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 2b64_1_K DATA FIRST_RESID 11 DATA SEQUENCE KRQVASGRAY IHASYNNTIV TITDPDGNPI TWSSGGVIGY KGSRKGTPYA DATA SEQUENCE AQLAALDAAK KAMAYGMQSV DVIVRGTGAG REQAIRALQA SGLQVKSIVD DATA SEQUENCE DTPVPHNGCR PKKKFRKAS 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.519 176.600 -0.135 0.000 0.988 11 K CA 0.000 56.288 56.287 0.001 0.000 0.838 11 K CB 0.000 32.507 32.500 0.011 0.000 1.064 12 R N 0.781 121.173 120.500 -0.180 0.000 2.437 12 R HA 0.143 4.483 4.340 0.000 0.000 0.184 12 R C -0.753 175.505 176.300 -0.069 0.000 0.850 12 R CA 0.321 56.285 56.100 -0.228 0.000 1.073 12 R CB 0.784 30.776 30.300 -0.514 0.000 1.336 12 R HN 0.014 nan 8.270 nan 0.000 0.640 13 Q N 0.501 120.312 119.800 0.018 0.000 2.422 13 Q HA -0.113 4.227 4.340 0.000 0.000 0.313 13 Q C 0.103 176.123 176.000 0.033 0.000 1.308 13 Q CA 0.693 56.523 55.803 0.045 0.000 0.841 13 Q CB -1.492 27.262 28.738 0.026 0.000 0.948 13 Q HN 0.315 nan 8.270 nan 0.000 0.307 14 V N -0.616 119.331 119.914 0.055 0.000 2.996 14 V HA 0.337 4.457 4.120 0.000 0.000 0.235 14 V C 1.501 177.617 176.094 0.036 0.000 1.205 14 V CA 1.489 63.815 62.300 0.043 0.000 1.225 14 V CB 0.041 31.898 31.823 0.056 0.000 0.995 14 V HN 1.160 nan 8.190 nan 0.000 0.484 15 A N -0.030 122.815 122.820 0.042 0.000 3.995 15 A HA -0.235 4.085 4.320 0.000 0.000 0.247 15 A C 0.900 178.499 177.584 0.025 0.000 0.802 15 A CA 1.427 53.482 52.037 0.030 0.000 1.413 15 A CB -1.689 17.324 19.000 0.022 0.000 1.038 15 A HN 1.135 nan 8.150 nan 0.000 0.728 16 S N -2.091 113.626 115.700 0.027 0.000 2.588 16 S HA 0.815 5.285 4.470 0.000 0.000 0.275 16 S C 0.015 174.632 174.600 0.028 0.000 1.130 16 S CA 0.967 59.180 58.200 0.022 0.000 0.855 16 S CB 1.384 64.593 63.200 0.015 0.000 1.116 16 S HN 2.482 nan 8.310 nan 0.000 0.472 17 G N 2.250 111.063 108.800 0.022 0.000 2.452 17 G HA2 0.469 4.429 3.960 0.000 0.000 0.224 17 G HA3 0.469 4.429 3.960 0.000 0.000 0.224 17 G C -2.123 172.782 174.900 0.007 0.000 1.208 17 G CA -0.742 44.374 45.100 0.027 0.000 0.946 17 G HN 0.803 nan 8.290 nan 0.000 0.481 18 R N -0.836 119.671 120.500 0.011 0.000 2.808 18 R HA 0.828 5.168 4.340 0.000 0.000 0.272 18 R C -0.662 175.624 176.300 -0.025 0.000 0.995 18 R CA 0.026 56.098 56.100 -0.048 0.000 0.917 18 R CB 2.198 32.425 30.300 -0.122 0.000 1.217 18 R HN 1.159 nan 8.270 nan 0.000 0.471 19 A N 1.565 124.333 122.820 -0.087 0.000 2.332 19 A HA 0.548 4.868 4.320 0.000 0.000 0.300 19 A C -1.496 176.037 177.584 -0.086 0.000 1.153 19 A CA -0.532 51.493 52.037 -0.020 0.000 0.764 19 A CB 0.389 19.390 19.000 0.002 0.000 1.174 19 A HN 0.651 nan 8.150 nan 0.000 0.467 20 Y N 1.935 122.254 120.300 0.032 0.000 2.336 20 Y HA 0.474 5.024 4.550 0.000 0.000 0.335 20 Y C 0.236 176.159 175.900 0.037 0.000 1.046 20 Y CA 0.263 58.379 58.100 0.025 0.000 1.198 20 Y CB 1.231 39.698 38.460 0.012 0.000 1.182 20 Y HN 0.513 nan 8.280 nan 0.000 0.502 21 I N 4.548 125.222 120.570 0.173 0.000 2.355 21 I HA 0.243 4.413 4.170 0.000 0.000 0.288 21 I C -0.488 175.733 176.117 0.174 0.000 0.999 21 I CA -0.372 61.005 61.300 0.127 0.000 1.163 21 I CB 0.854 38.887 38.000 0.055 0.000 1.316 21 I HN 0.601 nan 8.210 nan 0.000 0.454 22 H N 6.010 125.097 119.070 0.029 0.000 2.600 22 H HA 0.844 5.400 4.556 0.000 0.000 0.357 22 H C -1.695 173.611 175.328 -0.037 0.000 1.106 22 H CA -0.776 55.267 56.048 -0.009 0.000 1.193 22 H CB 2.139 31.885 29.762 -0.026 0.000 1.594 22 H HN 0.715 nan 8.280 nan 0.000 0.526 23 A N 3.267 125.753 122.820 -0.556 0.000 2.517 23 A HA 0.430 4.750 4.320 0.000 0.000 0.297 23 A C -0.859 176.430 177.584 -0.492 0.000 1.050 23 A CA -0.357 51.407 52.037 -0.454 0.000 0.694 23 A CB 1.579 20.424 19.000 -0.260 0.000 1.277 23 A HN 0.717 nan 8.150 nan 0.000 0.400 24 S N 0.602 116.083 115.700 -0.366 0.000 2.718 24 S HA 0.606 5.076 4.470 0.000 0.000 0.300 24 S C -0.226 174.262 174.600 -0.186 0.000 1.117 24 S CA -0.383 57.682 58.200 -0.226 0.000 1.002 24 S CB 0.573 63.712 63.200 -0.102 0.000 1.092 24 S HN 0.602 nan 8.310 nan 0.000 0.542 25 Y N 1.305 121.605 120.300 0.000 0.000 2.544 25 Y HA 0.280 4.830 4.550 0.000 0.000 0.356 25 Y C 1.456 177.360 175.900 0.007 0.000 1.173 25 Y CA 0.004 58.111 58.100 0.011 0.000 1.318 25 Y CB -0.654 37.828 38.460 0.035 0.000 1.207 25 Y HN 0.688 nan 8.280 nan 0.000 0.490 26 N N -0.272 118.480 118.700 0.088 0.000 1.900 26 N HA 0.002 4.742 4.740 0.000 0.000 0.227 26 N C -1.197 174.327 175.510 0.023 0.000 1.411 26 N CA 0.206 53.293 53.050 0.062 0.000 0.780 26 N CB 0.563 39.092 38.487 0.070 0.000 1.082 26 N HN 0.205 nan 8.380 nan 0.000 0.505 27 N N -0.666 118.025 118.700 -0.014 0.000 2.846 27 N HA 0.222 4.962 4.740 0.000 0.000 0.248 27 N C -2.002 173.464 175.510 -0.074 0.000 1.097 27 N CA 0.010 53.046 53.050 -0.022 0.000 1.013 27 N CB 1.176 39.658 38.487 -0.008 0.000 1.686 27 N HN -0.196 nan 8.380 nan 0.000 0.520 28 T N 2.849 117.379 114.554 -0.039 0.000 2.792 28 T HA 0.698 5.048 4.350 0.000 0.000 0.280 28 T C 0.070 174.766 174.700 -0.007 0.000 0.990 28 T CA -0.549 61.518 62.100 -0.055 0.000 0.960 28 T CB 0.380 69.230 68.868 -0.030 0.000 0.939 28 T HN 0.483 nan 8.240 nan 0.000 0.439 29 I N -0.057 120.502 120.570 -0.017 0.000 2.646 29 I HA 0.928 5.098 4.170 0.000 0.000 0.299 29 I C -1.280 174.884 176.117 0.078 0.000 1.036 29 I CA -1.298 60.026 61.300 0.040 0.000 1.074 29 I CB 2.050 40.050 38.000 0.000 0.000 1.258 29 I HN 0.302 nan 8.210 nan 0.000 0.430 30 V N 3.254 123.244 119.914 0.128 0.000 2.588 30 V HA 0.649 4.769 4.120 0.000 0.000 0.304 30 V C -0.357 175.862 176.094 0.208 0.000 1.042 30 V CA -0.271 62.116 62.300 0.146 0.000 0.877 30 V CB 1.858 33.753 31.823 0.120 0.000 0.996 30 V HN 0.918 nan 8.190 nan 0.000 0.425 31 T N 5.248 119.923 114.554 0.202 0.000 3.011 31 T HA 0.548 4.898 4.350 0.000 0.000 0.303 31 T C -0.539 174.304 174.700 0.239 0.000 0.997 31 T CA -0.387 61.856 62.100 0.238 0.000 1.007 31 T CB 1.295 70.234 68.868 0.119 0.000 1.017 31 T HN 0.366 nan 8.240 nan 0.000 0.443 32 I N 3.998 124.701 120.570 0.221 0.000 2.519 32 I HA 0.438 4.608 4.170 0.000 0.000 0.287 32 I C 1.116 177.356 176.117 0.206 0.000 1.047 32 I CA -0.350 61.061 61.300 0.185 0.000 1.381 32 I CB 0.673 38.755 38.000 0.137 0.000 1.417 32 I HN 0.792 nan 8.210 nan 0.000 0.540 33 T N 0.801 115.477 114.554 0.204 0.000 2.901 33 T HA 0.477 4.827 4.350 0.000 0.000 0.293 33 T C -0.462 174.319 174.700 0.135 0.000 1.084 33 T CA -0.987 61.225 62.100 0.186 0.000 1.008 33 T CB 2.333 71.359 68.868 0.263 0.000 1.170 33 T HN 0.575 nan 8.240 nan 0.000 0.509 34 D N 0.192 120.657 120.400 0.108 0.000 2.371 34 D HA 0.232 4.872 4.640 0.000 0.000 0.242 34 D C -1.869 174.472 176.300 0.068 0.000 1.218 34 D CA -2.127 51.919 54.000 0.077 0.000 0.945 34 D CB -0.197 40.637 40.800 0.057 0.000 1.137 34 D HN 0.219 nan 8.370 nan 0.000 0.464 35 P HA -0.090 nan 4.420 nan 0.000 0.227 35 P C 0.196 177.519 177.300 0.038 0.000 1.145 35 P CA 1.130 64.251 63.100 0.035 0.000 0.769 35 P CB 0.219 31.934 31.700 0.025 0.000 0.769 36 D N -2.530 117.898 120.400 0.047 0.000 2.725 36 D HA 0.159 4.799 4.640 0.000 0.000 0.269 36 D C 1.758 178.101 176.300 0.071 0.000 1.018 36 D CA 1.374 55.401 54.000 0.046 0.000 0.956 36 D CB 0.049 40.869 40.800 0.032 0.000 1.141 36 D HN 0.214 nan 8.370 nan 0.000 0.478 37 G N 0.082 108.933 108.800 0.084 0.000 4.080 37 G HA2 -0.122 3.838 3.960 0.000 0.000 0.219 37 G HA3 -0.122 3.838 3.960 0.000 0.000 0.219 37 G C -0.309 174.632 174.900 0.067 0.000 0.843 37 G CA -0.571 44.596 45.100 0.111 0.000 0.856 37 G HN 0.068 nan 8.290 nan 0.000 0.616 38 N N 3.401 122.131 118.700 0.050 0.000 2.475 38 N HA 0.426 5.166 4.740 0.000 0.000 0.267 38 N C -2.078 173.470 175.510 0.064 0.000 1.169 38 N CA -0.710 52.362 53.050 0.037 0.000 0.947 38 N CB 1.520 40.022 38.487 0.026 0.000 1.061 38 N HN 0.189 nan 8.380 nan 0.000 0.466 39 P HA 0.028 nan 4.420 nan 0.000 0.272 39 P C 0.106 177.490 177.300 0.140 0.000 1.248 39 P CA 0.147 63.315 63.100 0.112 0.000 0.799 39 P CB 1.226 32.992 31.700 0.110 0.000 0.997 40 I N -1.649 119.038 120.570 0.196 0.000 3.620 40 I HA 0.113 4.283 4.170 0.000 0.000 0.255 40 I C 0.401 176.704 176.117 0.309 0.000 1.124 40 I CA 0.538 61.989 61.300 0.251 0.000 1.526 40 I CB 0.557 38.710 38.000 0.256 0.000 1.681 40 I HN 0.395 nan 8.210 nan 0.000 0.420 41 T N -0.714 113.978 114.554 0.231 0.000 2.802 41 T HA 0.424 4.774 4.350 0.000 0.000 0.311 41 T C -1.858 172.962 174.700 0.199 0.000 1.405 41 T CA -0.737 61.435 62.100 0.120 0.000 1.016 41 T CB 2.198 71.027 68.868 -0.066 0.000 1.352 41 T HN 0.449 nan 8.240 nan 0.000 0.498 42 W N -0.435 120.878 121.300 0.022 0.000 3.074 42 W HA 0.802 5.462 4.660 0.000 0.000 0.332 42 W C -1.677 174.848 176.519 0.009 0.000 1.253 42 W CA -1.014 56.344 57.345 0.021 0.000 1.180 42 W CB 1.030 30.510 29.460 0.034 0.000 1.445 42 W HN 1.012 nan 8.180 nan 0.000 0.573 43 S N 0.784 116.759 115.700 0.459 0.000 2.615 43 S HA 0.763 5.233 4.470 0.000 0.000 0.269 43 S C -0.949 173.867 174.600 0.360 0.000 1.161 43 S CA 0.291 58.696 58.200 0.341 0.000 0.817 43 S CB 1.462 64.715 63.200 0.089 0.000 1.131 43 S HN 1.271 nan 8.310 nan 0.000 0.467 44 S N 0.635 116.501 115.700 0.277 0.000 2.724 44 S HA 0.631 5.101 4.470 0.000 0.000 0.278 44 S C 1.233 175.932 174.600 0.165 0.000 1.190 44 S CA -0.012 58.304 58.200 0.195 0.000 0.860 44 S CB 0.354 63.664 63.200 0.184 0.000 1.206 44 S HN 1.425 nan 8.310 nan 0.000 0.507 45 G N 0.800 109.690 108.800 0.149 0.000 2.545 45 G HA2 0.037 3.997 3.960 0.000 0.000 0.217 45 G HA3 0.037 3.997 3.960 0.000 0.000 0.217 45 G C 1.313 176.347 174.900 0.224 0.000 1.218 45 G CA 1.063 46.281 45.100 0.196 0.000 0.787 45 G HN 1.461 nan 8.290 nan 0.000 0.571 46 G N -0.587 108.317 108.800 0.175 0.000 2.920 46 G HA2 0.162 4.122 3.960 0.000 0.000 0.208 46 G HA3 0.162 4.122 3.960 0.000 0.000 0.208 46 G C 1.376 176.348 174.900 0.119 0.000 1.159 46 G CA 0.713 45.903 45.100 0.150 0.000 0.784 46 G HN 0.350 nan 8.290 nan 0.000 0.535 47 V N 0.508 120.504 119.914 0.137 0.000 3.041 47 V HA 0.151 4.271 4.120 0.000 0.000 0.260 47 V C 1.313 177.416 176.094 0.014 0.000 1.105 47 V CA 0.896 63.255 62.300 0.098 0.000 1.125 47 V CB -0.172 31.747 31.823 0.161 0.000 0.730 47 V HN 0.357 nan 8.190 nan 0.000 0.479 48 I N 0.701 121.270 120.570 -0.001 0.000 3.266 48 I HA 0.448 4.618 4.170 0.000 0.000 0.346 48 I C 1.390 177.386 176.117 -0.202 0.000 1.458 48 I CA 0.302 61.541 61.300 -0.101 0.000 0.997 48 I CB 0.292 38.222 38.000 -0.115 0.000 1.733 48 I HN 0.244 nan 8.210 nan 0.000 0.507 49 G N 0.709 109.453 108.800 -0.093 0.000 2.180 49 G HA2 -0.341 3.619 3.960 0.000 0.000 0.263 49 G HA3 -0.341 3.619 3.960 0.000 0.000 0.263 49 G C 0.130 175.015 174.900 -0.026 0.000 0.989 49 G CA -0.013 45.040 45.100 -0.077 0.000 0.692 49 G HN 0.531 nan 8.290 nan 0.000 0.526 50 Y N 1.388 121.719 120.300 0.052 0.000 2.486 50 Y HA 0.285 4.835 4.550 0.000 0.000 0.348 50 Y C 1.073 177.002 175.900 0.047 0.000 1.000 50 Y CA -0.794 57.339 58.100 0.054 0.000 1.253 50 Y CB 0.652 39.151 38.460 0.066 0.000 1.140 50 Y HN -0.064 nan 8.280 nan 0.000 0.526 51 K N 3.373 123.917 120.400 0.241 0.000 2.276 51 K HA 0.275 4.595 4.320 0.000 0.000 0.283 51 K C 0.867 177.525 176.600 0.096 0.000 1.044 51 K CA 0.442 56.809 56.287 0.133 0.000 0.944 51 K CB 1.323 33.884 32.500 0.101 0.000 1.012 51 K HN 0.944 nan 8.250 nan 0.000 0.472 52 G N 2.522 111.366 108.800 0.073 0.000 2.634 52 G HA2 -0.452 3.508 3.960 0.000 0.000 0.318 52 G HA3 -0.452 3.508 3.960 0.000 0.000 0.318 52 G C 1.111 176.032 174.900 0.035 0.000 1.207 52 G CA 1.046 46.175 45.100 0.049 0.000 0.987 52 G HN 0.592 nan 8.290 nan 0.000 0.547 53 S N 0.929 116.639 115.700 0.015 0.000 2.419 53 S HA -0.062 4.408 4.470 0.000 0.000 0.233 53 S C 2.007 176.582 174.600 -0.041 0.000 1.016 53 S CA 1.643 59.841 58.200 -0.004 0.000 0.974 53 S CB -0.256 62.938 63.200 -0.010 0.000 0.786 53 S HN 0.743 nan 8.310 nan 0.000 0.492 54 R N 1.675 122.128 120.500 -0.078 0.000 2.293 54 R HA 0.094 4.434 4.340 0.000 0.000 0.219 54 R C 1.700 177.879 176.300 -0.202 0.000 1.091 54 R CA 0.669 56.614 56.100 -0.260 0.000 1.004 54 R CB -0.417 29.652 30.300 -0.385 0.000 0.865 54 R HN 0.542 nan 8.270 nan 0.000 0.469 55 K N 0.275 120.666 120.400 -0.016 0.000 2.228 55 K HA -0.009 4.311 4.320 0.000 0.000 0.202 55 K C 1.296 177.907 176.600 0.019 0.000 1.051 55 K CA 1.079 57.397 56.287 0.051 0.000 0.960 55 K CB 0.200 32.743 32.500 0.072 0.000 0.743 55 K HN 0.147 nan 8.250 nan 0.000 0.458 56 G N 1.352 110.152 108.800 -0.000 0.000 4.464 56 G HA2 0.074 4.034 3.960 0.000 0.000 0.297 56 G HA3 0.074 4.034 3.960 0.000 0.000 0.297 56 G C -0.767 174.141 174.900 0.013 0.000 1.342 56 G CA -0.150 44.957 45.100 0.012 0.000 1.335 56 G HN -0.011 nan 8.290 nan 0.000 0.609 57 T N 0.284 114.835 114.554 -0.004 0.000 2.900 57 T HA 0.565 4.915 4.350 0.000 0.000 0.295 57 T C -1.546 173.180 174.700 0.043 0.000 1.044 57 T CA -1.792 60.314 62.100 0.009 0.000 0.995 57 T CB 2.511 71.356 68.868 -0.039 0.000 1.072 57 T HN -0.045 nan 8.240 nan 0.000 0.473 58 P HA -0.159 nan 4.420 nan 0.000 0.216 58 P C 1.073 178.425 177.300 0.087 0.000 1.153 58 P CA 1.311 64.450 63.100 0.065 0.000 0.858 58 P CB -0.111 31.634 31.700 0.074 0.000 0.789 59 Y N 0.917 121.223 120.300 0.009 0.000 2.181 59 Y HA -0.156 4.394 4.550 0.000 0.000 0.288 59 Y C 2.583 178.535 175.900 0.086 0.000 1.146 59 Y CA 1.975 60.098 58.100 0.038 0.000 1.164 59 Y CB -0.960 37.517 38.460 0.029 0.000 0.982 59 Y HN -0.072 nan 8.280 nan 0.000 0.515 60 A N 0.370 123.292 122.820 0.170 0.000 1.858 60 A HA -0.124 4.196 4.320 0.000 0.000 0.216 60 A C 2.439 180.065 177.584 0.070 0.000 1.190 60 A CA 1.877 54.025 52.037 0.185 0.000 0.617 60 A CB -1.597 17.495 19.000 0.154 0.000 0.827 60 A HN 0.583 nan 8.150 nan 0.000 0.443 61 A N -0.622 122.221 122.820 0.038 0.000 1.958 61 A HA -0.299 4.021 4.320 0.000 0.000 0.221 61 A C 2.217 179.792 177.584 -0.015 0.000 1.178 61 A CA 2.148 54.193 52.037 0.013 0.000 0.642 61 A CB -0.591 18.412 19.000 0.005 0.000 0.816 61 A HN 0.662 nan 8.150 nan 0.000 0.453 62 Q N -0.065 119.699 119.800 -0.060 0.000 1.990 62 Q HA -0.140 4.200 4.340 0.000 0.000 0.200 62 Q C 2.144 178.072 176.000 -0.119 0.000 0.980 62 Q CA 1.844 57.582 55.803 -0.108 0.000 0.832 62 Q CB -0.450 28.176 28.738 -0.186 0.000 0.897 62 Q HN 0.645 nan 8.270 nan 0.000 0.427 63 L N 0.772 121.894 121.223 -0.169 0.000 2.043 63 L HA -0.231 4.109 4.340 0.000 0.000 0.212 63 L C 2.698 179.539 176.870 -0.049 0.000 1.075 63 L CA 1.457 56.221 54.840 -0.127 0.000 0.752 63 L CB -0.622 41.372 42.059 -0.109 0.000 0.891 63 L HN 0.315 nan 8.230 nan 0.000 0.432 64 A N -0.393 122.424 122.820 -0.005 0.000 1.877 64 A HA -0.189 4.131 4.320 0.000 0.000 0.216 64 A C 2.520 180.116 177.584 0.021 0.000 1.186 64 A CA 1.702 53.757 52.037 0.030 0.000 0.620 64 A CB -0.830 18.212 19.000 0.070 0.000 0.822 64 A HN 0.427 nan 8.150 nan 0.000 0.443 65 A N -0.281 122.543 122.820 0.007 0.000 1.892 65 A HA -0.154 4.166 4.320 0.000 0.000 0.218 65 A C 2.244 179.822 177.584 -0.010 0.000 1.188 65 A CA 1.704 53.743 52.037 0.004 0.000 0.631 65 A CB -0.719 18.276 19.000 -0.008 0.000 0.822 65 A HN 0.493 nan 8.150 nan 0.000 0.447 66 L N -0.896 120.309 121.223 -0.030 0.000 1.970 66 L HA -0.230 4.110 4.340 0.000 0.000 0.212 66 L C 2.522 179.370 176.870 -0.037 0.000 1.071 66 L CA 2.068 56.885 54.840 -0.038 0.000 0.751 66 L CB -0.529 41.498 42.059 -0.054 0.000 0.889 66 L HN 0.445 nan 8.230 nan 0.000 0.432 67 D N -0.469 119.909 120.400 -0.038 0.000 2.123 67 D HA -0.199 4.441 4.640 0.000 0.000 0.196 67 D C 2.055 178.327 176.300 -0.047 0.000 0.992 67 D CA 1.400 55.372 54.000 -0.047 0.000 0.833 67 D CB 0.116 40.889 40.800 -0.045 0.000 0.954 67 D HN 0.339 nan 8.370 nan 0.000 0.455 68 A N 0.185 122.997 122.820 -0.014 0.000 1.933 68 A HA 0.054 4.374 4.320 0.000 0.000 0.218 68 A C 2.296 179.867 177.584 -0.021 0.000 1.175 68 A CA 2.053 54.091 52.037 0.002 0.000 0.628 68 A CB -0.766 18.270 19.000 0.060 0.000 0.814 68 A HN 0.294 nan 8.150 nan 0.000 0.444 69 A N -0.432 122.375 122.820 -0.022 0.000 2.016 69 A HA -0.021 4.299 4.320 0.000 0.000 0.217 69 A C 2.040 179.593 177.584 -0.053 0.000 1.162 69 A CA 1.455 53.475 52.037 -0.030 0.000 0.662 69 A CB -0.284 18.703 19.000 -0.021 0.000 0.812 69 A HN 0.527 nan 8.150 nan 0.000 0.450 70 K N 0.018 120.381 120.400 -0.062 0.000 2.057 70 K HA -0.097 4.223 4.320 0.000 0.000 0.207 70 K C 1.651 178.183 176.600 -0.112 0.000 1.049 70 K CA 1.640 57.882 56.287 -0.075 0.000 0.931 70 K CB -0.120 32.337 32.500 -0.070 0.000 0.714 70 K HN 0.355 nan 8.250 nan 0.000 0.440 71 K N -0.031 120.281 120.400 -0.146 0.000 2.426 71 K HA 0.108 4.428 4.320 0.000 0.000 0.193 71 K C 1.781 178.187 176.600 -0.324 0.000 1.028 71 K CA 0.375 56.515 56.287 -0.245 0.000 1.047 71 K CB 0.419 32.764 32.500 -0.258 0.000 0.821 71 K HN 0.094 nan 8.250 nan 0.000 0.513 72 A N 1.225 123.935 122.820 -0.184 0.000 1.929 72 A HA -0.097 4.223 4.320 0.000 0.000 0.216 72 A C 2.052 179.573 177.584 -0.105 0.000 1.176 72 A CA 1.080 53.040 52.037 -0.128 0.000 0.628 72 A CB -0.312 18.662 19.000 -0.043 0.000 0.816 72 A HN 0.160 nan 8.150 nan 0.000 0.444 73 M N -0.437 119.106 119.600 -0.094 0.000 2.213 73 M HA -0.171 4.309 4.480 0.000 0.000 0.263 73 M C 2.490 178.751 176.300 -0.064 0.000 1.062 73 M CA 1.281 56.546 55.300 -0.059 0.000 1.105 73 M CB -0.467 32.102 32.600 -0.051 0.000 1.385 73 M HN 0.508 nan 8.290 nan 0.000 0.417 74 A N -0.194 122.537 122.820 -0.148 0.000 1.940 74 A HA -0.168 4.152 4.320 0.000 0.000 0.219 74 A C 1.073 178.673 177.584 0.027 0.000 1.176 74 A CA 1.392 53.349 52.037 -0.134 0.000 0.631 74 A CB -0.801 18.030 19.000 -0.282 0.000 0.814 74 A HN 0.537 nan 8.150 nan 0.000 0.446 75 Y N 0.170 120.467 120.300 -0.005 0.000 2.676 75 Y HA 0.426 4.976 4.550 0.000 0.000 0.331 75 Y C 1.530 177.431 175.900 0.001 0.000 1.128 75 Y CA -1.179 56.921 58.100 -0.001 0.000 1.360 75 Y CB -1.219 37.242 38.460 0.003 0.000 1.176 75 Y HN 0.364 nan 8.280 nan 0.000 0.518 76 G N 1.145 110.014 108.800 0.114 0.000 2.372 76 G HA2 -0.283 3.677 3.960 0.000 0.000 0.297 76 G HA3 -0.283 3.677 3.960 0.000 0.000 0.297 76 G C -0.023 174.912 174.900 0.059 0.000 1.005 76 G CA -0.034 45.105 45.100 0.066 0.000 1.173 76 G HN 0.205 nan 8.290 nan 0.000 0.511 77 M N -0.750 118.878 119.600 0.047 0.000 2.336 77 M HA 0.420 4.900 4.480 0.000 0.000 0.342 77 M C 0.883 177.194 176.300 0.017 0.000 1.128 77 M CA -0.272 55.051 55.300 0.038 0.000 1.016 77 M CB 1.907 34.535 32.600 0.046 0.000 1.665 77 M HN 0.406 nan 8.290 nan 0.000 0.445 78 Q N 0.507 120.316 119.800 0.016 0.000 2.570 78 Q HA 0.164 4.504 4.340 0.000 0.000 0.222 78 Q C 0.398 176.401 176.000 0.005 0.000 0.769 78 Q CA 0.004 55.811 55.803 0.007 0.000 0.934 78 Q CB 0.222 28.963 28.738 0.005 0.000 1.309 78 Q HN 0.705 nan 8.270 nan 0.000 0.565 79 S N 1.308 117.013 115.700 0.008 0.000 2.488 79 S HA 0.374 4.844 4.470 0.000 0.000 0.278 79 S C -0.687 173.914 174.600 0.002 0.000 1.259 79 S CA -0.290 57.912 58.200 0.003 0.000 1.061 79 S CB 0.120 63.322 63.200 0.004 0.000 0.910 79 S HN 0.123 nan 8.310 nan 0.000 0.491 80 V N 5.831 125.741 119.914 -0.006 0.000 2.488 80 V HA 0.321 4.441 4.120 0.000 0.000 0.293 80 V C -0.939 175.138 176.094 -0.029 0.000 1.027 80 V CA -0.929 61.363 62.300 -0.014 0.000 0.862 80 V CB 1.986 33.803 31.823 -0.011 0.000 1.008 80 V HN 0.857 nan 8.190 nan 0.000 0.428 81 D N 3.038 123.412 120.400 -0.043 0.000 2.225 81 D HA 0.593 5.233 4.640 0.000 0.000 0.249 81 D C -0.373 175.866 176.300 -0.102 0.000 1.052 81 D CA -0.041 53.921 54.000 -0.063 0.000 0.909 81 D CB 2.146 42.907 40.800 -0.064 0.000 1.186 81 D HN 0.268 nan 8.370 nan 0.000 0.431 82 V N 2.311 122.162 119.914 -0.106 0.000 2.715 82 V HA 0.495 4.615 4.120 0.000 0.000 0.310 82 V C -0.449 175.541 176.094 -0.173 0.000 1.054 82 V CA -0.687 61.532 62.300 -0.136 0.000 0.928 82 V CB 1.691 33.468 31.823 -0.076 0.000 1.007 82 V HN 0.375 nan 8.190 nan 0.000 0.437 83 I N 4.346 124.761 120.570 -0.257 0.000 2.465 83 I HA 0.505 4.675 4.170 0.000 0.000 0.291 83 I C -0.199 175.874 176.117 -0.074 0.000 1.014 83 I CA -0.568 60.601 61.300 -0.217 0.000 1.093 83 I CB 2.060 39.800 38.000 -0.433 0.000 1.267 83 I HN 0.468 nan 8.210 nan 0.000 0.431 84 V N 4.248 124.152 119.914 -0.016 0.000 2.481 84 V HA 0.750 4.870 4.120 0.000 0.000 0.286 84 V C -0.321 175.809 176.094 0.061 0.000 1.042 84 V CA -0.447 61.867 62.300 0.024 0.000 0.928 84 V CB 1.457 33.285 31.823 0.008 0.000 0.986 84 V HN 0.671 nan 8.190 nan 0.000 0.462 85 R N 3.185 123.739 120.500 0.090 0.000 2.574 85 R HA 0.694 5.034 4.340 0.000 0.000 0.288 85 R C 0.311 176.674 176.300 0.104 0.000 1.004 85 R CA 0.174 56.346 56.100 0.121 0.000 0.895 85 R CB 1.435 31.845 30.300 0.182 0.000 1.191 85 R HN 1.756 nan 8.270 nan 0.000 0.444 86 G N 1.577 110.416 108.800 0.065 0.000 2.888 86 G HA2 -0.290 3.670 3.960 0.000 0.000 0.441 86 G HA3 -0.290 3.670 3.960 0.000 0.000 0.441 86 G C -0.418 174.445 174.900 -0.063 0.000 1.461 86 G CA -0.190 44.910 45.100 0.001 0.000 0.897 86 G HN 0.717 nan 8.290 nan 0.000 0.547 87 T N -1.075 113.402 114.554 -0.129 0.000 2.829 87 T HA 0.761 5.111 4.350 0.000 0.000 0.282 87 T C 0.544 174.913 174.700 -0.552 0.000 0.990 87 T CA 0.383 62.367 62.100 -0.193 0.000 1.028 87 T CB 2.087 70.946 68.868 -0.014 0.000 0.951 87 T HN 2.011 nan 8.240 nan 0.000 0.460 88 G N 0.300 108.855 108.800 -0.409 0.000 2.482 88 G HA2 0.619 4.579 3.960 0.000 0.000 0.317 88 G HA3 0.619 4.579 3.960 0.000 0.000 0.317 88 G C -0.354 174.424 174.900 -0.204 0.000 1.241 88 G CA -1.175 43.650 45.100 -0.459 0.000 0.967 88 G HN 1.083 nan 8.290 nan 0.000 0.482 89 A N 0.655 123.440 122.820 -0.059 0.000 3.004 89 A HA 0.601 4.921 4.320 0.000 0.000 0.286 89 A C 1.295 178.918 177.584 0.066 0.000 1.632 89 A CA 0.471 52.616 52.037 0.181 0.000 1.339 89 A CB -0.844 18.345 19.000 0.315 0.000 1.136 89 A HN 2.323 nan 8.150 nan 0.000 0.577 90 G N 0.838 109.661 108.800 0.039 0.000 2.198 90 G HA2 -0.175 3.785 3.960 0.000 0.000 0.156 90 G HA3 -0.175 3.785 3.960 0.000 0.000 0.156 90 G C 1.116 176.017 174.900 0.001 0.000 1.012 90 G CA 0.220 45.335 45.100 0.025 0.000 0.692 90 G HN 0.599 nan 8.290 nan 0.000 0.492 91 R N 0.359 120.847 120.500 -0.021 0.000 2.139 91 R HA -0.137 4.203 4.340 0.000 0.000 0.243 91 R C 2.057 178.351 176.300 -0.010 0.000 1.145 91 R CA 2.187 58.269 56.100 -0.030 0.000 0.976 91 R CB -0.021 30.249 30.300 -0.050 0.000 0.866 91 R HN 0.431 nan 8.270 nan 0.000 0.449 92 E N 0.115 120.316 120.200 0.002 0.000 2.060 92 E HA -0.080 4.270 4.350 0.000 0.000 0.189 92 E C 1.879 178.483 176.600 0.006 0.000 0.974 92 E CA 0.944 57.347 56.400 0.006 0.000 0.808 92 E CB -0.040 29.667 29.700 0.013 0.000 0.768 92 E HN 0.179 nan 8.360 nan 0.000 0.453 93 Q N -0.089 119.718 119.800 0.012 0.000 2.248 93 Q HA -0.180 4.160 4.340 0.000 0.000 0.208 93 Q C 1.881 177.877 176.000 -0.006 0.000 0.984 93 Q CA 1.333 57.142 55.803 0.010 0.000 0.875 93 Q CB -0.203 28.551 28.738 0.026 0.000 0.910 93 Q HN 0.346 nan 8.270 nan 0.000 0.433 94 A N 0.744 123.561 122.820 -0.006 0.000 1.840 94 A HA -0.130 4.190 4.320 0.000 0.000 0.214 94 A C 2.098 179.677 177.584 -0.008 0.000 1.198 94 A CA 0.944 52.975 52.037 -0.010 0.000 0.608 94 A CB -0.657 18.340 19.000 -0.005 0.000 0.839 94 A HN 0.284 nan 8.150 nan 0.000 0.443 95 I N -0.771 119.796 120.570 -0.005 0.000 2.163 95 I HA -0.297 3.873 4.170 0.000 0.000 0.243 95 I C 2.741 178.854 176.117 -0.006 0.000 1.085 95 I CA 1.657 62.954 61.300 -0.005 0.000 1.347 95 I CB -0.326 37.671 38.000 -0.005 0.000 1.044 95 I HN 0.255 nan 8.210 nan 0.000 0.408 96 R N 0.415 120.913 120.500 -0.004 0.000 2.152 96 R HA -0.094 4.246 4.340 0.000 0.000 0.232 96 R C 2.349 178.644 176.300 -0.008 0.000 1.117 96 R CA 1.213 57.310 56.100 -0.003 0.000 0.981 96 R CB -0.288 30.013 30.300 0.002 0.000 0.870 96 R HN 0.407 nan 8.270 nan 0.000 0.451 97 A N 0.520 123.332 122.820 -0.014 0.000 1.968 97 A HA -0.058 4.262 4.320 0.000 0.000 0.217 97 A C 1.997 179.570 177.584 -0.018 0.000 1.169 97 A CA 0.830 52.854 52.037 -0.022 0.000 0.638 97 A CB -0.245 18.733 19.000 -0.037 0.000 0.812 97 A HN 0.185 nan 8.150 nan 0.000 0.446 98 L N -0.750 120.465 121.223 -0.013 0.000 2.141 98 L HA -0.206 4.134 4.340 0.000 0.000 0.209 98 L C 2.773 179.637 176.870 -0.011 0.000 1.094 98 L CA 1.206 56.040 54.840 -0.011 0.000 0.763 98 L CB -0.398 41.657 42.059 -0.007 0.000 0.908 98 L HN 0.469 nan 8.230 nan 0.000 0.437 99 Q N -0.483 119.312 119.800 -0.010 0.000 2.123 99 Q HA -0.089 4.251 4.340 0.000 0.000 0.199 99 Q C 2.412 178.407 176.000 -0.008 0.000 0.966 99 Q CA 1.321 57.119 55.803 -0.008 0.000 0.845 99 Q CB -0.146 28.588 28.738 -0.006 0.000 0.907 99 Q HN 0.543 nan 8.270 nan 0.000 0.439 100 A N 0.345 123.160 122.820 -0.009 0.000 2.016 100 A HA -0.050 4.270 4.320 0.000 0.000 0.217 100 A C 1.947 179.525 177.584 -0.010 0.000 1.162 100 A CA 0.888 52.920 52.037 -0.008 0.000 0.662 100 A CB -0.190 18.805 19.000 -0.008 0.000 0.812 100 A HN 0.200 nan 8.150 nan 0.000 0.450 101 S N -0.741 114.951 115.700 -0.013 0.000 2.851 101 S HA 0.362 4.832 4.470 0.000 0.000 0.227 101 S C 1.347 175.939 174.600 -0.013 0.000 0.958 101 S CA 1.038 59.229 58.200 -0.015 0.000 0.990 101 S CB -1.337 61.851 63.200 -0.019 0.000 0.790 101 S HN 1.491 nan 8.310 nan 0.000 0.509 102 G N 1.612 110.406 108.800 -0.010 0.000 2.574 102 G HA2 -0.278 3.682 3.960 0.000 0.000 0.301 102 G HA3 -0.278 3.682 3.960 0.000 0.000 0.301 102 G C 0.013 174.909 174.900 -0.008 0.000 1.166 102 G CA -0.183 44.912 45.100 -0.008 0.000 0.971 102 G HN 0.958 nan 8.290 nan 0.000 0.542 103 L N -0.158 121.060 121.223 -0.008 0.000 3.509 103 L HA -0.161 4.179 4.340 0.000 0.000 0.608 103 L C 0.927 177.793 176.870 -0.006 0.000 1.032 103 L CA 1.462 56.298 54.840 -0.007 0.000 1.125 103 L CB -0.897 41.157 42.059 -0.009 0.000 1.218 103 L HN 1.299 nan 8.230 nan 0.000 0.727 104 Q N 1.400 121.198 119.800 -0.004 0.000 3.651 104 Q HA -0.132 4.208 4.340 0.000 0.000 0.350 104 Q C -0.064 175.932 176.000 -0.007 0.000 1.182 104 Q CA 0.537 56.337 55.803 -0.004 0.000 1.149 104 Q CB -0.135 28.602 28.738 -0.002 0.000 1.015 104 Q HN 0.351 nan 8.270 nan 0.000 0.445 105 V N 5.429 125.339 119.914 -0.008 0.000 2.302 105 V HA -0.003 4.117 4.120 0.000 0.000 0.244 105 V C 1.391 177.478 176.094 -0.012 0.000 1.160 105 V CA -0.222 62.072 62.300 -0.011 0.000 1.127 105 V CB 0.398 32.215 31.823 -0.010 0.000 1.253 105 V HN 0.597 nan 8.190 nan 0.000 0.496 106 K N 2.721 123.112 120.400 -0.015 0.000 1.965 106 K HA 0.018 4.338 4.320 0.000 0.000 0.214 106 K C 1.051 177.641 176.600 -0.017 0.000 1.042 106 K CA 1.543 57.821 56.287 -0.015 0.000 0.950 106 K CB 0.049 32.539 32.500 -0.016 0.000 0.733 106 K HN 0.805 nan 8.250 nan 0.000 0.441 107 S N -1.095 114.590 115.700 -0.024 0.000 2.671 107 S HA 0.634 5.104 4.470 0.000 0.000 0.277 107 S C -0.481 174.098 174.600 -0.035 0.000 1.165 107 S CA -1.047 57.137 58.200 -0.026 0.000 0.822 107 S CB 1.290 64.475 63.200 -0.024 0.000 1.150 107 S HN 0.084 nan 8.310 nan 0.000 0.479 108 I N 0.577 121.128 120.570 -0.032 0.000 2.693 108 I HA 0.747 4.917 4.170 0.000 0.000 0.303 108 I C -1.153 174.941 176.117 -0.038 0.000 1.025 108 I CA -1.257 60.020 61.300 -0.038 0.000 1.086 108 I CB 2.185 40.170 38.000 -0.026 0.000 1.268 108 I HN 0.498 nan 8.210 nan 0.000 0.440 109 V N 2.279 122.165 119.914 -0.047 0.000 2.686 109 V HA 0.264 4.384 4.120 0.000 0.000 0.306 109 V C -0.634 175.445 176.094 -0.025 0.000 1.065 109 V CA -0.736 61.541 62.300 -0.038 0.000 0.894 109 V CB 1.972 33.763 31.823 -0.053 0.000 1.004 109 V HN 0.753 nan 8.190 nan 0.000 0.424 110 D N 2.794 123.188 120.400 -0.010 0.000 2.350 110 D HA 0.174 4.814 4.640 0.000 0.000 0.249 110 D C -0.475 175.831 176.300 0.010 0.000 1.119 110 D CA 0.322 54.324 54.000 0.002 0.000 0.886 110 D CB 1.954 42.758 40.800 0.006 0.000 1.195 110 D HN 0.736 nan 8.370 nan 0.000 0.437 111 D N 0.868 121.280 120.400 0.020 0.000 2.887 111 D HA -0.055 4.585 4.640 0.000 0.000 0.162 111 D C -0.364 175.957 176.300 0.034 0.000 1.495 111 D CA 0.310 54.328 54.000 0.031 0.000 1.531 111 D CB 0.311 41.139 40.800 0.046 0.000 1.459 111 D HN 0.468 nan 8.370 nan 0.000 0.256 112 T N 3.639 118.217 114.554 0.039 0.000 2.637 112 T HA -0.115 4.235 4.350 0.000 0.000 0.483 112 T C -2.540 172.180 174.700 0.033 0.000 0.787 112 T CA 0.150 62.273 62.100 0.038 0.000 2.753 112 T CB -0.795 68.093 68.868 0.033 0.000 1.511 112 T HN 0.151 nan 8.240 nan 0.000 0.430 113 P HA 0.527 nan 4.420 nan 0.000 0.287 113 P C -0.231 177.086 177.300 0.029 0.000 1.294 113 P CA -0.495 62.622 63.100 0.029 0.000 0.776 113 P CB 1.238 32.948 31.700 0.016 0.000 0.889 114 V N 6.196 126.138 119.914 0.047 0.000 2.532 114 V HA 0.462 4.582 4.120 0.000 0.000 0.295 114 V C -1.988 174.161 176.094 0.091 0.000 1.041 114 V CA -2.089 60.241 62.300 0.050 0.000 0.926 114 V CB 1.100 32.950 31.823 0.046 0.000 0.992 114 V HN 0.516 nan 8.190 nan 0.000 0.457 115 P HA 0.355 nan 4.420 nan 0.000 0.274 115 P C -0.574 176.864 177.300 0.231 0.000 1.246 115 P CA -0.279 62.888 63.100 0.111 0.000 0.795 115 P CB 0.316 32.043 31.700 0.045 0.000 1.006 116 H N 0.430 119.499 119.070 -0.003 0.000 2.749 116 H HA 0.121 4.677 4.556 0.000 0.000 0.306 116 H C -0.362 174.967 175.328 0.001 0.000 1.091 116 H CA -0.244 55.804 56.048 0.000 0.000 1.180 116 H CB -1.587 28.175 29.762 -0.000 0.000 1.349 116 H HN 0.276 nan 8.280 nan 0.000 0.570 117 N N -0.016 118.748 118.700 0.107 0.000 2.471 117 N HA -0.120 4.620 4.740 0.000 0.000 0.286 117 N C 0.865 176.405 175.510 0.050 0.000 1.327 117 N CA 0.998 54.084 53.050 0.059 0.000 0.657 117 N CB -1.209 37.303 38.487 0.041 0.000 0.901 117 N HN 0.691 nan 8.380 nan 0.000 0.531 118 G N -1.302 107.520 108.800 0.036 0.000 3.941 118 G HA2 0.284 4.244 3.960 0.000 0.000 0.222 118 G HA3 0.284 4.244 3.960 0.000 0.000 0.222 118 G C -0.116 174.792 174.900 0.013 0.000 1.118 118 G CA 0.197 45.311 45.100 0.023 0.000 0.880 118 G HN 0.573 nan 8.290 nan 0.000 0.546 119 C N 2.043 121.350 119.300 0.012 0.000 2.521 119 C HA 0.561 5.021 4.460 0.000 0.000 0.291 119 C C 0.610 175.609 174.990 0.014 0.000 1.074 119 C CA -1.485 57.537 59.018 0.006 0.000 1.495 119 C CB -0.364 27.372 27.740 -0.007 0.000 1.862 119 C HN 0.337 nan 8.230 nan 0.000 0.418 120 R N 2.987 123.500 120.500 0.020 0.000 2.538 120 R HA 0.240 4.580 4.340 0.000 0.000 0.282 120 R C -1.652 174.672 176.300 0.041 0.000 1.009 120 R CA -0.007 56.112 56.100 0.032 0.000 1.063 120 R CB 0.588 30.906 30.300 0.030 0.000 0.945 120 R HN 0.573 nan 8.270 nan 0.000 0.414 121 P HA 0.248 nan 4.420 nan 0.000 0.310 121 P C -1.075 176.305 177.300 0.132 0.000 1.309 121 P CA -0.760 62.402 63.100 0.103 0.000 0.769 121 P CB 0.719 32.515 31.700 0.159 0.000 1.327 122 K N -0.409 120.120 120.400 0.214 0.000 2.168 122 K HA 0.151 4.471 4.320 0.000 0.000 0.258 122 K C 1.302 177.972 176.600 0.117 0.000 1.010 122 K CA -0.521 55.868 56.287 0.171 0.000 0.929 122 K CB 0.541 33.173 32.500 0.221 0.000 0.998 122 K HN 0.301 nan 8.250 nan 0.000 0.479 123 K N 1.862 122.290 120.400 0.047 0.000 2.189 123 K HA -0.299 4.021 4.320 0.000 0.000 0.207 123 K C 1.803 178.374 176.600 -0.048 0.000 1.046 123 K CA 1.797 58.086 56.287 0.004 0.000 0.928 123 K CB 0.049 32.544 32.500 -0.009 0.000 0.720 123 K HN 0.465 nan 8.250 nan 0.000 0.458 124 K N -0.433 119.895 120.400 -0.120 0.000 2.026 124 K HA -0.127 4.193 4.320 0.000 0.000 0.208 124 K C 1.407 177.761 176.600 -0.411 0.000 1.048 124 K CA 1.601 57.680 56.287 -0.346 0.000 0.929 124 K CB -0.038 32.111 32.500 -0.586 0.000 0.713 124 K HN 0.123 nan 8.250 nan 0.000 0.439 125 F N 0.623 120.580 119.950 0.012 0.000 2.727 125 F HA 0.206 4.733 4.527 0.000 0.000 0.302 125 F C 1.642 177.450 175.800 0.013 0.000 1.097 125 F CA -0.477 57.532 58.000 0.016 0.000 1.330 125 F CB 0.214 39.229 39.000 0.024 0.000 1.084 125 F HN -0.117 nan 8.300 nan 0.000 0.578 126 R N 1.044 121.621 120.500 0.128 0.000 0.606 126 R HA 0.076 4.416 4.340 0.000 0.000 0.045 126 R C 1.006 177.334 176.300 0.048 0.000 0.455 126 R CA -0.113 56.035 56.100 0.080 0.000 2.173 126 R CB -0.266 30.065 30.300 0.052 0.000 0.492 126 R HN -0.088 nan 8.270 nan 0.000 0.806 127 K N -0.878 119.536 120.400 0.023 0.000 3.104 127 K HA -0.255 4.065 4.320 0.000 0.000 0.285 127 K C 0.431 177.041 176.600 0.018 0.000 1.136 127 K CA 0.932 57.225 56.287 0.010 0.000 0.842 127 K CB -1.942 30.553 32.500 -0.008 0.000 1.217 127 K HN 0.568 nan 8.250 nan 0.000 0.467 128 A N 0.756 123.594 122.820 0.030 0.000 3.364 128 A HA 0.522 4.842 4.320 0.000 0.000 0.157 128 A C 0.730 178.327 177.584 0.022 0.000 1.964 128 A CA 0.909 52.966 52.037 0.032 0.000 1.162 128 A CB -0.077 18.950 19.000 0.045 0.000 1.836 128 A HN 0.508 nan 8.150 nan 0.000 0.802 129 S N 0.000 115.713 115.700 0.022 0.000 2.498 129 S HA 0.000 4.470 4.470 0.000 0.000 0.327 129 S CA 0.000 58.209 58.200 0.015 0.000 1.107 129 S CB 0.000 63.208 63.200 0.013 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517