 176.965 175.800 -0.012 0.000 1.091 107 F CA 1.671 59.669 58.000 -0.004 0.000 1.308 107 F CB 0.155 39.164 39.000 0.015 0.000 1.030 107 F HN 0.309 nan 8.300 nan 0.000 0.487 108 M N 0.195 119.654 119.600 -0.235 0.000 2.470 108 M HA 0.593 5.072 4.480 -0.000 0.000 0.285 108 M C -2.111 174.112 176.300 -0.127 0.000 1.213 108 M CA -0.523 54.573 55.300 -0.340 0.000 0.901 108 M CB 2.134 34.577 32.600 -0.262 0.000 1.718 108 M HN 0.004 nan 8.290 nan 0.000 0.469 109 A N 2.875 125.580 122.820 -0.191 0.000 2.594 109 A HA 0.852 5.172 4.320 -0.000 0.000 0.295 109 A C -2.297 175.183 177.584 -0.174 0.000 1.071 109 A CA -0.499 51.498 52.037 -0.066 0.000 0.685 109 A CB 1.462 20.414 19.000 -0.079 0.000 1.285 109 A HN 0.766 nan 8.150 nan 0.000 0.405 110 F N 0.746 120.775 119.950 0.132 0.000 2.482 110 F HA 0.587 5.114 4.527 0.000 0.000 0.331 110 F C 0.430 176.329 175.800 0.165 0.000 1.115 110 F CA -0.367 57.708 58.000 0.125 0.000 0.955 110 F CB 2.439 41.502 39.000 0.105 0.000 1.136 110 F HN 0.607 nan 8.300 nan 0.000 0.452 111 V N 1.033 121.149 119.914 0.337 0.000 3.046 111 V HA 0.851 4.971 4.120 -0.000 0.000 0.316 111 V C -1.136 175.106 176.094 0.247 0.000 1.104 111 V CA -0.980 61.478 62.300 0.265 0.000 1.006 111 V CB 1.802 33.753 31.823 0.213 0.000 1.058 111 V HN 0.407 nan 8.190 nan 0.000 0.440 112 V N 3.200 123.171 119.914 0.095 0.000 2.417 112 V HA 0.426 4.546 4.120 -0.000 0.000 0.291 112 V C -0.197 175.757 176.094 -0.233 0.000 1.024 112 V CA -0.337 61.896 62.300 -0.112 0.000 0.861 112 V CB 1.174 32.880 31.823 -0.195 0.000 0.985 112 V HN 1.189 nan 8.190 nan 0.000 0.436 113 D N 6.119 126.310 120.400 -0.348 0.000 2.377 113 D HA 0.208 4.848 4.640 -0.000 0.000 0.245 113 D C -1.864 174.127 176.300 -0.516 0.000 1.196 113 D CA -1.919 51.584 54.000 -0.827 0.000 0.962 113 D CB 0.960 41.390 40.800 -0.617 0.000 1.127 113 D HN 0.207 nan 8.370 nan 0.000 0.471 114 P HA -0.085 nan 4.420 nan 0.000 0.219 114 P C 0.382 177.645 177.300 -0.061 0.000 1.146 114 P CA 1.157 64.127 63.100 -0.216 0.000 0.808 114 P CB 0.166 31.779 31.700 -0.145 0.000 0.779 115 D N -2.321 118.097 120.400 0.029 0.000 2.349 115 D HA 0.128 4.768 4.640 -0.000 0.000 0.214 115 D C 1.355 177.695 176.300 0.067 0.000 1.063 115 D CA 0.772 54.847 54.000 0.125 0.000 0.847 115 D CB 0.259 41.250 40.800 0.317 0.000 0.933 115 D HN 0.157 nan 8.370 nan 0.000 0.513 116 G N 0.790 109.537 108.800 -0.088 0.000 2.159 116 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.227 116 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.227 116 G C -0.020 174.434 174.900 -0.744 0.000 0.986 116 G CA -0.408 44.511 45.100 -0.303 0.000 0.651 116 G HN 0.252 nan 8.290 nan 0.000 0.523 117 Y N -0.255 119.821 120.300 -0.374 0.000 2.326 117 Y HA 0.586 5.135 4.550 -0.000 0.000 0.333 117 Y C 0.882 176.636 175.900 -0.244 0.000 1.240 117 Y CA -0.386 57.550 58.100 -0.273 0.000 1.365 117 Y CB 0.491 39.010 38.460 0.098 0.000 1.289 117 Y HN 0.181 nan 8.280 nan 0.000 0.548 118 Y N 2.248 122.704 120.300 0.261 0.000 2.323 118 Y HA 0.398 4.948 4.550 -0.001 0.000 0.331 118 Y C -0.195 175.924 175.900 0.365 0.000 1.092 118 Y CA -0.678 57.586 58.100 0.272 0.000 1.150 118 Y CB 0.835 39.433 38.460 0.229 0.000 1.200 118 Y HN 0.221 nan 8.280 nan 0.000 0.472 119 I N 2.913 123.774 120.570 0.485 0.000 2.418 119 I HA 0.203 4.373 4.170 -0.000 0.000 0.287 119 I C -0.334 175.831 176.117 0.081 0.000 1.008 119 I CA -0.898 60.599 61.300 0.328 0.000 1.104 119 I CB 1.628 39.816 38.000 0.314 0.000 1.264 119 I HN 0.685 nan 8.210 nan 0.000 0.438 120 E N 6.903 126.982 120.200 -0.201 0.000 2.200 120 E HA 0.500 4.849 4.350 -0.000 0.000 0.283 120 E C -1.360 175.014 176.600 -0.378 0.000 1.015 120 E CA -0.558 55.386 56.400 -0.760 0.000 0.819 120 E CB 1.187 30.237 29.700 -1.083 0.000 1.081 120 E HN 0.473 nan 8.360 nan 0.000 0.397 121 L N 5.980 126.973 121.223 -0.383 0.000 2.296 121 L HA 0.475 4.815 4.340 -0.000 0.000 0.286 121 L C -0.553 176.120 176.870 -0.328 0.000 1.023 121 L CA -0.671 54.023 54.840 -0.243 0.000 0.812 121 L CB 0.905 42.870 42.059 -0.157 0.000 1.223 121 L HN 0.456 nan 8.230 nan 0.000 0.421 122 L N 3.078 124.127 121.223 -0.289 0.000 2.381 122 L HA 0.405 4.745 4.340 -0.000 0.000 0.268 122 L C 0.055 176.788 176.870 -0.229 0.000 0.997 122 L CA -0.659 53.944 54.840 -0.394 0.000 0.818 122 L CB 2.168 43.993 42.059 -0.390 0.000 1.310 122 L HN 0.571 nan 8.230 nan 0.000 0.416 123 N N 2.455 121.039 118.700 -0.193 0.000 2.416 123 N HA -0.082 4.658 4.740 -0.000 0.000 0.271 123 N C 0.785 176.309 175.510 0.023 0.000 1.245 123 N CA 0.406 53.440 53.050 -0.026 0.000 0.940 123 N CB 1.004 39.543 38.487 0.087 0.000 1.175 123 N HN 0.784 nan 8.380 nan 0.000 0.483 124 E N 4.048 124.242 120.200 -0.009 0.000 2.077 124 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 124 E C 1.584 178.209 176.600 0.041 0.000 0.989 124 E CA 1.209 57.611 56.400 0.004 0.000 0.800 124 E CB 0.130 29.814 29.700 -0.027 0.000 0.746 124 E HN 0.647 nan 8.360 nan 0.000 0.452 125 K N -0.388 120.035 120.400 0.037 0.000 2.026 125 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 125 K C 2.048 178.686 176.600 0.064 0.000 1.048 125 K CA 1.955 58.265 56.287 0.039 0.000 0.929 125 K CB -0.139 32.377 32.500 0.026 0.000 0.713 125 K HN 0.091 nan 8.250 nan 0.000 0.439 126 T N 1.170 115.787 114.554 0.106 0.000 2.777 126 T HA -0.157 4.193 4.350 -0.000 0.000 0.266 126 T C 1.657 176.451 174.700 0.157 0.000 1.040 126 T CA 1.511 63.681 62.100 0.117 0.000 1.141 126 T CB -0.171 68.801 68.868 0.173 0.000 0.868 126 T HN 0.249 nan 8.240 nan 0.000 0.444 127 M N 0.981 120.748 119.600 0.278 0.000 2.117 127 M HA -0.005 4.475 4.480 -0.000 0.000 0.262 127 M C 1.906 178.281 176.300 0.126 0.000 1.065 127 M CA 1.595 57.059 55.300 0.273 0.000 1.114 127 M CB -0.442 32.288 32.600 0.218 0.000 1.361 127 M HN 0.043 nan 8.290 nan 0.000 0.408 128 M N -0.409 119.242 119.600 0.084 0.000 2.175 128 M HA -0.127 4.353 4.480 -0.000 0.000 0.264 128 M C 2.002 178.325 176.300 0.037 0.000 1.063 128 M CA 1.610 56.940 55.300 0.051 0.000 1.119 128 M CB -1.464 31.158 32.600 0.036 0.000 1.377 128 M HN 0.382 nan 8.290 nan 0.000 0.415 129 E N 0.109 120.329 120.200 0.033 0.000 2.051 129 E HA -0.233 4.117 4.350 -0.000 0.000 0.192 129 E C 2.067 178.670 176.600 0.005 0.000 0.991 129 E CA 1.297 57.705 56.400 0.014 0.000 0.799 129 E CB -0.031 29.672 29.700 0.005 0.000 0.748 129 E HN 0.164 nan 8.360 nan 0.000 0.449 130 K N 1.092 121.494 120.400 0.003 0.000 2.026 130 K HA -0.097 4.223 4.320 -0.000 0.000 0.208 130 K C 1.838 178.446 176.600 0.013 0.000 1.048 130 K CA 1.574 57.855 56.287 -0.010 0.000 0.929 130 K CB -0.635 31.842 32.500 -0.038 0.000 0.713 130 K HN 0.108 nan 8.250 nan 0.000 0.439 131 A N 0.894 123.736 122.820 0.036 0.000 1.873 131 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 131 A C 2.242 179.840 177.584 0.023 0.000 1.193 131 A CA 2.164 54.223 52.037 0.036 0.000 0.629 131 A CB -0.784 18.244 19.000 0.046 0.000 0.826 131 A HN 0.601 nan 8.150 nan 0.000 0.447 132 E N -0.479 119.733 120.200 0.019 0.000 2.077 132 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 132 E C 2.207 178.812 176.600 0.008 0.000 0.989 132 E CA 0.926 57.334 56.400 0.013 0.000 0.800 132 E CB -0.238 29.470 29.700 0.012 0.000 0.746 132 E HN 0.556 nan 8.360 nan 0.000 0.452 133 A N 1.172 123.994 122.820 0.004 0.000 1.902 133 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 133 A C 1.744 179.328 177.584 0.000 0.000 1.181 133 A CA 1.952 53.989 52.037 -0.001 0.000 0.623 133 A CB -0.451 18.544 19.000 -0.009 0.000 0.818 133 A HN 0.228 nan 8.150 nan 0.000 0.443 134 D N -0.671 119.731 120.400 0.003 0.000 2.149 134 D HA -0.072 4.568 4.640 -0.000 0.000 0.201 134 D C 2.054 178.359 176.300 0.007 0.000 0.972 134 D CA 1.090 55.093 54.000 0.005 0.000 0.835 134 D CB -0.312 40.493 40.800 0.009 0.000 0.966 134 D HN 0.452 nan 8.370 nan 0.000 0.476 135 M N 0.206 119.812 119.600 0.010 0.000 2.080 135 M HA -0.169 4.311 4.480 -0.000 0.000 0.260 135 M C 2.035 178.339 176.300 0.007 0.000 1.068 135 M CA 1.389 56.695 55.300 0.010 0.000 1.109 135 M CB -0.158 32.449 32.600 0.012 0.000 1.342 135 M HN -0.068 nan 8.290 nan 0.000 0.405 136 K N 0.033 120.436 120.400 0.005 0.000 2.026 136 K HA -0.209 4.111 4.320 -0.000 0.000 0.208 136 K C 1.924 178.526 176.600 0.003 0.000 1.048 136 K CA 1.528 57.817 56.287 0.004 0.000 0.929 136 K CB -0.241 32.260 32.500 0.002 0.000 0.713 136 K HN 0.359 nan 8.250 nan 0.000 0.439 137 E N 0.984 121.185 120.200 0.002 0.000 2.118 137 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 137 E C 1.593 178.194 176.600 0.002 0.000 0.992 137 E CA 1.283 57.684 56.400 0.001 0.000 0.804 137 E CB 0.206 29.905 29.700 -0.001 0.000 0.741 137 E HN 0.302 nan 8.360 nan 0.000 0.458 138 Q N -1.473 118.329 119.800 0.004 0.000 2.360 138 Q HA 0.129 4.469 4.340 -0.000 0.000 0.202 138 Q C 0.811 176.814 176.000 0.005 0.000 0.915 138 Q CA 0.399 56.205 55.803 0.004 0.000 0.943 138 Q CB 1.110 29.852 28.738 0.006 0.000 1.064 138 Q HN 0.441 nan 8.270 nan 0.000 0.511 139 G N 1.071 109.874 108.800 0.004 0.000 2.141 139 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.242 139 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.242 139 G C 0.789 175.692 174.900 0.005 0.000 0.982 139 G CA 0.696 45.798 45.100 0.004 0.000 0.662 139 G HN 0.441 nan 8.290 nan 0.000 0.527 140 T N -3.264 111.294 114.554 0.006 0.000 3.040 140 T HA 0.734 5.084 4.350 -0.000 0.000 0.250 140 T C 1.003 175.707 174.700 0.008 0.000 1.058 140 T CA 1.340 63.444 62.100 0.007 0.000 0.988 140 T CB 0.755 69.628 68.868 0.009 0.000 0.993 140 T HN 1.734 nan 8.240 nan 0.000 0.519 141 A N 0.000 122.824 122.820 0.007 0.000 2.254 141 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 141 A CA 0.000 52.041 52.037 0.007 0.000 0.836 141 A CB 0.000 19.005 19.000 0.008 0.000 0.831 141 A HN 0.000 nan 8.150 nan 0.000 0.486